data_3cys_residue save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID ? _Software.ID 1 _Software.Name MolProbity _Software.Version 4.0 _Software.Details . save_ save_CYRANGE _Software.Sf_category software _Software.Sf_framecode CYRANGE _Software.Entry_ID ? _Software.ID 2 _Software.Name CYRANGE _Software.Version 2.0 _Software.Details . save_ save_Structure_validation_residue _Structure_validation_residue.Sf_category structure_validation _Structure_validation_residue.Sf_framecode Structure_validation_residue _Structure_validation_residue.Entry_ID ? _Structure_validation_residue.List_ID 1 _Structure_validation_residue.PDB_accession_code 3cys _Structure_validation_residue.Date_analyzed 2016-10-08 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 62.9 m-80 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.311 -0.626 . . . . 2.51 109.311 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 166.77 28.51 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.451 1.764 . . . . 1.82 110.996 176.347 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.9 m -129.04 147.81 50.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 2.78 110.405 178.277 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 9.6 t -140.35 155.28 23.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 3.69 109.309 -175.675 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 11.9 p90 -162.33 169.89 19.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 4.22 111.039 177.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 49.5 p90 -160.6 156.72 26.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 6.34 110.984 171.419 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 23.6 t70 -101.21 146.39 27.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 2.51 109.276 -171.538 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.4 mp -110.01 136.85 44.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 2.49 109.297 -179.402 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -118.04 122.13 42.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 2.0 109.252 -179.178 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 77.8 t -93.87 94.04 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 2.51 109.251 174.073 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 49.92 83.7 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 2.85 109.302 179.398 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 49.42 42.13 33.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.475 1.109 . . . . 1.48 111.018 174.439 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -156.73 125.66 3.03 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.506 0.768 . . . . 2.97 110.308 176.917 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 116.52 4.6 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.454 1.765 . . . . 1.1 111.008 -178.747 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 44.0 tp -80.07 -45.38 18.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 2.95 109.342 -179.634 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 162.03 176.43 34.1 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.484 1.115 . . . . 0.91 110.982 -179.137 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -102.4 146.94 27.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 5.57 110.316 -177.255 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 31.6 t -127.15 125.18 65.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 2.37 109.311 174.018 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 87.5 p -114.9 164.56 13.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 2.08 110.008 -176.495 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 20.6 m-85 -147.42 141.82 26.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 3.65 110.955 -177.117 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -106.08 125.88 51.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 3.8 110.28 175.239 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 25.9 mt -99.23 148.5 24.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.551 1.157 . . . . 3.23 109.3 -174.265 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.0 m-85 -95.24 61.84 2.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 3.39 110.989 177.884 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.71 -23.25 66.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 1.91 109.328 179.41 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.0 t70 -58.25 -39.27 78.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 2.21 109.314 177.77 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.9 mptp? -91.17 -34.97 14.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 4.35 109.309 -174.399 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.1 m -136.07 71.01 62.72 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 2.21 109.296 -176.032 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 62.03 5.74 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.507 1.793 . . . . 3.62 110.998 177.809 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp -161.87 -53.96 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 5.34 109.325 -177.787 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 30.2 m -87.07 -14.12 42.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.427 1.079 . . . . 2.57 110.411 -173.805 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -69.07 -35.68 76.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 1.91 109.277 174.47 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -64.58 -38.38 90.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 3.06 110.28 -178.362 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 10.8 t-20 -52.38 -47.92 65.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 3.79 109.256 178.272 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . 0.458 ' CE2' ' CZ ' ' A' ' 112' ' ' PHE . 20.1 t80 -65.09 -43.24 92.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.107 . . . . 4.81 110.989 178.811 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.97 -41.0 77.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 5.69 110.286 -177.537 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -75.72 -26.25 57.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 2.24 109.328 -173.715 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -77.51 -13.88 59.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 3.38 109.276 -171.693 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 36.1 t -74.48 -70.02 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 3.85 109.966 174.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 t -50.62 -29.77 11.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 4.39 110.439 175.07 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . 0.438 ' HA2' ' O ' ' A' ' 46' ' ' PHE . . . 63.09 37.77 95.47 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.49 1.119 . . . . 4.62 110.987 168.294 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -82.86 -169.17 2.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 0.779 . . . . 7.9 110.322 161.758 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.4 mtpp 69.14 9.19 7.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 4.91 109.278 177.378 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 88.91 32.01 11.52 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.142 . . . . 5.94 110.984 169.557 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.438 ' O ' ' HA2' ' A' ' 42' ' ' GLY . 1.9 p90 179.75 171.54 1.05 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 0.768 . . . . 5.18 110.992 173.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 155.0 -165.41 32.18 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.508 1.13 . . . . 4.03 110.976 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . 0.502 ' CZ ' ' CZ ' ' A' ' 112' ' ' PHE . 1.0 OUTLIER -92.82 -2.62 55.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 0.755 . . . . 7.91 110.975 -175.001 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . 0.469 ' NZ ' ' OD1' ' A' ' 160' ' ' ASP . 0.3 OUTLIER -83.79 55.53 3.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 3.82 109.309 179.772 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -114.53 -0.24 23.36 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 3.03 111.017 174.553 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.4 p 44.62 73.1 0.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 0.789 . . . . 7.18 110.017 179.401 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 35.7 t -171.7 151.06 2.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 4.51 108.279 179.339 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -126.04 150.07 48.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 8.32 110.974 173.433 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 7.0 m170 -79.13 -66.39 0.87 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 3.64 109.554 179.162 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 18.7 ptt180 -166.72 156.39 11.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 6.02 110.256 -175.43 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 44.9 mt -136.04 116.06 17.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 2.05 109.327 179.036 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.402 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 58.3 mt -104.22 128.27 27.45 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 2.01 109.308 175.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . 0.402 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -74.99 109.99 3.03 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.451 1.764 . . . . 1.04 111.019 -178.205 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 93.05 46.27 3.38 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.55 1.156 . . . . 0.8 111.041 176.614 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.489 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 2.5 t80 -156.9 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 0.758 . . . . 3.49 110.991 174.828 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.489 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -157.88 166.19 33.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 2.55 110.999 -174.233 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 44.4 t -154.17 130.31 10.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 2.75 108.31 -179.103 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . 0.533 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 8.9 tp60 -172.22 -145.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 8.6 110.319 171.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 130.81 160.1 9.84 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.45 1.094 . . . . 2.96 110.947 -177.673 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 111.44 -166.75 12.29 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.008 -0.837 . . . . 3.88 111.008 177.863 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 7.6 t0 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.504 0.767 . . . . 7.38 109.302 175.52 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.054 -0.35 . . . . 2.79 110.054 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 5.4 pt -77.04 -7.41 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 2.91 109.314 -177.265 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 43.6 m-85 -113.3 10.28 18.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.15 . . . . 3.94 110.996 177.027 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 121.06 177.31 15.61 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.475 1.109 . . . . 2.96 111.01 -176.621 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.3 pt-20 -74.97 -5.15 42.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 0.761 . . . . 4.14 110.293 -178.407 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.69 170.62 15.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 7.54 109.317 169.211 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -166.22 141.13 4.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 5.17 110.986 -175.748 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 27.6 mt-10 -66.17 173.96 2.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 3.88 110.296 -175.53 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -98.31 -178.05 3.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 3.48 109.299 177.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -117.44 -66.78 1.05 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 4.29 110.282 -178.068 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 10.9 p30 -177.65 -177.14 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 2.7 109.304 -174.916 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 67.2 m-85 -136.16 43.97 2.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 3.11 111.025 175.381 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 40.2 mt -61.49 -37.6 78.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 2.43 109.289 175.384 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -82.87 162.42 21.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 3.52 109.298 178.722 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -136.84 -178.1 5.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 6.29 109.344 -176.216 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 10.4 m-70 -105.74 99.0 8.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 3.79 109.635 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 17.1 p -77.36 -21.43 53.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 2.22 110.412 -176.242 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.18 -136.34 5.63 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.496 1.122 . . . . 0.9 111.001 179.68 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.46 38.13 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.478 1.778 . . . . 0.87 111.005 -179.06 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.84 18.98 55.33 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.465 1.103 . . . . 0.9 111.017 178.661 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.5 mm -100.25 123.07 52.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.463 0.743 . . . . 2.67 109.282 -179.875 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 17.2 tp -93.66 111.84 23.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.561 1.163 . . . . 3.29 109.245 179.288 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 6.1 p -125.38 152.43 44.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 2.49 110.013 -174.533 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 81.0 mtp -82.57 172.39 13.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 2.43 110.973 179.063 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -124.51 145.06 49.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 2.21 109.283 172.434 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 1.7 p-10 -143.68 158.56 43.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.093 . . . . 4.22 109.273 -172.403 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -127.46 24.37 6.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 2.64 109.315 -177.484 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 154.5 -179.01 30.96 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.5 1.125 . . . . 1.22 110.955 178.377 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 138.15 22.61 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.439 1.758 . . . . 1.82 110.965 179.524 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 17.0 m-80 56.06 28.87 13.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 4.88 109.305 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 92.8 m -130.37 78.61 1.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 3.61 110.423 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 34.0 m-80 -113.59 93.23 4.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 4.89 109.326 177.543 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -53.55 -69.82 1.11 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.535 1.147 . . . . 2.65 110.963 -176.82 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 1.7 m 176.6 -44.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 3.57 110.001 -177.914 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 8.6 tp-100 -51.16 136.49 23.92 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 7.19 110.305 -174.449 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . 0.547 ' O ' ' CD1' ' A' ' 113' ' ' PHE . 28.8 p90 -121.3 -168.44 1.68 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 4.46 111.011 173.919 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.547 ' CD1' ' O ' ' A' ' 112' ' ' PHE . 7.9 m-85 -159.04 158.95 34.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 6.82 111.033 174.769 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 5.2 mt -92.1 134.51 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 2.48 109.259 170.753 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 80.9 m -95.65 116.72 29.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 2.4 108.316 173.146 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 3.2 m -101.47 20.95 15.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 2.43 110.39 -179.425 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -168.09 177.83 5.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 2.06 109.273 178.438 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 6.4 ttmm -79.03 89.69 4.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 4.54 109.248 179.294 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 64.5 p -83.69 80.16 9.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 2.24 110.377 175.411 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -76.56 -15.47 59.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 3.94 110.3 -168.716 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 39.1 p90 -94.91 -7.42 40.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 1.33 108.005 -173.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.1 mt -98.9 -22.47 15.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 1.84 109.323 177.371 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 20.0 t0 -61.2 129.07 39.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 2.55 109.341 179.281 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 98.69 -16.89 59.1 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.514 1.134 . . . . 2.75 110.982 179.714 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 31.6 mtpt -104.5 -48.99 3.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 6.02 109.308 179.587 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 4.2 m-70 -88.66 152.37 21.86 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.478 1.111 . . . . 3.3 109.572 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 78.3 t -94.46 125.62 47.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 2.27 109.276 178.5 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 84.8 t -97.94 120.81 47.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 2.15 109.264 174.586 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 34.7 p90 -136.0 14.53 3.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 4.69 111.036 -170.259 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 175.97 175.3 43.24 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.501 1.125 . . . . 1.55 111.027 -179.284 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 2.8 mtpm? -139.72 164.29 30.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 0.767 . . . . 5.29 109.282 177.832 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 16.4 t -90.0 99.52 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 2.27 109.326 176.173 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 10.9 tmtt? -66.44 -55.47 15.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 5.98 109.288 179.905 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 40.8 tt0 -142.99 136.88 28.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 3.61 110.284 -178.545 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 131.76 -12.21 5.39 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.498 1.124 . . . . 1.11 111.046 -179.543 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 84.1 mmm -51.48 -32.0 25.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 2.33 111.052 178.473 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.9 t30 -64.18 -40.7 96.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 3.42 109.318 179.746 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 24.1 mm -71.29 -37.47 65.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 2.05 109.268 -179.218 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 50.6 t -62.85 -44.06 99.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 2.07 109.295 178.27 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 10.8 tm-20 -61.6 -45.75 92.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 3.91 110.319 178.47 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.66 -35.96 73.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 2.64 109.317 178.762 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 7.9 ttm -69.53 -45.77 68.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.088 . . . . 3.4 110.988 179.717 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 26.9 mt-10 -65.5 -32.33 73.88 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 2.66 110.302 -177.289 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 16.6 mmm-85 -57.53 -27.43 62.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 6.38 110.259 -178.666 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 35.1 m-85 -109.8 29.36 7.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 5.17 111.008 -179.793 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.83 -179.7 22.71 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.473 1.108 . . . . 1.89 111.011 177.753 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 65.3 m -163.88 160.49 22.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 0.78 . . . . 3.25 110.005 -177.746 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 43.1 ptt85 -85.29 -4.29 59.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.138 . . . . 8.58 110.26 -174.8 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 42.2 p30 -80.94 -4.9 56.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 4.15 109.297 -179.132 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 83.81 32.68 23.5 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.541 1.151 . . . . 3.16 110.997 178.147 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -133.2 148.88 52.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 0.736 . . . . 5.9 109.31 172.587 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 152' ' ' THR . . . . . 0.558 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.3 OUTLIER -145.83 129.63 17.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 4.31 110.406 -173.895 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 153' ' ' SER . . . . . 0.558 ' C ' ' O ' ' A' ' 152' ' ' THR . 0.5 OUTLIER 27.59 61.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 7.4 109.979 174.485 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 7.4 mtpm? 68.88 -79.16 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 5.98 109.283 177.252 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 1.1 mtmm -162.03 90.74 0.77 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 7.79 109.272 -173.491 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 13.5 mt -83.11 136.84 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 2.85 109.322 178.469 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.4 p -136.54 154.46 50.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 2.77 110.388 179.649 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 4.5 mm -70.22 117.47 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 3.1 109.295 173.508 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -72.37 -58.44 3.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 2.24 109.286 -179.312 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . 0.469 ' OD1' ' NZ ' ' A' ' 49' ' ' LYS . 51.6 m-20 -156.79 160.58 39.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.455 1.097 . . . . 3.23 109.317 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 61.6 m -109.25 161.14 15.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 3.22 108.303 -177.538 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . 0.425 ' O ' ' CB ' ' A' ' 163' ' ' GLN . . . -107.4 -99.08 2.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.524 1.14 . . . . 3.08 111.035 -169.483 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . 0.425 ' CB ' ' O ' ' A' ' 162' ' ' GLY . 0.1 OUTLIER 78.94 95.84 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 0.739 . . . . 4.77 110.326 -171.588 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 4.3 mt -94.72 88.21 5.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 2.87 109.299 179.823 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 7.3 110.293 -177.638 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.281 -0.637 . . . . 2.52 109.281 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 165.29 31.67 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.472 1.775 . . . . 1.46 111.032 -170.336 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -121.29 149.54 42.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 2.77 110.359 -178.256 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.0 m -131.19 171.02 18.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 2.16 109.233 178.686 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 23.1 p90 -139.3 154.65 47.96 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 3.67 111.086 179.073 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 81.4 m-85 -140.2 122.66 16.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 4.59 111.046 176.275 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 12.4 t70 -91.39 133.78 35.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 2.35 109.308 -175.453 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 31.6 mm -105.2 141.0 21.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 2.79 109.365 -176.33 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -133.55 110.78 10.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.088 . . . . 1.92 109.269 176.207 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 44.2 t -97.19 99.22 8.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.484 1.115 . . . . 2.48 109.304 179.406 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.0 p-10 40.89 84.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 3.79 109.277 -179.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 49.99 35.25 25.09 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.445 1.091 . . . . 1.56 111.043 172.419 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.9 tm-20 -149.95 117.08 3.57 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 3.5 110.263 177.349 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 104.76 1.96 Allowed 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.47 1.774 . . . . 1.27 110.977 178.791 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 62.2 tp -73.42 -43.17 61.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 2.82 109.323 -176.784 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 167.13 -169.35 40.9 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.495 1.122 . . . . 1.06 110.945 179.551 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 35.0 ttm180 -130.32 135.12 47.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 5.5 110.295 -177.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.6 t -105.49 146.87 11.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 2.15 109.297 -176.875 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 5.0 p -124.93 151.63 45.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 2.78 109.981 179.521 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 93.1 m-85 -143.74 163.9 32.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 3.22 110.974 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.5 pt-20 -130.35 140.06 50.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 2.47 110.329 175.593 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 9.6 mp -109.2 128.41 55.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 3.77 109.295 -177.507 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 25.8 m-85 -85.16 73.93 10.55 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.464 1.103 . . . . 3.4 110.967 179.403 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.85 -12.95 60.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 1.88 109.294 -178.535 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.3 t70 -82.1 1.1 37.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 2.5 109.221 177.593 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.99 -53.0 2.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 4.61 109.242 174.303 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -135.42 83.16 38.3 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.516 1.135 . . . . 2.13 109.269 -176.584 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.12 -34.63 3.58 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.487 1.782 . . . . 2.14 110.955 178.23 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.02 -32.46 64.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 7.07 109.312 179.816 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -88.59 -45.23 10.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 2.24 110.381 -178.531 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -55.52 -41.07 72.63 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 1.57 109.307 -177.111 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.7 -37.49 70.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 3.1 110.223 -176.338 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 20.0 m-80 -87.78 45.09 1.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.602 1.189 . . . . 5.36 109.267 -176.24 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.8 m-85 -159.15 -50.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 7.25 110.981 178.097 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 3.3 ptt-85 -63.17 -22.44 66.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 6.51 110.335 175.4 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -74.28 -38.77 63.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 1.69 109.268 174.67 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 8.3 mt -68.92 -36.24 77.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 2.94 109.269 177.359 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 11.2 m -68.08 -46.55 70.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 3.35 110.024 -177.604 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 2.6 t -78.3 -18.48 55.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 2.74 110.38 -179.266 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 58.05 33.76 70.42 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.513 1.133 . . . . 2.82 111.045 171.825 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -65.39 -30.26 71.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 0.738 . . . . 6.19 110.302 177.645 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.9 tppt? -68.46 -30.74 69.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 5.22 109.274 179.14 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 134.79 -28.47 3.08 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.48 1.113 . . . . 4.58 111.016 177.877 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 46.9 p90 -131.77 -178.59 4.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 0.749 . . . . 4.32 110.992 -175.385 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 149.69 -131.58 3.7 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 3.39 111.075 179.715 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 73.9 m-85 -79.17 68.97 5.27 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 0.782 . . . . 7.39 110.985 -177.635 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 15.6 ptmt -165.38 43.0 0.07 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 1.14 . . . . 4.75 109.339 169.307 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -66.62 -60.04 6.59 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.503 1.127 . . . . 4.04 110.972 -176.444 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -176.71 -73.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 0.763 . . . . 6.3 110.027 -177.53 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 49.5 t -147.27 147.67 30.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 5.47 108.289 -169.854 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 4.4 m-30 -59.46 148.32 33.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 8.59 110.934 174.665 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.06 -63.38 1.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 4.03 109.648 -179.155 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 13.3 tpp180 -123.34 129.56 51.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 5.03 110.333 -171.438 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 16.6 mt -133.58 76.07 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 2.18 109.233 176.443 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 38.2 mt -74.91 131.08 79.7 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.445 1.091 . . . . 2.15 109.33 174.74 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.03 119.36 5.61 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.556 1.819 . . . . 1.37 110.969 -178.692 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 86.17 49.03 4.37 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.504 1.127 . . . . 1.12 111.028 175.714 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -159.65 -68.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 0.743 . . . . 3.61 110.993 177.715 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -166.0 174.91 8.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 2.4 111.026 -172.128 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 32.4 m -140.44 102.51 4.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 2.61 108.315 179.415 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 64.4 tp60 -82.53 132.95 35.19 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.521 1.138 . . . . 5.77 110.272 177.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -75.41 -163.61 12.67 Favored Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.481 1.113 . . . . 3.3 111.034 -172.62 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -88.03 -27.97 24.57 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.991 -0.844 . . . . 5.4 110.991 -176.743 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 1.8 t0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.433 0.725 . . . . 5.57 109.328 174.493 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 32.6 m . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.998 -0.371 . . . . 2.88 109.998 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -104.68 1.02 10.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.506 1.129 . . . . 3.23 109.262 -177.169 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -107.57 -6.05 17.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 4.96 111.022 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 164.17 -69.05 0.21 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.593 1.183 . . . . 2.92 110.974 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -163.59 -46.84 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 0.757 . . . . 4.04 110.329 -179.795 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -169.29 169.35 9.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 6.67 109.356 -179.036 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 32.2 p90 -152.98 166.48 32.26 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.607 1.192 . . . . 3.77 111.024 -178.556 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 47.1 mt-10 -55.11 163.61 1.04 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 5.45 110.321 -176.173 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -89.52 153.58 20.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 3.17 109.353 -178.47 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -87.62 -75.36 0.41 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 4.63 110.295 -175.233 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -178.4 170.75 1.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 3.11 109.236 179.619 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 38.0 m-85 -104.48 46.3 0.92 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.569 1.168 . . . . 3.35 111.026 178.736 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 64.4 mt -51.72 -51.3 27.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 2.03 109.359 178.621 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.9 mp -85.44 153.21 22.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 3.85 109.282 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 21.8 mtpp -116.87 -179.53 3.72 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.506 1.129 . . . . 4.25 109.233 -174.894 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . 0.558 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 3.8 m170 -108.6 83.14 1.72 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.456 1.097 . . . . 3.76 109.575 178.383 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.5 p -60.09 -44.38 94.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 2.18 110.402 -174.512 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 178.46 -139.18 3.97 Favored Glycine 0 CA--C 1.532 1.108 0 O-C-N 124.508 1.13 . . . . 0.61 110.94 -177.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 135.51 19.21 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.537 1.809 . . . . 0.64 111.036 -179.366 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.44 52.63 1.97 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.456 1.097 . . . . 1.15 110.992 175.541 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -129.0 135.21 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.448 0.734 . . . . 3.06 109.28 174.365 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 12.6 tp -84.49 85.94 7.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.095 . . . . 3.1 109.283 -178.604 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.7 t -103.77 143.57 32.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 2.62 110.028 -173.237 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 71.0 mtp -92.97 151.75 19.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 2.46 110.898 -176.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . 0.448 ' O ' ' HB2' ' A' ' 102' ' ' ASN . . . -81.0 -89.21 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 2.82 109.267 -178.248 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . 0.448 ' HB2' ' O ' ' A' ' 101' ' ' ALA . 7.5 m-20 81.33 113.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 4.28 109.28 170.049 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -85.18 58.42 5.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.446 1.091 . . . . 2.47 109.305 -176.339 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 103.74 -163.05 15.41 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.447 1.092 . . . . 1.51 110.983 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 140.39 25.3 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.465 1.771 . . . . 1.57 110.957 -178.768 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 40.2 t-20 62.0 42.08 10.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 4.71 109.344 172.621 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -128.98 15.53 6.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.386 1.054 . . . . 4.56 110.456 161.776 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . 0.485 ' C ' ' OD1' ' A' ' 108' ' ' ASN . 8.4 t-20 -80.26 108.72 14.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 5.45 109.279 -177.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 157.86 66.34 0.01 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.486 1.116 . . . . 4.6 111.034 -179.448 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 58.5 p -165.83 -96.39 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.509 0.77 . . . . 5.21 110.055 177.148 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -122.22 159.7 26.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.165 . . . . 8.33 110.255 -164.605 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -114.04 166.82 11.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 5.23 111.008 167.428 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 52.8 p90 -115.34 -20.64 10.23 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 6.96 111.01 -179.262 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 13.1 mt 64.34 112.62 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 2.84 109.295 176.102 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 24.0 p -82.44 127.65 33.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 2.91 108.291 174.397 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 11.6 m -115.89 35.55 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 2.14 110.396 178.823 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.89 170.98 3.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 1.74 109.287 176.818 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 10.6 tptp -65.11 95.59 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 4.07 109.276 179.83 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 22.8 p -134.61 82.81 1.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 2.86 110.32 179.627 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 8.3 pt-20 -106.43 19.01 21.15 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.477 1.111 . . . . 3.23 110.308 -171.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.8 p90 -87.15 -9.81 54.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 1.12 107.914 169.816 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 11.1 mt -96.73 -4.49 40.61 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 1.99 109.311 175.374 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . 0.558 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 17.6 t70 -60.66 -57.37 13.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 2.05 109.283 -167.136 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -77.6 -13.15 83.81 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.492 1.12 . . . . 2.42 110.976 -170.199 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 5.3 mptp? -97.57 -36.42 10.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 0.753 . . . . 6.61 109.319 -173.43 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -110.26 165.67 11.58 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.521 1.138 . . . . 3.56 109.596 -168.47 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 83.7 t -108.63 150.96 11.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 2.18 109.265 -174.158 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 13.8 t -124.92 133.39 69.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 1.83 109.299 169.159 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 12.2 p90 -142.64 20.01 2.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.48 1.113 . . . . 4.87 111.04 -175.907 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -174.2 -173.81 40.54 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.533 1.146 . . . . 1.01 111.041 -178.54 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -153.69 156.47 37.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 0.769 . . . . 5.01 109.314 -178.311 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 12.7 t -85.4 91.95 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 2.45 109.318 178.002 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 11.3 ttmt -75.67 73.92 2.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.154 . . . . 5.54 109.272 178.637 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 71.15 150.85 0.1 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.144 . . . . 2.69 110.32 177.243 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 108.25 -5.92 34.03 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.452 1.095 . . . . 1.01 111.021 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 24.1 ptm -66.58 -14.85 62.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.423 0.719 . . . . 3.27 111.039 -177.734 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 14.7 t30 -62.09 -32.55 73.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 3.46 109.26 176.053 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 42.4 mm -73.93 -38.69 50.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.587 1.18 . . . . 2.32 109.281 178.622 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 50.5 t -61.3 -43.73 97.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 1.96 109.306 177.085 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -61.23 -44.62 96.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 3.32 110.333 177.529 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.9 -39.03 80.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 1.78 109.249 -178.699 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 60.5 mtm -69.55 -44.54 70.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 3.21 110.976 179.35 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -70.38 -37.38 74.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 2.93 110.276 -172.243 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 26.8 ptt180 -82.95 -0.03 46.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.535 1.147 . . . . 7.06 110.332 -175.473 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -102.77 -4.83 24.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 5.13 111.011 171.238 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -75.52 -166.24 19.03 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.497 1.123 . . . . 1.65 110.993 -176.354 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 59.3 m -160.03 166.55 29.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 0.764 . . . . 3.28 109.967 -176.818 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 43.1 ptt85 -79.42 -11.3 59.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 9.04 110.263 -171.709 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -78.56 -7.79 57.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 3.56 109.276 -177.513 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 144.6 -61.68 0.49 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.517 1.136 . . . . 2.84 111.012 177.734 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 1.6 pttm -152.16 172.55 16.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 0.769 . . . . 5.21 109.269 -175.598 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 3.7 t -55.06 171.06 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.446 1.091 . . . . 4.51 110.378 179.536 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 43.4 m -107.12 52.69 0.71 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 4.33 109.978 178.752 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 7.1 mmtp -132.46 -107.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.553 1.158 . . . . 5.98 109.237 179.511 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 7.6 mmtt -179.69 82.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 5.36 109.278 -176.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 31.0 mm -82.84 91.05 2.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 2.48 109.289 -177.416 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.2 p -111.12 150.59 29.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 2.53 110.39 -176.593 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 1.7 mm -90.23 127.43 42.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.599 1.187 . . . . 3.57 109.28 174.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -71.46 -57.54 4.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 2.23 109.416 176.392 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -165.99 172.91 10.95 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 4.78 109.266 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 8.7 p -139.99 160.95 38.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 3.48 108.259 -179.884 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -159.41 -158.13 8.95 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.472 1.108 . . . . 1.83 111.04 179.119 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -144.52 156.01 43.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 4.47 110.225 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.9 mt -130.48 172.1 12.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 2.64 109.327 177.376 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 8.49 110.257 178.755 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 76.5 m-20 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.289 -0.634 . . . . 2.72 109.289 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 168.9 23.8 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.421 1.748 . . . . 2.2 110.969 -173.028 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 84.8 m -107.28 141.04 39.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 1.9 110.412 179.299 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.3 m -115.14 157.87 15.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.096 . . . . 2.59 109.258 -179.146 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -97.18 151.82 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 5.65 110.997 -175.466 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -164.0 123.65 2.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 4.87 110.996 178.826 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -123.64 143.33 50.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 4.04 109.285 177.311 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 40.0 mm -101.58 146.29 10.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.09 . . . . 2.7 109.276 -175.805 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -129.57 119.88 24.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 3.25 109.317 175.832 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 70.0 t -104.64 104.56 17.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 2.54 109.342 176.868 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 53.74 79.74 0.12 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 3.12 109.234 178.658 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 43.13 41.81 5.0 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.583 1.177 . . . . 2.91 111.015 175.709 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -152.06 124.66 4.02 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.47 0.747 . . . . 4.75 110.294 178.636 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 114.31 3.99 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.46 1.768 . . . . 1.95 111.014 -177.677 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.25 -43.54 73.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 3.12 109.289 -175.785 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 161.92 -171.95 37.96 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.528 1.142 . . . . 1.17 111.033 -178.198 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.4 ttp180 -106.98 133.39 51.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 0.716 . . . . 10.38 110.34 -172.576 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 11.6 t -125.78 155.63 35.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 2.26 109.289 178.531 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 4.2 m -137.03 132.2 33.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 2.52 109.978 178.181 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -123.03 139.86 53.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 3.2 110.987 178.228 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -104.75 140.98 37.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.088 . . . . 2.71 110.253 176.016 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 6.9 mp -113.38 136.91 52.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 3.14 109.282 -174.131 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -89.65 68.84 7.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 3.42 111.044 179.414 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.21 -23.7 65.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 1.88 109.288 -178.773 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 15.2 t70 -59.57 -40.41 87.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 2.42 109.272 -179.642 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 mptp? -87.62 -38.3 16.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 3.84 109.324 -173.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.9 m -135.41 73.1 63.86 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 2.25 109.314 -174.826 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.87 62.16 5.69 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.475 1.776 . . . . 2.82 111.009 -179.837 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 9.1 tttm -167.88 -53.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 5.85 109.285 176.003 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 2.7 m -59.88 -32.94 71.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 2.24 110.367 176.45 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.96 -36.85 85.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 2.11 109.274 177.719 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . 0.429 ' OE1' ' NZ ' ' A' ' 44' ' ' LYS . 40.9 tt0 -57.85 -47.32 83.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 3.46 110.32 -174.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -58.54 -56.36 23.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 3.48 109.251 -173.538 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 29.4 t80 -62.2 -37.87 86.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 4.85 110.967 -179.58 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 5.6 tmm_? -69.79 -23.46 63.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.133 . . . . 4.68 110.279 179.488 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -78.96 -41.41 29.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 2.29 109.307 178.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 56.9 mt -78.65 2.02 20.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 2.47 109.312 179.433 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 21.1 m -103.32 -41.07 6.15 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 3.09 110.043 164.872 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.8 m -140.58 91.24 2.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 3.9 110.418 175.102 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -40.11 -84.79 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 4.91 111.01 -174.735 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 20.6 tt0 67.57 -55.16 0.48 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.523 0.778 . . . . 7.99 110.278 -166.507 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.429 ' NZ ' ' OE1' ' A' ' 34' ' ' GLU . 1.7 mmmm -49.79 -35.89 24.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.409 1.068 . . . . 5.28 109.263 177.601 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 169.56 -47.12 0.21 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.444 1.09 . . . . 5.66 111.019 -177.866 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 34.6 p90 -155.42 -173.29 4.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 0.777 . . . . 4.66 111.078 -173.287 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.568 ' C ' ' CG ' ' A' ' 48' ' ' TYR . . . 102.25 109.15 3.26 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.463 1.102 . . . . 4.96 110.942 174.364 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . 0.568 ' CG ' ' C ' ' A' ' 47' ' ' GLY . 1.4 m-85 -159.67 -68.52 0.08 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 0.746 . . . . 13.6 110.948 173.69 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 4.0 ptpp? -132.41 121.79 23.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 4.11 109.289 -160.021 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 152.41 -26.24 0.87 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.454 1.096 . . . . 3.14 111.039 179.762 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.1 p -55.3 95.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 0.786 . . . . 7.35 109.974 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 11.6 p -86.21 -169.26 2.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.457 1.098 . . . . 5.43 108.29 177.53 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 30.1 m-85 -128.23 136.22 50.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 8.41 111.015 -176.886 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.86 -40.19 61.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 4.29 109.582 -177.621 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 6.0 ptt85 -155.99 147.68 22.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 6.53 110.214 -176.497 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 47.8 mt -136.98 129.38 44.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.518 1.136 . . . . 2.18 109.235 -178.64 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 81.3 mt -126.2 128.66 24.4 Favored Pre-proline 0 C--N 1.327 -0.404 0 O-C-N 124.437 1.085 . . . . 2.5 109.297 177.804 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 133.21 16.35 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.494 1.787 . . . . 1.3 111.034 178.29 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 79.07 35.74 29.76 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.5 1.125 . . . . 0.97 111.046 175.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.57 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 3.2 t80 -153.75 -66.92 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 0.781 . . . . 3.34 110.973 174.788 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.57 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -168.09 170.81 10.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 1.97 111.037 -175.452 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 50.8 t -137.84 109.73 7.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 4.25 108.301 172.9 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -117.19 146.03 43.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.429 1.081 . . . . 6.69 110.279 -172.174 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -176.82 -178.63 46.73 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.592 1.183 . . . . 3.16 111.033 -179.814 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 141.52 67.18 0.03 OUTLIER Glycine 0 CA--C 1.53 1.02 0 N-CA-C 111.009 -0.837 . . . . 3.37 111.009 177.94 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 15.9 t0 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.526 0.78 . . . . 5.42 109.28 176.211 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' SER . . . . . 0.454 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 35.8 t . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.954 -0.387 . . . . 2.6 109.954 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . 0.454 ' N ' ' OG ' ' A' ' 77' ' ' SER . 1.0 OUTLIER -93.56 -26.41 4.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 5.84 109.323 -174.924 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 5.8 m-85 -101.09 -6.48 24.3 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 4.0 110.994 -177.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 152.83 -135.2 4.79 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.476 1.11 . . . . 2.55 110.976 -179.806 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -81.65 -29.14 33.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.565 0.803 . . . . 3.8 110.284 -178.333 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 ptpp? -166.51 173.33 9.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 4.59 109.337 179.741 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . 0.521 ' CE2' ' O ' ' A' ' 84' ' ' GLU . 0.1 OUTLIER -139.61 144.95 37.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 3.65 111.008 -176.549 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.521 ' O ' ' CE2' ' A' ' 83' ' ' PHE . 12.8 pt-20 -64.49 171.69 3.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.403 1.065 . . . . 3.1 110.31 -173.139 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -101.42 135.15 43.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 3.78 109.32 177.79 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . 0.459 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 1.7 pm0 -70.29 -106.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 5.36 110.285 -179.708 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . 0.459 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 0.1 OUTLIER -151.01 160.78 43.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 3.32 109.29 -178.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 44.8 m-85 -94.91 45.75 1.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 3.17 110.951 -179.854 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.8 mt -67.23 -28.83 43.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 2.69 109.276 173.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -83.97 172.94 11.59 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 4.15 109.284 177.491 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 14.0 mtpp -143.45 178.64 7.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 3.83 109.282 -178.869 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . 0.561 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 7.5 m-70 -113.23 106.08 14.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 3.87 109.63 177.827 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 10.3 p -77.36 -38.33 50.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 1.99 110.425 -175.39 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 169.62 -141.37 6.61 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.489 1.118 . . . . 0.86 110.97 -178.643 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 148.17 35.18 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.504 1.791 . . . . 0.71 111.055 178.375 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 86.34 43.71 6.13 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.483 1.115 . . . . 0.83 110.964 178.762 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 9.6 mm -126.8 118.52 50.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.503 0.766 . . . . 2.03 109.229 -176.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.0 tp -83.44 121.46 27.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.123 . . . . 2.99 109.319 179.625 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 99' ' ' SER . . . . . 0.5 ' OG ' ' CZ ' ' A' ' 113' ' ' PHE . 1.2 p -141.88 167.72 21.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.431 1.082 . . . . 3.28 110.004 -172.108 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 33.0 mmm -110.92 139.92 45.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 2.33 110.935 -171.778 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -108.31 151.2 26.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 2.2 109.299 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 3.9 p30 -159.64 160.78 34.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 3.04 109.275 -175.375 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -110.64 26.64 10.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 2.49 109.32 178.37 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 147.58 -172.54 27.93 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.616 1.198 . . . . 1.41 110.989 -176.171 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 129.84 12.67 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.539 1.81 . . . . 1.89 111.008 178.707 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 67.2 44.15 1.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.571 1.169 . . . . 6.48 109.371 171.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 10.8 p -120.83 -3.19 9.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 4.77 110.392 172.415 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -86.18 137.34 32.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 6.1 109.304 -177.845 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 171.38 39.42 0.03 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.503 1.127 . . . . 2.9 110.962 172.874 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 1.9 p 165.83 -42.03 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 0.759 . . . . 4.12 109.995 -176.814 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 10.0 mm100 -79.31 95.86 5.81 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.455 1.097 . . . . 4.92 110.272 -174.928 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 12.6 p90 -112.58 167.15 10.7 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 3.73 110.927 174.519 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.5 ' CZ ' ' OG ' ' A' ' 99' ' ' SER . 25.7 p90 -152.4 147.14 25.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 7.22 111.068 177.773 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 3.5 mt -96.3 119.42 44.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 1.92 109.313 177.762 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 3.2 t -82.47 115.58 21.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 2.18 108.29 179.424 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.3 m -107.53 31.16 5.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 2.34 110.41 -178.603 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -169.54 172.48 6.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 1.89 109.34 176.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . 0.457 ' NZ ' ' OE2' ' A' ' 120' ' ' GLU . 48.3 tttp -85.99 97.49 10.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.559 1.162 . . . . 4.74 109.27 -178.374 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 57.9 p -108.88 83.69 1.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 2.01 110.433 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . 0.457 ' OE2' ' NZ ' ' A' ' 118' ' ' LYS . 1.5 mm-40 -78.44 -8.36 58.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 5.07 110.292 -174.406 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.0 p90 -89.06 -6.25 57.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 1.14 107.982 -179.04 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.0 mt -109.48 -8.85 14.96 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 1.87 109.299 175.607 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . 0.561 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 10.4 t70 -58.75 -38.91 79.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 2.09 109.307 -173.794 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -100.73 35.06 5.1 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.484 1.115 . . . . 2.4 110.989 -177.583 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 62.0 mttp -138.78 -55.16 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 0.726 . . . . 7.06 109.264 -179.15 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 19.0 m-70 -91.61 162.11 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 3.34 109.672 -173.847 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 63.5 t -101.08 145.57 11.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 1.82 109.304 178.455 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 10.4 t -114.88 127.3 72.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 1.76 109.305 175.902 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 20.1 p90 -139.67 14.44 2.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.133 . . . . 4.75 110.981 -172.429 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.44 -177.83 42.15 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.546 1.154 . . . . 0.75 110.968 -178.908 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.56 140.4 18.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 0.787 . . . . 4.09 109.321 -176.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 73.9 t -69.35 120.45 16.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 2.18 109.303 179.073 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . 0.438 ' NZ ' ' OE2' ' A' ' 134' ' ' GLU . 0.0 OUTLIER -88.58 -70.6 0.63 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 5.19 109.266 -179.439 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . 0.438 ' OE2' ' NZ ' ' A' ' 133' ' ' LYS . 25.7 mt-10 -144.29 153.61 42.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 2.58 110.262 -179.766 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 96.61 26.87 10.26 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.358 1.036 . . . . 1.22 111.023 176.241 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.5 ppp? -76.79 -16.43 59.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 0.776 . . . . 3.29 111.043 -179.688 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.06 -24.72 63.29 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 5.08 109.311 178.646 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 2.0 mp -77.52 -32.54 18.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 2.53 109.267 176.667 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 69.7 t -70.19 -36.1 66.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.544 1.153 . . . . 2.19 109.211 175.749 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 6.2 tm-20 -63.49 -41.42 98.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 4.28 110.323 175.36 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -59.68 -56.13 25.75 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.538 1.149 . . . . 2.52 109.211 -178.191 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 8.9 ptm -65.18 -22.19 66.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 2.85 111.036 -175.326 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -67.27 -36.62 81.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 2.97 110.304 179.051 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 4.4 tpp85 -70.89 -24.52 62.5 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.416 1.073 . . . . 5.31 110.324 -177.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 6.1 t80 -73.23 -27.77 61.78 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 8.56 111.007 -175.647 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -71.9 -41.18 56.04 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 3.38 111.031 175.56 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 4.7 m 70.47 -177.96 0.21 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.409 0.711 . . . . 3.92 110.016 168.587 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 6.0 ptp85 -64.0 -31.22 72.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.605 1.19 . . . . 9.55 110.349 -169.666 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -67.52 -18.13 64.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 3.77 109.299 -177.636 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 75.12 43.19 27.0 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.491 1.119 . . . . 3.59 110.949 171.598 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 13.1 ttmm -165.54 141.9 5.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 5.96 109.297 178.193 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 18.6 p -66.41 152.95 44.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 4.46 110.425 -179.258 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 77.2 p -93.82 -10.74 33.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 3.78 110.011 -174.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 41.3 mttm -140.1 -103.54 0.16 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.498 1.124 . . . . 7.04 109.331 -177.719 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 55.3 pttt -153.94 130.91 10.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.425 1.078 . . . . 5.31 109.365 -175.764 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 22.0 mt -131.56 121.43 48.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.565 1.166 . . . . 2.81 109.267 179.06 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.2 p -140.08 176.66 8.57 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.575 1.172 . . . . 4.09 110.388 178.576 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 16.1 mt -56.02 145.44 6.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 3.66 109.353 168.373 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -91.86 -53.56 4.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 2.91 109.298 162.309 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -164.5 174.28 11.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 2.71 109.311 174.3 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.0 p -158.86 175.97 12.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 2.49 108.307 -177.299 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 176.61 -158.65 24.94 Favored Glycine 0 CA--C 1.529 0.908 0 O-C-N 124.543 1.152 . . . . 1.57 111.015 -177.162 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 21.2 tp60 -133.99 120.49 20.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.407 0.71 . . . . 5.48 110.342 -176.684 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 25.1 mt -93.39 166.21 12.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.068 . . . . 2.45 109.32 170.671 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.2 pt-20 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 10.07 110.285 177.618 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 13.1 m-80 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.265 -0.643 . . . . 2.61 109.265 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 164.28 33.69 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.454 1.765 . . . . 2.36 110.998 178.639 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.1 m -155.84 144.51 20.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.571 1.17 . . . . 2.52 110.373 -178.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 5.1 m -135.73 171.69 16.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 2.42 109.354 176.508 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 12.3 p90 -139.82 149.87 44.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 4.19 111.003 177.872 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 25.7 m-85 -126.13 137.7 53.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.51 1.131 . . . . 4.24 111.024 177.295 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -101.48 127.01 48.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 2.18 109.289 177.919 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 14.7 mm -108.01 131.36 58.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 2.64 109.332 -179.255 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -130.21 120.0 23.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 2.22 109.275 178.828 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 61.9 t -98.11 99.0 7.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 2.47 109.289 178.675 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 20.1 m-20 51.86 82.03 0.07 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.135 . . . . 2.81 109.263 -179.827 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.98 43.95 8.7 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.54 1.15 . . . . 1.87 111.001 176.338 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -152.56 102.33 2.73 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.551 0.795 . . . . 3.12 110.321 178.017 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 115.54 4.31 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.479 1.778 . . . . 1.36 110.969 -179.715 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -75.0 -42.32 57.75 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.394 1.059 . . . . 3.47 109.33 178.387 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 163.7 -169.75 38.79 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.477 1.111 . . . . 1.11 110.936 -178.904 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 43.3 mtt180 -122.11 129.38 52.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 0.743 . . . . 5.96 110.297 -177.859 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 42.6 t -98.34 135.06 34.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 1.89 109.277 179.642 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 87.6 p -110.24 147.21 34.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 2.64 110.006 178.729 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 60.5 m-85 -131.85 132.99 44.15 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 1.093 . . . . 2.84 110.996 -178.667 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . 0.42 ' OE2' ' NZ ' ' A' ' 131' ' ' LYS . 5.2 pt-20 -107.85 127.76 54.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 2.28 110.324 176.011 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 24.3 mt -99.22 155.14 17.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 3.29 109.281 -171.283 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -112.49 72.8 0.79 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 3.04 110.987 177.558 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.43 -24.04 67.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 2.15 109.301 -177.877 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -62.99 -42.84 99.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.481 1.113 . . . . 3.11 109.321 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 35.2 mmtm -88.88 -32.2 17.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 1.119 . . . . 4.38 109.275 -173.84 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -144.26 86.16 8.43 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 2.45 109.281 -177.328 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . 0.415 ' O ' ' CB ' ' A' ' 31' ' ' LYS . 18.4 Cg_endo -74.99 162.85 36.47 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.511 1.795 . . . . 3.75 110.999 164.9 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.415 ' CB ' ' O ' ' A' ' 30' ' ' PRO . 8.6 ttpt 80.82 -52.42 0.32 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.506 1.129 . . . . 4.86 109.316 -178.389 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 5.3 m -57.1 -56.77 17.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 2.56 110.366 174.759 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -53.07 -36.35 60.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 1.68 109.309 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 9.1 tp10 -67.83 -45.32 75.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 3.38 110.324 -179.084 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.0 t30 -78.6 57.55 2.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.098 . . . . 3.48 109.271 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 24.8 t80 -171.8 -52.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.428 1.08 . . . . 5.36 111.001 179.89 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 27.5 ptt180 -73.12 -22.04 60.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 5.34 110.296 175.866 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -65.89 -21.6 66.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 2.05 109.264 -178.589 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 89.7 mt -75.45 -10.76 59.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 2.47 109.293 -179.313 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.447 ' HA ' ' CE2' ' A' ' 48' ' ' TYR . 2.7 t -81.36 -9.39 59.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 4.93 110.048 172.396 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 2.2 t -149.36 38.43 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 4.84 110.397 178.359 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -91.1 61.69 2.95 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.413 1.071 . . . . 3.85 110.974 -169.461 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.28 -10.05 21.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.415 0.715 . . . . 6.43 110.368 172.244 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -57.18 -34.96 69.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 5.38 109.328 175.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -159.13 -57.25 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.578 1.174 . . . . 4.95 110.973 -176.163 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 21.2 p90 -166.76 179.72 5.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.503 0.767 . . . . 4.37 110.976 -171.558 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -127.79 -114.93 1.86 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.52 1.137 . . . . 3.19 110.994 -179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . 0.534 ' CZ ' ' HB2' ' A' ' 161' ' ' CYS . 0.1 OUTLIER -140.18 25.26 2.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 0.753 . . . . 9.41 110.983 -179.015 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.52 52.31 2.42 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.438 1.086 . . . . 5.31 109.336 -177.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.585 ' O ' ' C ' ' A' ' 51' ' ' SER . . . -107.22 79.86 0.26 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.507 1.129 . . . . 3.58 111.015 170.558 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' SER . . . . . 0.585 ' C ' ' O ' ' A' ' 50' ' ' GLY . 4.7 m -26.37 -79.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 0.772 . . . . 7.63 109.979 -173.614 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 42.1 t -69.51 125.27 26.2 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.438 1.086 . . . . 5.49 108.305 -176.052 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -164.83 166.67 19.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 10.3 110.983 -167.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . 0.471 ' HD1' ' N ' ' A' ' 64' ' ' GLY . 55.0 m-70 66.61 90.15 0.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 8.81 109.638 167.773 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -57.68 108.03 0.52 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 4.27 110.295 164.718 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 6.2 mt -97.72 133.28 40.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 1.83 109.339 -168.398 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 76.8 mt -126.19 115.23 23.75 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 1.88 109.279 170.265 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 113.75 3.87 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.463 1.77 . . . . 1.53 111.038 -174.051 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 112.97 -0.11 25.61 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.497 1.123 . . . . 1.22 110.968 -179.613 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.508 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 5.7 t80 -130.16 -67.89 0.72 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.394 0.703 . . . . 3.4 110.998 -179.131 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.579 ' SD ' ' CE1' ' A' ' 113' ' ' PHE . 0.0 OUTLIER 179.82 -176.24 0.31 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 2.31 111.037 -167.655 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 30.5 p -141.47 117.76 10.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.443 1.089 . . . . 3.25 108.281 173.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 18.6 tm0? -114.78 125.13 53.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 7.05 110.263 -174.21 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . 0.471 ' N ' ' HD1' ' A' ' 54' ' ' HIS . . . -142.84 136.28 7.01 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 3.04 111.01 -178.616 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 171.27 -165.41 38.46 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.983 -0.847 . . . . 4.34 110.983 179.592 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.462 0.742 . . . . 7.59 109.298 179.262 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.6 p . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 109.99 -0.374 . . . . 2.3 109.99 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 1.6 pt -87.78 -12.59 10.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 2.7 109.352 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 29.6 m-85 -108.27 13.98 25.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 3.53 111.1 -175.203 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 92.9 88.81 1.56 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.482 1.114 . . . . 3.47 110.984 169.099 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 81.66 -48.9 0.24 Allowed 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.54 0.788 . . . . 5.1 110.277 166.379 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 27.1 mmtp -138.85 176.71 8.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 5.23 109.265 175.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -133.07 145.03 50.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 4.59 111.002 173.651 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 93.3 mt-10 -67.33 178.03 1.67 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.588 1.18 . . . . 3.38 110.29 -175.847 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -118.52 155.08 31.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 3.69 109.34 171.147 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 62.2 mm-40 -102.45 -78.5 0.54 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 3.71 110.282 -174.287 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -161.7 162.17 29.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 2.8 109.263 -178.117 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 14.2 m-85 -110.52 43.11 1.45 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.491 1.119 . . . . 3.3 110.94 -178.869 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 62.8 mt -65.5 -28.45 44.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 2.14 109.338 177.9 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -83.8 166.68 17.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.578 1.174 . . . . 3.38 109.297 -177.019 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 42.7 mtmt -135.92 -177.1 4.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 4.1 109.329 -177.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 12.2 m-70 -106.71 96.48 6.48 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.504 1.128 . . . . 3.84 109.512 174.038 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 7.1 p -66.46 -30.9 71.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 2.42 110.399 -179.685 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 155.4 -135.35 4.57 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.491 1.119 . . . . 0.82 111.035 179.227 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.66 34.12 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.497 1.788 . . . . 0.86 110.929 -179.188 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 79.45 40.12 16.56 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.571 1.169 . . . . 0.99 110.933 179.023 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 mm -118.93 125.21 74.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.516 0.774 . . . . 1.79 109.349 179.818 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 13.4 tp -86.67 75.41 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 3.11 109.342 -176.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 42.7 t -80.72 161.77 24.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.085 . . . . 2.43 110.03 175.821 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 7.0 ttt -111.35 149.57 30.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 2.59 110.982 -174.294 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -104.5 151.13 23.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 2.06 109.287 176.731 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 10.6 p-10 -162.77 136.63 6.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.143 . . . . 3.58 109.308 -176.402 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -95.59 45.47 1.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 2.46 109.256 -178.709 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 129.82 -173.15 19.86 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.508 1.13 . . . . 1.17 111.0 -179.723 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 131.67 14.53 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.424 1.75 . . . . 1.55 110.979 178.566 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 50.34 35.81 11.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 4.5 109.276 -177.826 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 98.4 m -127.12 75.16 1.56 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 3.09 110.409 177.59 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -119.9 131.76 55.33 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.426 1.079 . . . . 4.11 109.298 -175.825 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -102.04 25.41 27.95 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.511 1.132 . . . . 3.29 111.001 -177.895 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 4.8 t 61.9 79.61 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 0.721 . . . . 4.47 110.049 174.083 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.67 178.66 8.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.12 . . . . 4.33 110.28 173.376 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . 0.437 ' CD1' ' N ' ' A' ' 112' ' ' PHE . 1.5 p90 -140.55 157.24 45.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 4.25 111.051 175.926 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.579 ' CE1' ' SD ' ' A' ' 61' ' ' MET . 6.2 t80 -104.83 -29.0 10.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 5.87 110.95 -167.268 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.9 mt 46.2 82.8 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.465 1.103 . . . . 2.54 109.26 -172.602 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 77.4 m -64.99 120.6 12.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 2.29 108.259 172.705 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 59.8 m -110.19 26.53 10.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 2.14 110.416 178.438 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -169.39 -175.65 2.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.13 . . . . 1.63 109.249 177.62 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.1 ttmt -78.96 94.6 5.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 5.28 109.298 179.257 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 65.7 p -104.33 76.32 1.31 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.113 . . . . 2.08 110.418 177.273 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -96.84 6.54 48.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 3.06 110.288 -169.338 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.8 p90 -98.55 8.04 45.39 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 107.983 -1.117 . . . . 1.14 107.983 178.406 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 62.8 mt -118.47 4.46 11.77 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 1.94 109.301 177.635 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -78.01 153.92 31.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 2.63 109.252 -172.866 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 59.76 23.82 59.27 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.451 1.094 . . . . 3.05 111.048 -179.661 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 35.7 mmtt -140.19 -55.96 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 0.763 . . . . 7.12 109.273 -175.856 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 84.7 m-70 -99.22 158.08 15.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 3.95 109.612 -175.048 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 33.3 t -92.15 135.57 26.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.469 1.106 . . . . 2.21 109.346 -171.526 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 9.9 t -119.68 134.91 61.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 1.76 109.251 170.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 26.7 p90 -148.13 29.68 0.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 4.37 110.986 -174.454 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -176.31 160.37 28.06 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.471 1.107 . . . . 0.93 110.999 176.835 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . 0.42 ' NZ ' ' OE2' ' A' ' 23' ' ' GLU . 0.4 OUTLIER -147.43 121.82 9.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 0.766 . . . . 3.42 109.332 179.073 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 68.5 t -60.31 118.26 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 2.3 109.284 -178.455 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 5.2 ttpm? -87.1 -47.54 8.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 4.12 109.285 178.051 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 37.5 mt-10 -140.14 149.16 42.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 2.7 110.285 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 111.61 5.32 26.05 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.499 1.124 . . . . 1.19 111.001 177.458 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.22 -35.11 62.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 2.1 111.036 177.787 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 14.5 p-10 -67.27 -29.44 69.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.425 1.078 . . . . 3.61 109.332 -178.877 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 31.6 mm -77.32 -36.88 24.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.559 1.162 . . . . 1.99 109.308 178.456 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 66.3 t -63.83 -34.81 70.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 2.18 109.292 175.242 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -73.15 -33.66 65.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 3.78 110.317 177.774 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.48 -58.23 7.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 1.94 109.289 -179.219 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 20.4 ptm -62.61 -22.73 66.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 2.8 110.98 -174.836 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -66.69 -41.23 88.38 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.497 1.123 . . . . 2.44 110.313 176.093 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 75.1 ttt180 -55.93 -28.87 58.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.443 1.089 . . . . 7.58 110.269 -174.705 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 96.0 m-85 -96.92 28.85 3.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 3.89 110.973 -176.683 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -100.76 -149.98 23.88 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.447 1.092 . . . . 1.7 111.04 173.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 8.0 m -143.68 -88.85 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 0.757 . . . . 3.21 109.983 177.214 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 78.7 ttt180 -174.61 -53.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 9.67 110.298 -175.737 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 18.8 p-10 -71.59 -32.33 67.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 4.74 109.261 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 129.79 62.03 0.1 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.516 1.135 . . . . 2.77 111.032 179.729 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 15.2 ttmm -146.96 143.18 28.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 0.754 . . . . 6.04 109.264 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 34.6 p -88.52 150.66 22.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 3.35 110.428 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 21.3 p -72.96 -18.34 61.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.105 . . . . 4.15 109.985 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -149.74 -91.31 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 5.95 109.291 173.349 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 18.4 mttt -154.59 137.92 15.78 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.576 1.173 . . . . 5.07 109.333 178.876 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 10.9 mm -116.89 102.11 13.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 2.6 109.331 178.745 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 45.8 p -101.86 132.19 47.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.424 1.077 . . . . 3.67 110.415 -167.315 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 79.6 mt -78.55 98.57 2.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 2.91 109.283 170.218 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -61.12 -51.91 67.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 2.41 109.299 -175.79 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -176.29 157.1 1.7 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 3.04 109.311 -179.634 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . 0.534 ' HB2' ' CZ ' ' A' ' 48' ' ' TYR . 0.0 OUTLIER -138.43 167.85 21.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 3.02 108.341 176.317 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -157.55 164.22 32.94 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.563 1.164 . . . . 1.47 111.039 -178.707 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 40.9 tt0 -109.07 132.13 54.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 0.758 . . . . 3.32 110.336 -177.307 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.9 mt -114.98 76.04 0.97 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 2.68 109.236 -179.718 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 31.3 tp10 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 7.28 110.313 179.666 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . 0.491 ' C ' ' OD1' ' A' ' 3' ' ' ASN . 4.9 p30 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.317 -0.623 . . . . 4.39 109.317 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 145.82 31.81 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.525 1.803 . . . . 1.57 111.037 173.437 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 43.0 m -118.94 144.01 46.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 2.29 110.437 173.71 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 19.7 m -136.61 170.39 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 2.54 109.329 -178.879 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 16.6 p90 -162.68 164.74 26.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 4.36 111.006 -178.526 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.2 p90 -154.97 160.05 40.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 6.18 110.959 177.837 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . 0.41 ' OD2' ' NH1' ' A' ' 19' ' ' ARG . 6.4 t70 -102.48 147.83 26.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 2.63 109.321 -172.526 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.6 mp -114.78 131.2 67.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 2.47 109.293 175.302 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -116.47 118.86 33.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 1.79 109.322 -178.203 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 90.1 t -99.23 96.15 4.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.484 1.115 . . . . 2.74 109.365 177.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . 0.427 ' OD2' ' NZ ' ' A' ' 154' ' ' LYS . 15.4 m-20 52.94 83.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 2.41 109.251 178.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.92 41.79 10.9 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.487 1.117 . . . . 1.78 111.052 174.662 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -154.79 127.39 4.04 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.495 0.762 . . . . 2.89 110.327 177.37 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 114.71 4.09 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.443 1.76 . . . . 1.49 110.993 179.513 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 25.7 tp -80.81 -43.9 19.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 3.13 109.256 -178.562 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 162.33 -169.38 37.63 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.471 1.107 . . . . 1.11 111.035 -178.209 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.41 ' NH1' ' OD2' ' A' ' 9' ' ' ASP . 6.2 mtm-85 -125.81 147.44 49.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 0.767 . . . . 6.28 110.273 -176.789 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 85.1 t -124.99 136.46 60.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 2.42 109.357 175.636 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 91.5 p -117.67 167.95 10.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 2.58 109.955 -174.331 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 80.9 m-85 -145.95 134.4 21.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 3.82 110.987 178.514 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . 0.488 ' O ' ' C ' ' A' ' 24' ' ' LEU . 32.9 mt-10 -66.77 -12.52 59.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 3.04 110.234 -179.313 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.488 ' C ' ' O ' ' A' ' 23' ' ' GLU . 1.0 OUTLIER 31.04 84.31 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 3.81 109.33 -175.865 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 28.8 m-85 -72.43 76.93 1.04 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 3.16 111.007 179.296 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -79.86 -6.03 56.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 1.85 109.333 177.565 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.3 t70 -47.66 -57.19 5.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.549 1.156 . . . . 2.26 109.327 -176.439 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 10.7 ptmm? -106.85 -6.99 17.31 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.548 1.155 . . . . 7.25 109.31 -168.017 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -141.35 69.54 26.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 2.29 109.329 179.859 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 58.03 4.72 Favored 'Trans proline' 0 C--N 1.361 1.219 0 O-C-N 124.519 1.8 . . . . 2.7 111.007 175.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 32.7 ttmt -158.25 -53.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 4.44 109.265 178.526 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -55.22 -44.93 75.88 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 2.17 110.44 170.335 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.65 -35.43 72.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 2.11 109.34 -179.519 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.1 tm-20 -57.31 -50.48 72.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 3.85 110.348 -177.48 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 21.5 m-80 -50.99 -58.3 6.4 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.467 1.105 . . . . 3.85 109.286 179.728 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 18.2 t80 -60.49 -38.6 84.8 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 4.88 111.031 -176.773 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.8 ttt180 -64.5 -39.84 94.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 5.49 110.301 -178.457 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -67.63 -36.38 80.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 1.91 109.335 -177.556 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 68.4 mt -77.63 -4.49 46.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 2.19 109.268 -174.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.0 -2.41 58.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 2.86 110.032 174.042 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.493 ' O ' ' C ' ' A' ' 42' ' ' GLY . 12.4 t -155.75 27.78 0.38 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 2.82 110.434 -179.388 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . 0.493 ' C ' ' O ' ' A' ' 41' ' ' THR . . . -34.01 -77.6 0.04 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.476 1.11 . . . . 2.64 110.956 -166.513 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 21.9 mm-40 47.45 29.85 1.46 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.46 0.741 . . . . 8.14 110.327 -167.4 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.14 30.34 0.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 5.4 109.285 -175.634 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 138.31 -58.16 0.63 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.481 1.113 . . . . 4.64 110.964 -179.131 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 29.2 p90 -171.51 -171.55 0.94 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.539 0.788 . . . . 5.13 111.028 -177.484 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 141.57 105.43 0.57 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.566 1.166 . . . . 3.02 110.988 177.357 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 19.0 m-85 42.94 62.7 1.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 0.731 . . . . 6.81 110.968 174.559 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 14.9 tppt? -159.51 92.85 1.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 3.11 109.339 178.32 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 111.84 -16.38 25.81 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.444 1.09 . . . . 2.82 110.975 179.031 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.69 153.93 41.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 5.05 109.997 -179.715 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . 0.634 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 8.2 p -143.99 96.73 2.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 4.38 108.301 -177.637 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.634 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 32.1 p90 45.31 -173.93 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.415 1.072 . . . . 8.76 111.051 177.256 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . 0.444 ' CG ' ' O ' ' A' ' 54' ' ' HIS . 5.1 t-160 -173.28 69.93 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 4.01 109.626 179.369 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 4.2 ttm-85 75.81 107.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 6.01 110.29 -179.569 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 39.2 mt -117.67 129.54 73.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 1.89 109.306 178.638 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.444 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 70.1 mt -135.06 137.23 26.53 Favored Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.543 1.152 . . . . 2.02 109.281 -173.76 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . 0.444 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.06 117.94 5.08 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.44 1.758 . . . . 2.01 110.947 -167.864 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.1 38.36 47.58 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.504 1.127 . . . . 0.87 111.055 176.487 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -144.17 -65.18 0.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 0.739 . . . . 3.18 111.031 177.002 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.516 ' HG3' ' CD2' ' A' ' 113' ' ' PHE . 2.7 tmm? -169.96 146.43 3.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 2.76 111.061 -169.172 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . 0.548 ' SG ' ' SD ' ' A' ' 142' ' ' MET . 14.3 p -118.17 123.44 45.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 2.96 108.274 159.018 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -104.6 164.2 11.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.116 . . . . 6.65 110.326 -173.098 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -131.43 143.33 14.8 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 2.73 111.011 176.817 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -149.1 148.01 18.98 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 110.97 -0.852 . . . . 3.61 110.97 179.354 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 6.9 t0 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.56 0.8 . . . . 7.88 109.242 -172.373 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.0 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.006 -0.368 . . . . 2.82 110.006 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 10.2 pt -78.33 -15.11 13.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 2.79 109.303 -177.013 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 44.4 m-85 -87.54 -6.72 58.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.463 1.102 . . . . 3.94 110.947 -177.912 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 118.72 69.68 0.34 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.534 1.146 . . . . 3.06 110.965 175.597 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 83.47 -39.75 0.08 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.469 0.746 . . . . 3.18 110.304 170.279 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -153.53 174.41 14.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 5.61 109.262 178.852 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -153.91 173.26 16.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 3.66 111.012 179.465 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -65.34 179.53 0.75 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 4.67 110.304 -170.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -109.87 -161.48 0.76 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.608 1.193 . . . . 3.33 109.277 177.04 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -149.12 -72.59 0.19 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 4.65 110.296 -179.369 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 3.3 p30 179.3 172.02 0.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 2.56 109.244 -174.689 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 64.7 m-85 -117.69 42.68 2.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 3.07 111.04 177.52 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 37.0 mt -60.2 -42.3 89.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 2.34 109.323 178.188 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.2 mp -77.28 161.13 28.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 3.29 109.272 176.477 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 11.6 mtpp -134.38 179.62 6.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 4.46 109.341 -175.607 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 12.9 m80 -99.69 87.83 3.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 3.61 109.535 176.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.9 p -67.59 -42.46 82.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 1.95 110.352 -176.556 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 173.72 -144.58 7.74 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.398 1.061 . . . . 0.57 110.959 -178.077 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 150.19 38.07 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.481 1.779 . . . . 0.77 110.99 -176.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 100.32 -24.88 30.41 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.418 1.074 . . . . 2.09 111.02 178.715 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.0 mm -63.45 142.62 16.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 2.26 109.312 -177.574 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.3 tt -114.83 114.72 25.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 3.31 109.268 175.498 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 3.5 p -109.42 173.13 6.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.155 . . . . 3.09 109.968 -179.245 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 22.1 mmm -118.33 127.79 54.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 2.31 110.958 179.494 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -77.46 147.45 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 2.14 109.285 176.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 2.8 p30 -157.92 146.8 19.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 3.46 109.248 -177.041 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -105.09 19.17 21.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 3.14 109.309 -179.666 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 146.41 -165.54 28.27 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.477 1.11 . . . . 2.19 110.958 -175.151 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.98 123.91 8.25 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.441 1.759 . . . . 2.72 111.004 -179.68 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.8 m120 66.45 42.72 2.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 4.29 109.294 174.439 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 26.7 p -118.47 -2.36 11.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.556 1.16 . . . . 3.8 110.383 176.265 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 69.5 m-80 -54.82 116.77 2.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 4.78 109.284 179.053 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -116.77 37.32 3.41 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.487 1.117 . . . . 2.66 110.974 -177.424 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 15.4 m 61.53 27.64 17.1 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.486 0.757 . . . . 4.13 110.067 174.847 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.0 mp0 -91.73 73.99 5.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 5.52 110.286 173.662 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 30.4 p90 -62.41 168.35 3.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.146 . . . . 4.23 111.018 -176.153 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.516 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 16.2 t80 -150.52 112.73 4.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 6.73 110.992 -173.463 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 21.6 mt -82.48 141.59 14.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 2.43 109.361 -179.866 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 6.5 m -100.61 135.58 41.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.47 1.106 . . . . 2.37 108.31 176.262 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.6 m -116.01 15.67 16.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 2.78 110.435 171.182 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.89 176.43 3.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.417 1.073 . . . . 1.56 109.234 178.385 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . 0.499 ' NZ ' ' OE1' ' A' ' 120' ' ' GLU . 31.8 tttm -68.33 124.89 24.75 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.479 1.112 . . . . 4.3 109.307 178.384 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 2.2 p -126.9 78.33 1.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.429 1.081 . . . . 1.86 110.36 -178.445 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . 0.499 ' OE1' ' NZ ' ' A' ' 118' ' ' LYS . 10.7 pt-20 -80.53 -19.28 46.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 3.86 110.315 -173.057 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 4.8 p90 -85.31 -5.76 59.29 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.938 -1.134 . . . . 1.37 107.938 -174.879 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 96.5 mt -108.99 4.01 22.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 1.63 109.285 176.059 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -80.42 125.6 30.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 2.87 109.303 -178.097 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 97.63 -21.39 46.35 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.534 1.146 . . . . 2.46 111.037 179.357 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 26.9 tptp -90.04 -39.94 12.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 6.72 109.268 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 6.2 m-70 -104.79 151.52 23.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.563 1.164 . . . . 3.02 109.609 -175.915 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 85.6 t -96.86 129.83 46.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 2.15 109.281 177.83 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 70.7 t -105.62 118.06 52.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 1.97 109.363 179.399 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 19.7 p90 -131.93 7.67 4.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 4.61 110.977 -177.367 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -153.83 158.85 28.35 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.612 1.195 . . . . 0.93 111.007 -175.211 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -153.92 138.59 16.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 0.785 . . . . 3.38 109.316 177.56 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 74.0 t -77.0 105.76 6.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 2.62 109.25 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . 0.455 ' NZ ' ' OE2' ' A' ' 134' ' ' GLU . 6.0 ptmm? -73.2 -37.8 66.34 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.08 . . . . 4.57 109.3 175.804 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . 0.455 ' OE2' ' NZ ' ' A' ' 133' ' ' LYS . 41.3 mt-10 -147.45 143.36 27.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 3.01 110.278 -179.811 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 119.28 -0.74 14.43 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.467 1.104 . . . . 1.17 110.973 176.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.28 -30.47 50.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 0.789 . . . . 2.3 111.052 177.308 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.9 t-20 -66.25 -39.06 89.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 4.1 109.291 177.358 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 30.2 mm -72.49 -32.86 43.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 2.15 109.299 -178.78 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 37.1 t -63.99 -49.07 83.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 2.0 109.288 174.814 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -59.85 -33.5 71.87 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.561 1.163 . . . . 3.63 110.316 178.67 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -67.65 -48.56 66.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 1.74 109.236 -178.565 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 142' ' ' MET . . . . . 0.548 ' SD ' ' SG ' ' A' ' 62' ' ' CYS . 6.4 ptm -73.25 -15.78 61.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 2.67 111.021 -178.019 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -84.81 -1.03 55.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 3.96 110.288 176.435 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.88 -44.03 12.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 7.49 110.309 176.359 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 40.3 m-85 -66.78 -51.03 60.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 4.12 110.983 -177.687 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -86.93 137.26 14.63 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.536 1.147 . . . . 3.18 111.046 169.864 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 3.9 m 174.64 -67.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.753 . . . . 5.72 109.986 -160.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 33.0 ttt-85 -72.33 -70.8 0.32 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 10.95 110.289 -166.053 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.2 p-10 -105.55 47.34 0.88 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 4.19 109.318 -163.299 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . 0.465 ' O ' ' CB ' ' A' ' 151' ' ' LYS . . . 55.58 84.53 0.03 OUTLIER Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.466 1.104 . . . . 2.52 111.012 -178.239 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . 0.465 ' CB ' ' O ' ' A' ' 150' ' ' GLY . 6.4 pttt 85.83 158.82 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.558 0.799 . . . . 4.33 109.289 178.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 11.3 t -77.11 -172.17 2.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 4.29 110.371 -173.603 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 22.9 m -134.56 62.16 1.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 5.61 109.988 179.238 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . 0.427 ' NZ ' ' OD2' ' A' ' 13' ' ' ASP . 0.3 OUTLIER -159.29 -151.56 0.27 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.461 1.101 . . . . 5.02 109.305 -177.003 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 97.3 mttt -123.3 85.35 2.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 5.38 109.326 -176.384 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 19.8 mt -95.74 98.19 7.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.158 . . . . 2.78 109.282 169.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 6.4 p -119.16 154.63 32.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 2.59 110.435 -172.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 96.7 mt -86.57 112.92 23.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.137 . . . . 1.98 109.291 177.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -64.04 -59.31 4.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 2.49 109.322 -179.419 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 26.0 m-20 -156.09 169.5 24.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 3.57 109.288 -177.223 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 5.6 p -129.59 161.87 29.54 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 4.01 108.278 179.751 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -137.81 171.92 23.07 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.495 1.122 . . . . 2.33 111.005 -179.062 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -147.28 115.14 6.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 4.26 110.355 -179.185 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 3.6 mt -87.63 73.26 9.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 2.6 109.299 -177.478 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.16 . . . . 5.45 110.193 -179.412 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 66.1 m-20 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.219 -0.66 . . . . 3.27 109.219 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 164.05 34.15 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.436 1.756 . . . . 1.97 111.029 -178.482 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 28.3 m -122.1 139.07 54.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.584 1.177 . . . . 1.98 110.461 -179.45 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 6.3 m -128.96 164.96 29.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 2.68 109.291 -178.077 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 26.1 p90 -118.0 156.03 29.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.09 . . . . 4.15 110.999 176.304 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 14.2 t80 -145.81 105.57 3.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 5.55 110.946 -172.62 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.5 t0 -96.44 129.35 43.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 2.11 109.297 -170.457 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.7 mp -108.2 138.87 32.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 2.44 109.268 178.594 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -120.66 125.57 48.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 1.85 109.334 177.811 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 42.3 t -108.41 99.02 7.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.605 1.191 . . . . 1.98 109.314 177.358 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 88.5 m-20 50.94 83.03 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 2.58 109.286 179.162 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.45 43.99 10.82 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.554 1.158 . . . . 1.31 111.027 174.863 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -154.98 119.69 2.56 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.562 0.801 . . . . 3.52 110.288 177.712 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.92 114.03 3.93 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.433 1.754 . . . . 0.97 111.009 178.622 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 26.9 tp -75.78 -43.82 44.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 3.44 109.349 -178.202 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 151.44 -176.3 29.94 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.51 1.131 . . . . 0.88 110.968 -178.802 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -112.15 132.1 55.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 0.772 . . . . 5.66 110.364 -177.76 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 54.3 t -84.99 -60.88 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.418 1.074 . . . . 2.94 109.23 -176.567 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 74.15 137.58 0.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 3.4 109.997 178.106 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 52.6 m-85 -133.61 163.08 30.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.569 1.168 . . . . 3.15 110.96 -178.38 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -112.72 130.28 56.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 2.3 110.288 172.015 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 33.2 mt -102.32 110.93 23.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 3.4 109.292 -174.88 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -77.19 77.5 3.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 3.87 111.026 -179.428 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.85 -19.7 57.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 1.7 109.351 -179.388 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.0 t70 -54.69 -42.44 71.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 2.57 109.289 -179.883 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 44.4 mttm -101.21 -38.12 8.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 3.67 109.271 -171.016 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.3 m -138.4 84.96 18.65 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 2.04 109.285 -177.024 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -28.71 8.95 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.453 1.764 . . . . 2.46 110.985 -176.812 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 60.1 mttp -63.93 -58.88 5.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 1.125 . . . . 4.97 109.358 -177.711 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -62.43 -38.77 91.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.586 1.179 . . . . 1.94 110.444 -178.59 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.26 -42.62 96.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 1.147 . . . . 2.01 109.251 -177.758 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 17.8 tt0 -62.62 -42.99 99.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 2.86 110.265 -176.522 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 55.3 t30 -51.02 -46.61 61.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 3.69 109.28 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 8.8 t80 -72.48 -39.45 67.7 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.142 . . . . 4.94 110.938 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.7 ttp180 -54.91 -45.07 74.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 7.56 110.32 179.416 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.76 -33.06 75.08 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.487 1.117 . . . . 1.75 109.272 -174.677 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 66.3 mt -75.18 -4.85 41.21 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.526 1.141 . . . . 2.35 109.361 -176.408 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 5.6 t -105.12 -43.56 5.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.452 1.095 . . . . 3.29 109.991 172.107 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.425 ' O ' ' CG2' ' A' ' 41' ' ' THR . 9.8 t -138.73 86.1 2.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 4.58 110.356 176.642 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . 0.571 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -146.99 86.92 0.16 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 4.58 110.974 -175.607 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 48.5 mm-40 -59.13 -23.51 62.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 0.808 . . . . 6.81 110.317 166.65 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.15 -25.19 17.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 5.1 109.301 179.533 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . 0.668 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -122.23 15.54 8.75 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 5.67 111.028 -170.65 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.668 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 28.2 p90 44.11 -174.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 3.64 110.941 -179.688 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -114.71 167.24 12.27 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.445 1.091 . . . . 3.1 111.001 -176.118 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . 0.505 ' O ' ' C ' ' A' ' 49' ' ' LYS . 0.9 OUTLIER -62.75 -67.6 0.41 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 0.751 . . . . 7.85 110.998 -178.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . 0.505 ' C ' ' O ' ' A' ' 48' ' ' TYR . 40.4 mttm 28.34 47.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 3.59 109.302 -172.354 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.47 ' O ' ' C ' ' A' ' 51' ' ' SER . . . -74.06 71.98 1.4 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.464 1.102 . . . . 5.47 110.998 178.828 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' SER . . . . . 0.47 ' C ' ' O ' ' A' ' 50' ' ' GLY . 50.0 m -33.57 126.43 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 0.778 . . . . 6.16 109.99 179.385 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 79.43 -168.06 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 5.19 108.321 174.445 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 11.6 p90 -150.82 163.23 39.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 9.02 111.002 -173.399 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 89.7 m-70 -63.48 -85.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.614 1.197 . . . . 4.5 109.669 177.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -166.47 135.62 3.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 5.1 110.241 178.038 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 38.8 mt -101.25 135.26 38.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 2.11 109.272 -175.747 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.416 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 66.9 mt -127.33 128.23 24.09 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 1.99 109.242 174.283 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . 0.416 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -74.99 127.15 10.46 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.448 1.762 . . . . 1.1 111.007 -177.36 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 77.26 44.41 13.55 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.552 1.158 . . . . 0.92 110.975 178.396 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.477 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 3.5 t80 -155.48 -66.79 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.587 0.816 . . . . 3.38 110.992 173.45 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.477 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -174.69 164.03 3.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 2.55 111.076 -176.418 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 86.0 m -131.91 171.09 13.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 3.32 108.325 172.034 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 1.6 pm0 -161.98 172.88 15.25 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.111 . . . . 7.3 110.328 177.598 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -81.08 -128.26 0.87 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.495 1.122 . . . . 3.59 111.004 177.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -152.67 -168.86 17.27 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.988 -0.845 . . . . 4.56 110.988 -174.07 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.413 0.713 . . . . 5.53 109.309 177.574 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 7.9 p . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.01 -0.367 . . . . 2.75 110.01 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 3.9 pt -68.1 -22.83 28.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 3.54 109.285 179.353 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 74.4 m-85 -89.56 -8.48 52.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.528 1.143 . . . . 4.32 110.979 -177.574 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 139.17 -178.42 19.53 Favored Glycine 0 CA--C 1.528 0.88 0 O-C-N 124.486 1.116 . . . . 2.86 111.044 179.235 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 30.3 tt0 -54.29 -34.78 61.63 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.417 0.716 . . . . 3.39 110.356 177.417 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 27.2 mttp -144.27 162.8 35.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 4.91 109.339 177.716 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 17.4 p90 -162.97 158.17 21.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.145 . . . . 3.3 111.059 169.931 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.2 pm0 -60.29 164.97 3.83 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 3.35 110.263 -169.239 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -94.27 148.42 22.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 3.29 109.313 177.529 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 4.6 mp0 -72.4 -73.99 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 4.27 110.329 -174.229 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 15.8 p30 -168.61 177.88 4.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.158 . . . . 2.22 109.324 -175.466 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 69.4 m-85 -118.37 41.15 3.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 3.5 111.046 177.699 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 77.7 mt -60.93 -44.65 98.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.128 . . . . 2.01 109.273 178.659 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mp -81.13 165.97 21.1 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.503 1.127 . . . . 3.35 109.284 178.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 24.4 pttm -143.35 -179.94 6.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 5.63 109.21 -177.042 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 9.2 m80 -97.14 96.0 8.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 3.55 109.612 179.083 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 18.3 p -74.78 -41.29 60.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 1.92 110.408 -177.887 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 171.47 -140.55 5.93 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.476 1.11 . . . . 0.59 111.068 -179.508 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 153.12 41.53 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.469 1.773 . . . . 0.74 111.035 -178.668 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 83.45 29.72 32.24 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.511 1.132 . . . . 0.74 111.021 176.669 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.6 mm -117.27 133.15 64.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 0.763 . . . . 1.91 109.285 -177.041 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 6.2 tt -97.6 102.23 13.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 3.15 109.26 -179.75 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 12.8 t -104.43 174.39 5.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 2.69 110.027 -173.791 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 5.7 tpt -126.45 140.0 52.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.155 . . . . 3.54 111.037 -174.088 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . 0.438 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -95.69 -96.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 2.73 109.306 -172.572 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . 0.438 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 8.0 m-20 78.66 120.55 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.413 1.07 . . . . 4.4 109.289 177.753 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -78.78 59.86 2.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 2.27 109.34 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 117.54 -178.54 17.04 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.444 1.09 . . . . 1.24 110.99 -178.833 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 136.25 20.05 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.445 1.761 . . . . 1.64 110.994 179.401 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 63.1 40.24 9.22 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.567 1.167 . . . . 3.52 109.294 171.66 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 9.5 p -118.54 1.35 11.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 4.2 110.443 170.415 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . 0.446 ' OD1' ' C ' ' A' ' 108' ' ' ASN . 13.8 t-20 -58.18 115.41 2.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.142 . . . . 5.34 109.329 179.71 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -121.75 -61.67 0.22 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.49 1.119 . . . . 2.57 110.968 175.009 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 3.7 m -167.26 77.82 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 0.783 . . . . 3.21 109.975 175.656 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 5.4 pm0 -154.35 98.71 2.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 5.97 110.307 -176.678 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -123.92 150.16 45.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 5.47 110.998 -178.02 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 29.8 m-85 -130.55 133.2 46.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 6.58 111.019 -174.619 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 3.9 mt -94.87 131.26 42.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 2.06 109.31 -179.116 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 64.7 m -94.16 136.62 34.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 2.46 108.314 -175.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 36.0 p -111.68 20.39 17.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 3.14 110.48 176.814 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.75 170.28 3.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 1.94 109.27 -172.13 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 31.3 tttp -80.0 85.56 5.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 4.54 109.309 -176.647 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 72.9 p -93.44 85.34 4.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 1.84 110.381 175.73 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -103.74 14.77 30.29 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.449 1.093 . . . . 2.75 110.293 -170.189 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 17.1 p90 -100.46 1.77 41.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 1.07 107.994 173.238 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 20.2 mt -111.13 -7.55 14.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 2.13 109.287 175.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 37.7 t70 -51.83 -61.41 2.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.424 1.078 . . . . 2.3 109.317 -163.17 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -77.83 -8.38 87.28 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.46 1.1 . . . . 2.55 111.03 -170.649 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.3 mmmm -101.29 -8.52 22.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 6.18 109.357 -176.323 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -125.09 170.69 10.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 3.18 109.593 -175.37 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 2.2 t -125.67 137.76 56.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 1.98 109.337 179.762 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 3.2 t -115.88 134.16 60.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 1.88 109.278 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 21.0 p90 -153.75 28.82 0.48 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 4.66 110.982 -173.903 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 176.21 174.83 43.06 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.546 1.154 . . . . 0.78 111.042 178.562 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 10.4 pttp -153.2 170.91 19.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 0.734 . . . . 4.19 109.352 179.744 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 70.6 t -79.23 143.91 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 2.04 109.322 176.202 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 19.5 ttpt -87.85 -76.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 6.41 109.304 -178.552 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 51.7 mt-10 -148.84 55.76 1.01 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 2.97 110.276 -176.881 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -144.05 26.53 2.04 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.442 1.089 . . . . 2.11 110.978 -176.768 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 88.7 mmm -59.92 -39.52 85.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 0.756 . . . . 2.5 111.021 178.856 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -63.84 -37.17 86.39 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.541 1.151 . . . . 4.17 109.29 -179.258 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 32.6 mm -70.92 -40.76 76.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.13 . . . . 2.03 109.32 -177.03 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 42.6 t -66.82 -46.38 85.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 2.04 109.275 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -67.4 -39.73 85.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 3.57 110.23 -176.098 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.53 -35.26 72.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.457 1.098 . . . . 2.46 109.249 178.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 16.8 ttp -61.79 -26.33 68.03 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.415 1.072 . . . . 2.78 110.987 -176.838 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 76.2 mt-10 -69.0 -21.1 64.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 2.74 110.267 -176.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 7.5 ptm180 -65.11 -22.82 67.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 8.44 110.302 -177.121 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 41.0 m-85 -86.34 -25.75 25.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 4.66 111.021 179.269 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -65.48 168.78 30.32 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.454 1.096 . . . . 2.05 111.009 176.206 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 11.3 m -153.98 -77.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 0.77 . . . . 3.84 109.995 -177.241 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 54.8 ttm-85 -167.46 -44.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 7.96 110.249 -170.668 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 9.7 p30 -65.21 -14.02 59.65 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.503 1.127 . . . . 3.96 109.287 -179.198 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 99.89 -36.56 4.03 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.498 1.123 . . . . 2.75 110.989 171.11 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . 0.419 ' O ' ' C ' ' A' ' 152' ' ' THR . 5.5 tppt? -102.38 51.93 0.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.564 0.803 . . . . 5.36 109.356 -173.633 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 152' ' ' THR . . . . . 0.419 ' C ' ' O ' ' A' ' 151' ' ' LYS . 48.1 p 38.17 -149.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 3.52 110.408 177.372 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 93.6 p -133.52 17.58 3.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 4.25 110.065 169.673 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 88.8 mttt -139.37 -119.41 0.13 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 5.4 109.218 -178.406 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 21.9 tttp -157.43 137.17 12.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 5.81 109.322 179.074 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 19.4 mm -124.98 96.68 3.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.578 1.174 . . . . 2.8 109.308 179.281 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 55.5 p -109.01 142.13 40.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 2.67 110.437 -171.489 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 77.6 mt -73.22 115.95 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 2.93 109.304 170.163 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -75.91 -62.3 1.64 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 2.41 109.294 179.334 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 21.4 m-20 -158.3 164.91 35.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.133 . . . . 3.55 109.31 -176.71 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.9 p -150.03 152.22 34.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 2.64 108.248 177.806 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -174.2 169.2 42.18 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.53 1.144 . . . . 1.55 110.989 -179.355 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 32.5 tt0 -91.68 143.65 26.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 0.758 . . . . 3.4 110.253 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 20.7 mt -86.46 63.29 7.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.105 . . . . 2.89 109.226 178.214 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.102 . . . . 6.9 110.311 -179.087 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.284 -0.636 . . . . 3.68 109.284 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 142.88 28.68 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.553 1.818 . . . . 2.18 111.071 -178.635 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 91.0 m -84.07 156.45 22.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 2.41 110.391 -174.422 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 10.4 m -126.9 131.62 70.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 2.22 109.309 168.81 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 24.0 p90 -90.5 143.73 26.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.102 . . . . 4.12 110.965 -174.011 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -138.53 112.39 8.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 4.38 110.975 179.875 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -95.81 127.6 41.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 2.35 109.338 -175.247 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.7 mp -102.48 135.79 37.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 2.45 109.334 -177.733 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -128.15 122.36 31.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 2.09 109.335 175.095 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 52.1 t -107.42 102.41 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 2.06 109.256 -179.033 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 46.24 83.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 2.86 109.238 -176.041 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.54 46.24 8.7 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.446 1.091 . . . . 2.11 111.036 174.818 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -153.73 104.13 2.51 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.531 0.783 . . . . 4.18 110.298 177.15 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 114.84 4.12 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.469 1.773 . . . . 1.5 110.992 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -74.22 -44.85 51.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 3.33 109.25 178.804 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 151.08 -168.14 30.7 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.518 1.136 . . . . 1.36 111.024 -177.32 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtt-85 -112.24 126.33 55.12 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.485 0.756 . . . . 5.59 110.299 -176.377 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 75.8 t -84.2 -66.06 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 3.01 109.247 -176.875 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.1 m 79.49 133.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.137 . . . . 2.62 110.003 171.723 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -122.32 133.47 54.67 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.48 1.113 . . . . 3.99 111.023 179.203 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -61.96 -19.33 62.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 3.64 110.309 -175.403 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.6 mp 42.64 91.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 3.71 109.309 -170.409 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -71.57 73.39 0.76 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.098 . . . . 3.56 111.034 176.821 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.38 -20.13 59.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 2.6 109.261 -179.516 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 15.3 t0 -59.97 -36.01 76.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 2.76 109.251 -179.471 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.7 mptt -89.21 -44.93 9.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 4.6 109.326 -176.003 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.7 m -137.11 83.83 26.43 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 2.18 109.264 -176.639 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -31.71 5.99 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.549 1.815 . . . . 2.36 111.03 -177.721 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.01 -38.22 82.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 5.76 109.272 -175.46 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 22.6 m -75.6 -41.38 54.62 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 2.1 110.322 179.423 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.16 -31.07 72.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 1.72 109.271 179.794 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 42.3 tt0 -44.82 -55.51 5.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 4.2 110.265 -177.724 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 -52.03 -63.59 1.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 3.93 109.314 -177.749 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . 0.505 ' CD2' ' CE2' ' A' ' 129' ' ' PHE . 70.7 m-85 -61.16 -28.94 69.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 7.21 111.005 -172.323 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 24.0 tpp180 -64.41 -46.78 81.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.091 . . . . 6.31 110.267 176.144 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -63.88 -38.09 89.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 2.09 109.3 177.869 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 78.5 mt -66.17 -37.6 86.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.435 1.085 . . . . 2.75 109.336 -177.754 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 38.0 t -58.79 -58.19 9.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 2.81 109.997 -175.167 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.3 m -79.42 -26.19 41.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 3.64 110.386 -178.892 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . 0.527 ' O ' ' C ' ' A' ' 43' ' ' GLU . . . 109.08 -62.87 0.28 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.464 1.103 . . . . 2.87 111.001 -172.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . 0.527 ' C ' ' O ' ' A' ' 42' ' ' GLY . 35.2 mt-10 29.52 66.44 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 0.748 . . . . 7.46 110.317 178.64 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.499 ' HB3' ' O ' ' A' ' 43' ' ' GLU . 8.5 ttpt 77.94 -41.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 5.05 109.276 171.915 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . 0.629 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -93.07 37.88 3.29 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.502 1.126 . . . . 4.87 111.014 -167.239 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.629 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 36.3 p90 45.85 -170.18 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 0.768 . . . . 4.27 111.057 173.82 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -166.6 176.47 41.73 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.541 1.15 . . . . 2.63 110.993 -178.704 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 14.4 m-30 -94.91 68.39 3.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 0.756 . . . . 7.55 110.999 -177.579 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . 0.42 ' NZ ' ' O ' ' A' ' 159' ' ' ALA . 25.3 tptt -116.29 98.77 6.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 4.3 109.283 177.354 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 133.19 -16.49 4.66 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.497 1.123 . . . . 3.29 110.999 -179.139 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.2 p -62.37 166.49 5.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 0.766 . . . . 4.83 109.985 179.406 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . 0.662 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 7.5 p -142.18 92.86 2.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 5.31 108.323 -177.842 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.662 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 32.2 p90 47.02 -177.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 9.4 111.065 175.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 21.1 t-160 -160.78 -58.65 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 3.34 109.661 -173.428 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -155.2 133.62 11.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 6.13 110.296 175.105 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 12.1 mt -138.66 123.53 22.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.42 1.075 . . . . 1.79 109.323 -177.761 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.415 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 85.8 mt -127.85 131.43 23.8 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.49 1.119 . . . . 2.02 109.325 174.896 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . 0.415 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.0 123.44 7.89 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.487 1.782 . . . . 1.0 111.004 -178.849 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 78.23 43.31 13.47 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.521 1.138 . . . . 0.69 111.02 174.671 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 5.0 t80 -163.07 -69.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 0.75 . . . . 3.31 111.007 176.807 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.454 ' C ' ' SD ' ' A' ' 61' ' ' MET . 4.5 tmm? -156.7 143.82 18.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.1 . . . . 2.61 111.034 -167.638 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 48.4 t -118.78 101.45 8.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 2.76 108.289 173.549 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 48.1 tp60 -87.03 100.04 12.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.122 . . . . 5.7 110.341 178.572 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -105.06 -20.67 9.57 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.497 1.123 . . . . 3.1 111.049 -175.358 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -55.59 139.73 41.79 Favored Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.068 -0.813 . . . . 4.06 111.068 179.115 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 6.66 109.321 -173.658 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 11.2 p . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.027 -0.36 . . . . 3.03 110.027 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 7.5 pt -81.42 -16.75 12.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.408 1.068 . . . . 2.92 109.352 -175.194 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 27.9 m-85 -89.64 -9.04 51.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.41 1.069 . . . . 4.59 111.039 -177.903 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 152.48 -67.01 0.33 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.521 1.138 . . . . 3.0 110.989 177.269 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 20.8 tt0 -156.24 -45.74 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.749 . . . . 3.8 110.365 -179.16 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? -135.89 173.82 11.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 4.31 109.308 173.173 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . 0.536 ' CD2' ' O ' ' A' ' 84' ' ' GLU . 13.4 p90 -170.56 156.67 5.49 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.528 1.142 . . . . 3.49 110.946 174.47 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.536 ' O ' ' CD2' ' A' ' 83' ' ' PHE . 47.0 mt-10 -64.58 162.2 16.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 4.14 110.3 -173.52 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . 0.419 ' CG ' ' N ' ' A' ' 86' ' ' GLU . 3.0 t70 -96.79 -90.16 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 5.72 109.239 -179.818 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . 0.419 ' N ' ' CG ' ' A' ' 85' ' ' ASP . 1.8 mt-10 174.53 -67.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 4.4 110.339 -173.561 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -179.11 163.88 1.36 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 2.95 109.387 -176.5 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 43.5 m-85 -99.98 47.07 0.95 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 3.12 111.001 177.064 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 48.0 mt -61.92 -31.56 51.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 2.11 109.33 178.036 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -76.99 171.28 15.05 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.576 1.173 . . . . 3.7 109.384 -178.804 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 14.6 mtpp -140.63 179.09 6.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.163 . . . . 3.71 109.263 178.928 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . 0.561 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 9.9 m170 -113.24 93.74 4.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 3.67 109.55 179.666 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.7 p -68.99 -42.73 76.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 2.01 110.444 -177.069 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 170.08 -137.43 4.47 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.489 1.118 . . . . 0.67 110.963 -179.196 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 152.59 40.7 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.443 1.76 . . . . 0.65 110.962 -179.236 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 88.54 15.64 59.78 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.507 1.129 . . . . 1.13 111.069 178.129 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 8.1 mm -104.86 120.41 55.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 1.76 109.234 -178.393 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 8.6 tt -89.29 103.0 15.66 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.425 1.078 . . . . 3.12 109.271 179.651 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 18.7 t -111.21 159.41 17.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 2.88 110.012 -176.485 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 25.4 mtp -98.09 154.31 17.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 2.61 110.968 -178.874 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . 0.426 ' O ' ' HB2' ' A' ' 102' ' ' ASN . . . -85.13 -91.25 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 2.94 109.297 -177.613 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . 0.426 ' HB2' ' O ' ' A' ' 101' ' ' ALA . 3.5 m-20 77.96 114.13 0.07 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 4.43 109.36 170.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -80.51 56.8 2.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 2.1 109.33 -178.222 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 117.68 -176.14 16.03 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.484 1.115 . . . . 1.73 111.041 -177.186 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 128.68 11.69 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.454 1.765 . . . . 2.65 111.03 -178.772 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 22.4 m-20 63.33 41.14 7.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 4.29 109.299 175.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 107' ' ' THR . . . . . 0.416 ' O ' ' C ' ' A' ' 108' ' ' ASN . 10.0 p -119.98 13.6 12.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 3.93 110.414 173.037 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . 0.581 ' C ' ' ND2' ' A' ' 108' ' ' ASN . 0.2 OUTLIER -35.78 128.14 0.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 6.58 109.31 172.491 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -125.81 20.42 6.42 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.453 1.096 . . . . 3.25 111.024 173.815 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 2.3 m 66.48 35.72 5.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 0.778 . . . . 3.38 109.916 178.576 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 22.5 tt0 -118.56 107.29 13.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 6.49 110.34 175.842 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 46.7 p90 -111.46 162.65 14.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.552 1.157 . . . . 3.88 110.952 -179.538 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 43.7 p90 -139.69 142.15 36.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 6.65 111.03 178.067 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 22.5 mt -85.98 107.69 16.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 2.08 109.28 -179.505 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -71.64 118.77 14.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 3.32 108.24 179.49 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -103.47 25.43 9.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 2.04 110.409 -178.311 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -171.01 172.0 5.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 1.56 109.299 178.858 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 52.8 tttp -81.19 120.31 24.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 4.92 109.264 179.662 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 67.7 p -127.16 90.25 3.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 2.12 110.417 179.3 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -77.39 -13.66 59.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 3.59 110.317 -173.775 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 10.2 p90 -85.89 -9.74 56.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.87 108.035 -176.874 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.7 mt -102.9 -17.91 15.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.437 1.086 . . . . 2.06 109.345 175.726 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . 0.561 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 13.1 t70 -57.84 -59.1 5.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 2.14 109.351 -171.617 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -87.27 59.34 4.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.469 1.106 . . . . 2.35 111.004 -174.495 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -172.7 -50.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 0.78 . . . . 5.44 109.2 -176.822 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 56.8 m-70 -94.7 163.71 13.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 3.74 109.579 -169.801 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 40.6 t -99.66 152.88 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 1.86 109.296 -177.489 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 16.0 t -134.47 120.79 34.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.604 1.19 . . . . 2.15 109.285 174.087 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.505 ' CE2' ' CD2' ' A' ' 36' ' ' PHE . 20.0 p90 -129.87 2.4 4.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 4.82 110.992 -177.019 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -144.48 157.36 27.18 Favored Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.505 1.128 . . . . 1.75 111.038 -172.482 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 16.2 tttm -148.07 138.33 22.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 0.795 . . . . 3.54 109.269 177.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 78.3 t -79.78 125.63 38.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 1.95 109.267 179.019 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 8.1 ptmt -97.87 -31.68 12.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 5.54 109.327 -178.443 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 32.7 mt-10 -149.54 167.59 25.87 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.438 1.087 . . . . 2.99 110.235 -177.904 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 78.21 27.13 58.48 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.529 1.143 . . . . 1.49 111.013 171.356 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.26 -34.77 77.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 0.803 . . . . 2.2 111.058 175.151 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 10.4 p30 -84.32 -22.12 30.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 3.27 109.252 -179.1 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.1 mp -69.26 -41.16 81.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 2.35 109.339 173.875 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 18.7 t -62.13 -47.94 90.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.14 . . . . 2.46 109.304 175.269 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -56.42 -42.91 78.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 4.78 110.301 -179.433 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.48 -35.5 68.03 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.45 1.094 . . . . 2.22 109.305 -178.095 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 35.8 ttp -84.48 -26.35 28.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 3.14 111.002 179.334 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -74.86 -29.48 61.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 2.93 110.283 -176.509 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -74.62 -6.4 48.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 9.26 110.279 -174.731 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 27.5 m-85 -101.42 6.62 42.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 4.42 111.035 177.358 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . 0.438 ' O ' ' CB ' ' A' ' 147' ' ' SER . . . -104.86 160.35 15.42 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.567 1.167 . . . . 1.94 111.036 171.605 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 147' ' ' SER . . . . . 0.438 ' CB ' ' O ' ' A' ' 146' ' ' GLY . 1.0 OUTLIER 160.01 178.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 0.804 . . . . 3.93 110.0 -171.803 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 60.2 ttp180 63.98 -85.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.572 1.17 . . . . 12.74 110.341 169.152 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . 0.418 ' N ' ' O ' ' A' ' 147' ' ' SER . 24.1 p-10 -100.77 -3.17 30.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.45 1.094 . . . . 4.67 109.378 -171.302 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 80.26 24.41 59.28 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.52 1.137 . . . . 3.05 111.003 -179.654 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 17.9 mtpp -130.99 167.85 18.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.548 0.793 . . . . 6.01 109.277 177.174 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -60.09 142.89 53.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.412 1.07 . . . . 4.12 110.409 -176.278 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 15.7 m -90.94 -5.7 55.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 4.51 110.032 174.319 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 17.6 ptmt -142.98 -152.86 0.43 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 6.0 109.308 179.152 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 60.4 mttm -111.24 108.81 18.57 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.404 1.065 . . . . 5.87 109.295 -171.066 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 1.7 mp -100.32 135.97 33.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 3.12 109.294 176.469 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 42.2 p -134.56 141.48 46.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 3.59 110.421 179.725 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 40.1 mt -86.09 117.36 30.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.579 1.174 . . . . 2.46 109.344 176.561 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . 0.42 ' O ' ' NZ ' ' A' ' 49' ' ' LYS . . . -69.56 -51.61 33.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 2.2 109.305 -174.697 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 -175.94 156.68 1.8 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 3.82 109.27 179.193 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 19.2 m -140.32 163.04 33.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 2.79 108.345 176.425 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 173.13 -174.66 45.99 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.468 1.105 . . . . 1.55 110.974 177.424 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.0 tm0? -99.16 139.57 34.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 0.717 . . . . 4.56 110.263 -174.271 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 78.6 mt -93.42 107.64 19.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 2.14 109.328 174.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 12.4 pt-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 7.0 110.296 177.96 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 60.1 m-80 . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.281 -0.637 . . . . 2.89 109.281 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 167.53 26.84 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.481 1.779 . . . . 2.18 110.945 177.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 23.7 m -115.62 159.2 21.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 2.41 110.455 -172.121 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.5 m -137.25 173.28 13.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 2.56 109.317 174.519 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 7.1 p90 -166.53 154.46 10.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 3.63 111.024 179.465 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' ' CE1' ' A' ' 22' ' ' PHE . 47.4 p90 -160.99 160.04 30.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 5.34 111.024 173.343 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 19.5 t70 -96.88 146.33 25.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 2.55 109.311 -173.032 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 4.0 mp -111.45 121.86 64.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 2.64 109.325 174.668 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -111.53 126.58 55.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.57 1.169 . . . . 1.75 109.293 -177.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 54.6 t -103.29 97.92 6.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 2.14 109.281 176.559 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 53.6 82.41 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 2.92 109.29 178.456 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.19 40.65 14.37 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.491 1.119 . . . . 1.81 110.97 174.233 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -153.65 122.52 3.14 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.557 0.798 . . . . 3.01 110.226 176.746 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.05 117.26 4.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.551 1.816 . . . . 1.28 110.977 179.217 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 39.2 tp -77.3 -40.78 43.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.128 . . . . 3.07 109.299 -177.897 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 158.85 175.92 30.31 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.405 1.066 . . . . 0.91 110.893 178.208 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.33 139.96 31.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 0.751 . . . . 6.07 110.401 -177.33 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 26.0 t -129.67 139.35 51.87 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.52 1.137 . . . . 2.55 109.302 175.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -117.2 153.94 31.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.414 1.071 . . . . 2.15 110.062 -179.182 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . 0.56 ' CE1' ' CE2' ' A' ' 8' ' ' PHE . 32.3 m-85 -142.11 162.18 36.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.472 1.107 . . . . 3.21 111.05 179.326 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 17.8 pt-20 -128.86 149.74 50.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 2.6 110.304 176.658 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -104.14 165.48 11.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 3.57 109.242 -176.225 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -115.3 70.43 0.74 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.417 1.073 . . . . 3.35 111.001 172.672 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.57 -22.1 61.78 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 1.99 109.341 -179.057 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.2 t70 -60.81 -40.92 94.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 2.45 109.303 -179.247 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 30.2 mttp -101.2 -43.01 6.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.513 1.133 . . . . 3.87 109.262 -172.144 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -136.26 83.31 32.89 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.453 1.096 . . . . 2.05 109.366 -175.453 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.01 -28.86 8.78 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.57 1.826 . . . . 2.3 111.016 179.214 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 8.9 ttmm -66.85 -50.13 63.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 4.64 109.269 -175.664 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.4 m -63.56 -37.09 85.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 2.12 110.364 179.397 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.19 -35.74 81.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.47 1.107 . . . . 1.59 109.307 178.634 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -59.4 -48.27 82.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 2.61 110.256 -179.244 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.3 t30 -81.79 54.77 2.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 3.78 109.328 -179.096 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -172.47 -48.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 4.51 110.934 -178.53 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 21.3 tpp85 -59.41 -41.55 89.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.595 1.184 . . . . 6.4 110.292 174.154 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.31 -36.71 78.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 1.73 109.305 -177.47 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 32.2 mt -81.06 -24.89 37.5 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.546 1.154 . . . . 2.36 109.239 -174.227 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 64.0 m -65.28 -53.32 45.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 3.44 110.022 -179.105 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 14.7 t -87.8 -16.58 33.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 2.77 110.416 177.37 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 43' ' ' GLU . . . 94.36 -60.13 1.89 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.494 1.121 . . . . 2.67 110.999 173.872 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 42' ' ' GLY . 1.8 pt-20 27.51 64.92 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 0.739 . . . . 7.44 110.234 -177.216 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt 170.23 -31.35 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 4.45 109.266 -178.061 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 129.32 -32.66 3.19 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.504 1.128 . . . . 5.58 111.002 177.484 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 36.7 p90 -117.96 -171.44 2.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 0.781 . . . . 3.57 111.024 -175.211 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.571 ' O ' ' N ' ' A' ' 49' ' ' LYS . . . 103.3 128.02 6.24 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.45 1.094 . . . . 2.71 111.027 179.405 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . 0.504 ' HB2' ' O ' ' A' ' 47' ' ' GLY . 7.2 m-85 62.97 -69.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.396 0.703 . . . . 7.55 111.029 174.43 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . 0.571 ' N ' ' O ' ' A' ' 47' ' ' GLY . 16.6 ttmm -64.85 81.48 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 3.48 109.294 -179.706 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.406 ' N ' ' O ' ' A' ' 48' ' ' TYR . . . 172.72 56.96 0.05 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.516 1.135 . . . . 2.72 110.973 179.782 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.5 m 72.67 164.31 0.28 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.568 0.805 . . . . 5.87 110.015 -176.838 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 46.3 t -167.29 76.43 0.16 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 7.73 108.282 -177.605 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 46.0 p90 -145.84 154.58 42.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.43 1.081 . . . . 10.01 111.013 173.026 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -168.86 -76.01 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 3.55 109.545 -177.871 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 61.7 mtt85 -148.36 130.31 15.28 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.578 1.174 . . . . 5.97 110.289 -178.713 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 15.3 mt -130.6 125.17 58.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 1.71 109.269 178.761 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 78.2 mt -129.27 129.23 23.29 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 1.94 109.347 178.163 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 124.59 8.76 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.47 1.774 . . . . 1.01 111.047 -178.145 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.78 48.92 8.25 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.435 1.085 . . . . 0.79 110.975 178.629 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.415 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.9 t80 -156.9 -65.5 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 0.768 . . . . 3.18 110.965 173.524 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.415 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.9 160.3 6.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 2.01 111.018 -178.463 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 35.5 m -120.75 157.41 29.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 3.24 108.343 171.669 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . 0.445 ' HG2' ' CE2' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -168.17 174.99 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.57 1.169 . . . . 5.94 110.3 -175.602 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 159.68 149.69 5.61 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.447 1.092 . . . . 2.52 111.008 176.661 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 158.99 54.66 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.022 -0.831 . . . . 2.9 111.022 178.181 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 11.7 p-10 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.481 0.753 . . . . 6.89 109.32 178.544 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 27.2 p . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.01 -0.367 . . . . 3.17 110.01 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 9.1 pt -87.36 -9.83 11.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 2.74 109.298 178.566 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 80.6 m-85 -93.33 -10.36 35.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.557 1.161 . . . . 3.41 111.01 175.871 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 156.39 -106.68 0.3 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.543 1.152 . . . . 2.74 111.003 -177.866 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 26.2 tt0 -114.16 -38.64 4.09 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.451 0.736 . . . . 3.23 110.22 171.084 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 8.0 mttp -127.54 -179.72 5.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.446 1.091 . . . . 5.38 109.327 175.115 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 13.3 p90 -161.66 160.82 29.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 3.49 111.038 170.893 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 10.1 mp0 -61.66 170.79 1.79 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 5.17 110.338 -170.386 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -101.47 159.55 15.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 2.64 109.272 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 12.2 mm-40 -93.98 -81.82 0.37 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 3.61 110.295 -176.797 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -176.44 165.78 2.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 2.74 109.333 -174.579 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 16.5 m-85 -107.45 42.46 1.32 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 1.08 . . . . 3.23 111.017 179.38 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.1 mt -59.56 -42.69 88.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 2.2 109.282 177.537 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -83.81 169.22 15.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 3.32 109.276 179.565 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 8.7 ttpt -135.28 -176.02 4.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 3.49 109.288 -176.219 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 13.6 m80 -102.48 91.72 4.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 3.51 109.596 175.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.0 p -68.09 -31.03 70.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 1.92 110.357 -175.062 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 156.7 -142.08 8.44 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.537 1.148 . . . . 0.71 111.016 -179.857 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 147.94 34.67 Favored 'Trans proline' 0 C--N 1.359 1.105 0 O-C-N 124.568 1.825 . . . . 0.65 111.002 179.397 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.77 33.34 11.32 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.524 1.14 . . . . 0.81 111.0 179.117 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.9 mm -122.94 134.25 66.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.532 0.784 . . . . 2.15 109.3 -177.324 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.8 tt -100.53 111.92 24.23 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.505 1.128 . . . . 3.11 109.297 -179.804 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 49.0 m -117.46 160.86 20.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.562 1.164 . . . . 2.97 109.96 -173.609 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 15.7 ttm -100.37 148.74 24.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 3.65 111.048 -178.905 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -121.19 140.48 51.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 1.75 109.224 177.671 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . 0.412 ' OD1' ' NZ ' ' A' ' 125' ' ' LYS . 6.4 p30 -154.14 147.24 24.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 3.15 109.298 179.721 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.46 25.51 7.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 2.08 109.249 -176.577 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 165.95 175.51 36.44 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.571 1.169 . . . . 1.3 111.015 178.395 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 135.56 19.21 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.439 1.757 . . . . 1.6 111.004 179.151 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . 0.441 ' O ' ' CG ' ' A' ' 106' ' ' ASN . 0.1 OUTLIER 70.41 2.78 4.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 5.64 109.285 176.348 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 97.3 m -107.91 73.06 0.88 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 3.28 110.417 -173.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 5.4 m-20 -118.51 119.26 34.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.435 1.084 . . . . 4.39 109.305 -179.145 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -83.03 -78.55 1.06 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.508 1.13 . . . . 2.6 111.056 -177.85 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 42.0 p -172.47 -44.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 0.744 . . . . 3.17 110.016 -176.467 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -41.94 123.41 2.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 5.15 110.305 -179.894 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 28.4 p90 -114.78 158.47 21.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 4.02 110.966 -178.621 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.445 ' CE2' ' HG2' ' A' ' 63' ' ' GLN . 21.0 m-85 -128.41 122.6 31.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 6.6 110.91 -175.779 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 16.6 mt -92.63 127.91 44.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 2.32 109.285 177.695 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 62.4 m -88.24 134.83 33.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 2.32 108.245 -177.087 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 82.5 p -115.33 24.7 11.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 3.32 110.423 177.767 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.59 174.04 3.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 1.73 109.296 -173.413 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.4 ttpm? -86.54 82.25 7.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 4.54 109.34 -174.346 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 76.3 p -90.3 94.06 9.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.471 1.107 . . . . 1.76 110.466 176.911 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -93.3 -6.71 46.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 3.29 110.332 -170.299 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 20.5 p90 -94.88 10.03 36.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.87 108.028 -177.888 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 88.1 mt -116.23 7.49 14.08 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.511 1.132 . . . . 2.11 109.358 178.444 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -73.48 -58.77 3.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.552 1.158 . . . . 2.56 109.354 -178.681 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -83.5 60.93 4.82 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.425 1.078 . . . . 2.67 111.033 -175.166 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . 0.412 ' NZ ' ' OD1' ' A' ' 102' ' ' ASN . 27.7 tptp -171.83 -49.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 0.748 . . . . 6.79 109.274 -172.807 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 27.4 m80 -115.9 158.41 23.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 4.56 109.645 -164.083 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 45.0 t -99.49 144.9 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 2.07 109.278 -178.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 4.5 t -120.37 127.12 75.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 1.73 109.253 173.453 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 20.2 p90 -147.25 26.88 1.05 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 4.47 111.046 -170.83 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -178.67 166.55 36.4 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.5 1.125 . . . . 0.76 110.935 177.507 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -145.41 170.24 16.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 0.76 . . . . 4.77 109.256 176.318 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 44.1 t -87.04 143.12 11.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 1.84 109.251 -179.682 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 40.2 tttt -132.22 85.18 2.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.597 1.186 . . . . 4.83 109.295 -177.1 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 70.78 143.51 0.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 3.3 110.29 -178.421 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 101.07 6.62 51.51 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.474 1.109 . . . . 1.61 111.052 -177.379 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.94 -37.43 60.98 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.448 0.734 . . . . 2.98 111.032 179.8 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 22.0 m-20 -60.81 -36.46 79.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 4.29 109.303 -175.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.9 mp -72.49 -37.76 58.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 2.33 109.293 -177.814 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 69.4 t -66.4 -41.48 88.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 2.15 109.292 179.625 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -71.03 -37.74 72.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 3.25 110.33 -178.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -59.35 -33.04 70.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 1.83 109.266 178.892 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 6.3 ttp -56.1 -31.44 63.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 3.11 111.027 -178.771 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 89.1 mt-10 -67.15 -31.17 71.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 2.64 110.304 -179.179 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 8.6 tmm_? -63.43 -38.02 89.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 9.4 110.292 -177.779 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 71.7 m-85 -75.59 -22.9 56.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 4.13 111.011 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -85.1 -166.63 42.08 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.542 1.151 . . . . 1.62 110.997 176.025 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 1.4 m -170.9 171.92 5.78 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.559 0.8 . . . . 3.52 110.023 -178.582 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 19.9 tpp180 -76.7 -13.45 60.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 10.62 110.341 -174.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -71.81 -23.52 61.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 3.96 109.293 -170.055 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 126.76 71.75 0.18 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.531 1.144 . . . . 2.96 111.016 179.473 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 6.7 pttt 83.53 168.92 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 0.756 . . . . 4.41 109.311 169.476 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 17.6 p -63.74 155.48 30.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 3.29 110.43 -173.465 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 79.7 p -82.8 -7.07 59.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 4.65 109.968 169.437 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 37.6 mttp -109.27 -145.12 0.39 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 5.12 109.292 179.006 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 54.3 mttp -133.56 136.04 44.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 6.13 109.265 -178.762 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 9.6 mm -113.74 136.32 50.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 2.53 109.313 173.398 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 13.6 p -150.66 140.76 22.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 3.1 110.388 -176.798 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 53.4 mt -77.24 130.25 36.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 2.69 109.316 171.092 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -86.33 -54.93 4.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 1.88 109.327 -177.379 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 43.2 m-20 -141.24 160.48 40.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 2.77 109.346 -174.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.5 p -158.0 165.9 33.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 2.92 108.294 -176.278 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 179.55 -156.37 18.09 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.478 1.111 . . . . 1.43 110.996 177.396 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 -139.93 162.31 35.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 0.752 . . . . 3.23 110.227 -178.162 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 18.2 mt -128.74 169.67 14.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 2.74 109.306 177.433 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.2 pm0 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 7.71 110.287 178.415 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 28.7 m120 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.284 -0.635 . . . . 3.37 109.284 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 162.46 37.09 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.518 1.799 . . . . 1.73 111.041 176.721 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 99.1 m -129.92 152.41 49.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 1.96 110.424 -179.352 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -146.13 142.64 21.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.612 1.195 . . . . 3.61 109.316 178.506 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.1 p90 -113.47 150.25 33.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 3.76 110.941 -172.322 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -144.29 123.72 13.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.433 1.083 . . . . 4.42 110.983 177.018 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -100.03 126.5 46.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 2.24 109.276 -178.662 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.0 mp -97.12 144.08 11.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.157 . . . . 2.36 109.269 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.1 110.66 16.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 1.96 109.304 174.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 58.1 t -99.43 98.93 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 2.55 109.331 -178.356 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 54.29 80.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 3.59 109.282 177.054 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.4 42.02 9.24 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.447 1.092 . . . . 1.94 110.951 175.79 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.7 tt0 -152.56 124.17 3.75 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 3.97 110.304 177.276 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 117.38 4.89 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.524 1.802 . . . . 1.34 111.028 178.568 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.31 -43.34 33.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 3.35 109.326 -179.431 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 130.01 -170.56 20.68 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.554 1.159 . . . . 1.25 111.033 -179.441 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 9.8 mpt_? -94.39 138.73 32.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 0.78 . . . . 5.5 110.262 -174.572 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 41.6 t -91.54 -54.65 7.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 3.36 109.258 178.808 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 77.49 119.45 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 2.5 110.023 173.738 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 55.2 m-85 -122.71 141.93 51.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 3.08 111.035 177.057 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -109.15 138.2 45.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 2.68 110.368 172.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 28.0 mt -106.82 154.45 21.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 3.31 109.33 -173.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 61.8 m-85 -107.65 57.32 0.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 3.39 110.973 176.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -58.21 -27.34 63.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 1.6 109.309 -178.339 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.1 t70 -52.9 -42.05 64.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 2.35 109.336 178.292 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.5 mttm -99.96 -31.24 11.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.404 1.065 . . . . 4.04 109.282 -170.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -137.94 84.06 22.15 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 2.05 109.313 -176.215 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 172.16 16.91 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.556 1.819 . . . . 2.85 111.044 168.456 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 5.7 ttpp 79.44 -60.9 0.33 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 5.12 109.331 179.702 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.7 m -65.37 -51.9 57.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 2.02 110.438 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -52.11 -45.53 64.93 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 1.62 109.327 177.788 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.2 tt0 -62.83 -44.62 95.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 2.68 110.326 -178.307 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 32.6 t-20 -51.68 -50.95 59.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 3.09 109.328 -177.042 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 69.7 t80 -69.5 -47.49 63.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 4.38 110.974 -175.807 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.1 ttt180 -62.41 -34.11 76.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 7.12 110.256 -175.163 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -69.71 -38.21 76.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 2.44 109.326 -175.031 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 15.9 mt -64.79 -34.8 79.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 2.61 109.291 -175.045 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 20.8 t -60.11 -28.02 67.51 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 3.24 110.009 178.834 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.3 t -122.99 39.33 3.98 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.386 1.054 . . . . 3.0 110.446 176.107 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -82.33 62.02 4.63 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.459 1.099 . . . . 2.91 111.009 -167.165 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 12.4 pt-20 -69.79 -9.9 56.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 6.54 110.301 165.899 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 43.5 mtpt -49.62 -40.62 39.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 4.91 109.233 177.397 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -179.98 -42.79 0.08 OUTLIER Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.456 1.097 . . . . 4.14 111.046 -175.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -140.72 157.89 44.77 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 0.73 . . . . 4.59 111.032 -175.46 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 175.98 174.03 42.16 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.555 1.159 . . . . 3.0 110.946 -178.164 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . 0.425 ' O ' ' C ' ' A' ' 49' ' ' LYS . 38.1 m-85 -76.9 -87.57 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 0.742 . . . . 6.85 110.932 179.316 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . 0.425 ' C ' ' O ' ' A' ' 48' ' ' TYR . 9.5 tptm 40.84 81.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.466 1.104 . . . . 5.79 109.308 170.745 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 93.95 31.36 8.18 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.459 1.099 . . . . 4.98 111.042 176.044 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 84.4 p -102.69 158.09 16.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 0.736 . . . . 4.62 110.039 179.142 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 14.2 p -77.62 -170.77 1.94 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 4.83 108.322 174.809 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -109.34 156.77 19.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.41 1.069 . . . . 8.85 111.016 -178.506 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 4.8 t-160 -72.2 -67.66 0.53 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.572 1.17 . . . . 3.35 109.569 -175.328 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.3 ptt-85 -172.28 149.81 2.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 6.43 110.256 175.712 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 31.9 mt -123.93 120.22 59.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 2.04 109.212 -175.072 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.409 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 75.0 mt -120.84 131.73 24.39 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 2.85 109.288 173.428 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . 0.409 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.03 130.41 13.22 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.487 1.783 . . . . 1.61 111.039 -175.712 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.85 40.46 36.35 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.468 1.105 . . . . 1.49 110.909 175.507 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -150.6 -61.84 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.428 0.722 . . . . 4.15 111.016 176.746 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -170.9 176.93 3.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 2.6 111.04 176.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 42.4 m -133.18 66.33 1.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 2.7 108.331 176.181 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -66.28 141.39 58.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 6.51 110.294 178.105 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -142.72 30.22 2.07 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.517 1.136 . . . . 2.96 110.973 -178.555 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -114.35 93.64 0.65 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.973 -0.851 . . . . 3.7 110.973 -178.096 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.424 ' OD1' ' N ' ' A' ' 66' ' ' ASP . 3.0 p30 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 5.82 109.257 176.535 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 43.1 t . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.985 -0.376 . . . . 2.65 109.985 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 28.3 pt -72.99 -25.05 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 2.53 109.36 179.618 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 36.1 m-85 -90.7 -5.88 55.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.128 . . . . 3.36 111.009 -178.771 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 150.77 -110.48 0.47 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.463 1.102 . . . . 2.6 110.983 179.802 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -109.59 -30.44 7.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 0.769 . . . . 4.96 110.208 -179.78 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -165.73 170.37 14.11 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.132 . . . . 4.97 109.258 -176.929 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . 0.407 ' CZ ' ' OD1' ' A' ' 108' ' ' ASN . 39.4 p90 -156.46 -177.36 6.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 3.43 110.993 179.376 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 -60.62 175.95 0.42 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 4.12 110.281 -172.626 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 20.9 t70 -123.33 138.57 54.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 2.94 109.325 179.316 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . 0.468 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 2.5 pm0 -68.33 -107.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.525 1.141 . . . . 4.88 110.333 -177.284 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . 0.468 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -152.2 168.03 26.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 2.81 109.259 -176.953 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 68.7 m-85 -101.29 45.03 0.98 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 3.52 111.009 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.4 mt -59.71 -44.95 94.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 1.83 109.324 176.058 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mp -85.26 165.59 17.21 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 3.45 109.324 -178.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 24.7 mtpp -131.94 179.06 6.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.12 . . . . 4.14 109.316 -173.244 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 10.1 m80 -100.7 74.78 1.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 3.59 109.558 175.608 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 42.1 p -56.25 -35.48 67.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 2.26 110.434 -175.003 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 165.32 -139.99 6.13 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.59 110.987 -178.822 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 155.59 43.14 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.49 1.784 . . . . 0.78 111.074 -178.743 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 88.95 9.81 67.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.489 1.118 . . . . 1.19 110.992 175.093 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 mp -98.96 128.72 50.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 0.761 . . . . 2.87 109.333 -177.395 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 6.4 tt -94.95 97.44 9.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.46 1.1 . . . . 3.23 109.266 178.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 42.0 p -97.62 167.49 10.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 2.9 110.0 -172.537 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 48.6 mmm -121.34 110.64 16.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 2.53 110.99 -176.93 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -69.13 155.83 39.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.494 1.121 . . . . 2.23 109.314 -179.824 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 13.9 p30 -158.21 149.48 21.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.1 . . . . 3.77 109.325 176.855 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -109.27 21.35 17.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 2.34 109.302 -179.763 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 153.96 -170.06 32.55 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.466 1.104 . . . . 1.52 111.001 -177.811 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . 0.434 ' O ' ' C ' ' A' ' 106' ' ' ASN . 18.3 Cg_endo -75.02 153.87 41.97 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.512 1.796 . . . . 1.98 111.019 179.792 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . 0.434 ' C ' ' O ' ' A' ' 105' ' ' PRO . 7.0 p30 37.01 49.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 4.46 109.326 -178.542 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 20.2 m -138.07 84.79 2.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 3.2 110.412 176.834 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . 0.407 ' OD1' ' CZ ' ' A' ' 83' ' ' PHE . 1.7 p30 -156.89 148.06 22.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 4.94 109.325 176.279 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -148.69 -128.78 1.75 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.491 1.119 . . . . 3.01 111.021 -174.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 69.7 m -73.03 -30.78 64.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.568 0.805 . . . . 2.99 109.992 -175.055 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.1 pm0 -49.62 137.74 15.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 6.09 110.283 -176.771 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 40.4 p90 -146.57 159.65 43.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 4.94 111.055 171.491 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 16.7 m-85 -138.54 109.1 6.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.578 1.174 . . . . 5.97 110.957 -174.24 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 16.0 mt -86.61 113.18 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 2.12 109.282 179.619 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 75.2 m -76.86 132.87 39.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 2.61 108.33 -176.881 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 8.4 p -106.38 13.56 28.46 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.479 1.112 . . . . 3.44 110.403 179.316 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.89 174.26 2.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 1.98 109.341 -172.097 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 11.4 ttmm -61.15 128.19 35.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 3.46 109.359 -178.318 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -132.36 59.4 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 2.11 110.451 177.247 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 18.6 pt-20 -79.26 -13.39 59.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 3.02 110.336 -170.644 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.8 p90 -86.23 -0.28 55.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.133 . . . . 0.99 107.978 178.038 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 27.6 mt -121.03 13.09 11.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.593 1.183 . . . . 2.29 109.271 176.104 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 25.2 t70 -69.92 -46.19 65.91 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.555 1.159 . . . . 2.01 109.301 -173.504 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -97.72 36.25 4.05 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.456 1.098 . . . . 2.44 111.02 -175.334 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 58.9 mttp -134.46 -49.16 0.78 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.781 . . . . 6.72 109.329 -178.242 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 7.1 m-70 -105.14 164.55 11.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.45 1.094 . . . . 2.98 109.644 -171.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 60.7 t -108.71 141.89 22.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.416 1.073 . . . . 2.39 109.291 -178.898 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 42.3 t -114.68 122.28 68.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 1.96 109.372 173.725 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 24.5 p90 -128.05 12.04 6.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 4.75 110.932 -177.505 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.81 165.88 37.87 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.556 1.16 . . . . 0.89 111.019 178.805 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 17.7 pttm -145.41 171.97 13.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 0.781 . . . . 3.82 109.272 177.49 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 95.3 t -80.37 133.51 29.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 1.81 109.329 178.814 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 7.3 ttpt -87.64 -61.12 1.79 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.472 1.107 . . . . 5.02 109.302 -179.429 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 11.4 tt0 -158.14 123.94 4.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 3.57 110.312 175.61 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 140.44 -1.77 2.17 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.515 1.134 . . . . 1.07 111.052 -165.327 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.34 -41.32 0.62 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 0.772 . . . . 2.4 111.026 169.895 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -67.26 -38.37 85.01 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.487 1.117 . . . . 4.81 109.327 -177.523 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 33.8 mm -63.78 -38.13 81.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 2.04 109.351 -178.449 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 78.7 t -66.88 -49.48 73.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 2.06 109.267 -179.484 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -63.1 -40.0 96.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.593 1.183 . . . . 3.53 110.286 -175.673 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.42 -33.0 69.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 1.88 109.277 -178.84 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 36.6 ttp -81.97 -30.2 31.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.552 1.158 . . . . 2.76 111.037 179.425 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 61.1 tt0 -57.45 -33.51 68.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 2.54 110.299 178.331 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 14.8 mtp85 -65.85 -22.14 66.52 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 5.94 110.305 -171.139 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 38.7 m-85 -86.62 -8.73 57.22 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.527 1.142 . . . . 4.24 110.973 -174.251 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -91.09 148.42 19.35 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.533 1.146 . . . . 1.95 110.967 175.889 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 147' ' ' SER . . . . . 0.478 ' O ' ' N ' ' A' ' 149' ' ' ASN . 0.9 OUTLIER 172.51 178.73 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 0.779 . . . . 3.92 110.032 -176.463 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . 0.44 ' C ' ' O ' ' A' ' 147' ' ' SER . 0.0 OUTLIER 35.2 -95.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 13.26 110.273 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . 0.478 ' N ' ' O ' ' A' ' 147' ' ' SER . 8.0 p-10 -79.51 -17.77 53.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.113 . . . . 4.99 109.278 -158.665 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 98.27 -44.08 1.83 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.553 1.158 . . . . 2.66 110.987 178.199 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 24.0 tptt -82.15 59.55 4.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 0.749 . . . . 7.04 109.319 -176.515 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 4.6 p 45.4 -162.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 3.47 110.376 178.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 16.6 t -147.26 20.82 1.22 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.125 . . . . 4.78 110.033 173.45 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -146.05 -112.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 5.12 109.333 -177.68 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 17.5 ptmt -159.56 110.22 1.96 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.616 1.198 . . . . 6.21 109.305 179.237 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 3.5 mt -120.85 123.14 69.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 3.05 109.288 179.052 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 67.1 p -136.44 165.23 26.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 2.25 110.341 -178.59 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 84.0 mt -88.57 127.79 41.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.089 . . . . 2.35 109.333 175.883 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -78.24 -55.63 5.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 1.81 109.278 -178.385 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 21.1 m-20 -155.35 162.06 40.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.431 1.082 . . . . 2.73 109.309 -177.807 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.4 p -167.66 159.69 12.16 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.413 1.07 . . . . 2.8 108.281 178.901 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -170.32 -117.41 0.42 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.48 1.113 . . . . 1.86 111.03 179.589 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 10.1 pt20 -157.08 148.82 22.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.764 . . . . 4.01 110.273 177.142 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 91.2 mt -107.37 113.03 26.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 2.21 109.308 178.259 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 20.4 mm-40 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 5.16 110.328 179.53 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 8.3 m120 . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.347 -0.612 . . . . 3.34 109.347 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -169.93 0.7 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.418 1.746 . . . . 2.17 110.977 177.419 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -172.09 154.41 3.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.12 . . . . 3.36 110.402 178.478 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 32.3 m -129.33 172.22 15.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.467 1.104 . . . . 2.36 109.307 178.178 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 27.6 p90 -131.75 135.87 47.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 3.68 111.04 175.479 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 9.4 m-85 -138.48 120.87 15.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 4.33 111.025 -177.883 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -104.52 123.76 48.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 2.36 109.264 -177.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 24.7 mm -97.78 140.34 18.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 2.52 109.344 -179.433 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -132.1 131.74 42.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.103 . . . . 1.97 109.298 179.475 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 10.8 t -105.92 107.64 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 2.13 109.277 177.539 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 45.41 85.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 3.13 109.307 -177.09 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.46 39.58 5.81 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.519 1.137 . . . . 1.27 111.0 172.525 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -147.21 120.26 4.87 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.561 0.801 . . . . 3.41 110.318 176.161 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 119.47 5.68 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.525 1.803 . . . . 1.04 111.02 -177.564 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 42.2 tp -85.08 -40.49 16.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 3.32 109.247 -176.342 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 153.5 -178.86 30.25 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.479 1.112 . . . . 0.88 111.043 179.545 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -112.44 144.02 42.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 0.765 . . . . 5.62 110.343 -176.702 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 77.9 t -102.93 -69.54 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 3.01 109.318 -174.622 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 76.05 133.27 0.05 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.464 1.102 . . . . 2.49 109.985 -178.591 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 42.5 m-85 -124.71 151.9 44.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 3.79 110.977 179.271 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . 0.549 ' O ' ' C ' ' A' ' 24' ' ' LEU . 83.6 mt-10 -76.08 -16.73 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 2.98 110.308 -176.611 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.549 ' C ' ' O ' ' A' ' 23' ' ' GLU . 20.1 mt 23.4 75.05 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 3.55 109.326 -170.666 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 15.2 m-85 -57.86 121.92 11.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 4.72 110.957 172.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -117.16 25.44 10.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 2.41 109.263 -178.092 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 25.7 t70 -89.13 -49.31 6.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 3.0 109.297 -177.726 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -93.33 -20.3 20.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.565 1.166 . . . . 4.71 109.261 -172.475 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 3.2 m -145.08 77.8 12.82 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 2.34 109.278 -178.193 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -41.54 0.63 Allowed 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.465 1.771 . . . . 2.28 111.026 -176.761 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.418 ' NZ ' ' OE1' ' A' ' 34' ' ' GLU . 0.0 OUTLIER -62.77 -43.76 97.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 5.81 109.258 -176.006 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 20.7 m -66.02 -44.77 83.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 1.88 110.349 -179.179 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.82 -34.54 78.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 1.83 109.303 -179.079 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . 0.418 ' OE1' ' NZ ' ' A' ' 31' ' ' LYS . 45.2 tt0 -47.69 -49.86 26.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 4.18 110.333 -177.82 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.0 m120 -51.44 -54.59 25.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.416 1.073 . . . . 3.72 109.25 -176.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . 0.433 ' CD2' ' CE2' ' A' ' 129' ' ' PHE . 61.0 m-85 -69.05 -37.44 78.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.464 1.102 . . . . 6.59 111.014 -173.845 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.63 -32.71 74.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 4.99 110.271 178.169 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.63 -49.26 26.91 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.5 1.125 . . . . 2.18 109.353 179.276 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 52.0 mt -52.32 -44.87 65.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 2.34 109.38 179.106 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 74.8 m -61.57 -20.66 63.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 3.14 110.018 -172.694 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 10.7 t -133.94 28.59 3.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 3.46 110.42 179.895 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -60.17 -70.56 0.97 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.441 1.088 . . . . 3.22 111.062 -169.566 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 64.03 -65.91 0.12 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.465 0.744 . . . . 7.73 110.312 -165.86 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.02 -9.75 59.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.432 1.083 . . . . 5.48 109.323 173.837 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . 0.655 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -131.74 22.63 4.31 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.49 1.119 . . . . 4.48 111.015 174.834 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.655 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 44.2 p90 44.24 -172.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 0.816 . . . . 4.44 111.051 179.729 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . -177.43 95.52 0.1 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.503 1.127 . . . . 3.44 111.053 -179.331 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . 0.509 ' C ' ' O ' ' A' ' 47' ' ' GLY . 53.5 m-85 30.28 80.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 0.783 . . . . 6.67 110.999 173.038 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -145.83 82.33 1.62 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.499 1.124 . . . . 3.27 109.278 178.719 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 144.87 -34.88 1.54 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.56 1.163 . . . . 2.96 111.062 179.516 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 64.5 p -99.03 177.53 5.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.558 0.799 . . . . 5.17 109.981 -179.23 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 1.2 t -144.41 -75.72 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 6.95 108.336 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 51.3 m-85 -159.47 142.58 14.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 9.05 111.005 -168.283 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . 0.408 ' CD2' ' N ' ' A' ' 54' ' ' HIS . 0.1 OUTLIER -92.39 -52.85 4.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 3.72 109.612 178.059 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 62.3 mtp180 -116.94 128.31 55.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 6.36 110.269 -178.776 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 5.2 mt -128.01 115.72 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.385 1.053 . . . . 1.94 109.334 168.047 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.409 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 17.0 mt -127.53 134.57 26.32 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.542 1.151 . . . . 2.21 109.306 -178.847 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . 0.409 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.1 Cg_endo -75.01 122.73 7.39 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.533 1.807 . . . . 0.9 111.011 -178.007 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 79.28 47.39 7.51 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.505 1.128 . . . . 0.93 111.017 176.168 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.542 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 5.2 t80 -157.9 -64.19 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 3.43 111.01 175.134 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.544 ' C ' ' SD ' ' A' ' 61' ' ' MET . 0.0 OUTLIER -178.85 -175.72 0.42 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 2.59 111.028 179.542 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 17.9 t -143.87 128.82 18.49 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.566 1.166 . . . . 3.47 108.319 167.631 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.36 148.06 50.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 6.84 110.282 -169.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -178.82 157.17 20.49 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.471 1.107 . . . . 2.81 110.934 178.727 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . 0.445 ' O ' ' C ' ' A' ' 66' ' ' ASP . . . -174.43 -51.94 0.05 OUTLIER Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.992 -0.843 . . . . 3.55 110.992 -177.762 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.445 ' C ' ' O ' ' A' ' 65' ' ' GLY . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.523 0.778 . . . . 5.24 109.322 -173.822 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.989 -0.374 . . . . 2.6 109.989 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 3.8 pt -69.37 -20.96 24.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 2.97 109.302 -173.864 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -96.67 -10.61 26.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 3.87 111.048 -178.693 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 145.83 -174.01 25.95 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.565 1.166 . . . . 2.65 111.014 179.522 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . 0.418 ' OE2' ' NZ ' ' A' ' 82' ' ' LYS . 27.0 tt0 -63.43 -35.31 80.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 0.789 . . . . 3.9 110.306 178.804 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.418 ' NZ ' ' OE2' ' A' ' 81' ' ' GLU . 12.1 mtmm -147.24 168.61 21.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 4.53 109.346 -176.287 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . 0.428 ' CZ ' ' OD1' ' A' ' 108' ' ' ASN . 46.1 p90 -166.71 170.29 12.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 4.4 110.985 170.596 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -64.58 177.35 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 3.71 110.309 -170.772 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 13.2 m-20 -108.26 142.47 38.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.578 1.174 . . . . 2.96 109.27 178.289 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 32.4 mm-40 -71.16 -68.05 0.47 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.407 1.067 . . . . 3.97 110.306 -178.791 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 13.5 p30 -169.05 -179.8 3.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 2.43 109.291 -178.873 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 98.7 m-85 -128.84 42.94 3.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 3.04 110.999 176.186 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 71.1 mt -63.56 -41.49 92.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 2.14 109.27 177.741 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mt -72.24 161.12 31.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.086 . . . . 3.59 109.38 176.074 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 22.8 mtpp -135.11 178.9 6.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 4.14 109.303 -175.292 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 5.5 m80 -96.14 82.54 3.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 3.71 109.587 174.367 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.7 p -62.02 -29.64 70.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 1.87 110.419 -175.738 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.56 -131.82 3.7 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.57 1.169 . . . . 0.58 110.972 179.224 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 137.53 21.9 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.51 1.794 . . . . 0.91 111.062 178.885 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 89.67 53.67 2.37 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.468 1.105 . . . . 1.04 111.002 177.85 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.0 mm -134.99 128.17 49.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 0.762 . . . . 2.13 109.3 -178.486 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 3.4 mm? -93.38 120.14 33.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 4.78 109.276 177.612 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 99' ' ' SER . . . . . 0.496 ' OG ' ' CZ ' ' A' ' 113' ' ' PHE . 98.3 p -137.14 159.39 42.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 2.95 110.068 -172.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 73.2 mtp -101.56 131.68 47.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.582 1.176 . . . . 1.96 110.982 -173.694 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -81.75 139.23 34.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 2.06 109.246 172.887 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -152.64 150.2 29.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 3.49 109.288 -174.948 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -106.34 17.36 23.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 2.25 109.295 -179.069 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 159.52 -179.88 34.81 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.568 1.168 . . . . 1.34 110.95 179.863 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 139.87 24.56 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 2.32 110.965 178.519 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 39.8 m-80 55.61 31.66 17.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 4.99 109.334 177.354 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.1 m -117.57 -1.53 11.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 3.18 110.372 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . 0.428 ' OD1' ' CZ ' ' A' ' 83' ' ' PHE . 13.9 p30 -68.81 154.56 41.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 4.85 109.297 -172.689 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -138.96 -65.38 0.04 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.53 1.144 . . . . 2.6 111.015 178.224 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 110' ' ' SER . . . . . 0.577 ' O ' ' C ' ' A' ' 111' ' ' GLN . 98.8 p -156.25 -106.23 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 0.744 . . . . 3.0 110.021 174.901 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.577 ' C ' ' O ' ' A' ' 110' ' ' SER . 6.1 pt20 22.75 81.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 4.66 110.305 179.451 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 23.0 p90 -79.51 169.73 17.6 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.533 1.146 . . . . 4.42 111.043 173.582 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.496 ' CZ ' ' OG ' ' A' ' 99' ' ' SER . 26.7 p90 -149.25 135.84 19.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 6.72 111.019 172.668 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.5 mt -88.83 125.24 41.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 2.14 109.233 -172.896 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 56.0 m -85.04 112.74 20.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 2.76 108.369 175.139 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -107.29 26.53 10.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 2.51 110.46 -178.64 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.02 172.83 3.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 2.17 109.322 178.77 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 22.7 ttpp -59.36 121.53 11.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 6.54 109.342 179.916 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.56 75.83 1.55 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 2.27 110.463 178.777 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.2 pm0 -80.79 -15.45 56.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 4.0 110.265 -171.525 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.3 p90 -90.3 1.25 56.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.82 108.066 -176.376 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 34.8 mt -119.67 10.9 11.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 1.81 109.357 173.612 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -75.32 -51.66 12.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 2.18 109.314 -175.211 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -103.5 59.14 0.51 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.481 1.113 . . . . 2.29 110.992 -176.455 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 64.1 tttm -162.87 -50.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.582 0.813 . . . . 6.07 109.25 -174.906 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 72.2 m-70 -102.58 151.84 21.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.547 1.155 . . . . 3.3 109.538 -174.437 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 78.4 t -90.47 127.15 43.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 1.91 109.291 -175.177 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 86.0 t -94.53 135.03 29.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 2.09 109.293 173.262 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.433 ' CE2' ' CD2' ' A' ' 36' ' ' PHE . 15.3 p90 -145.49 30.69 1.1 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 5.08 111.03 -173.457 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 155.28 -172.42 33.5 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.509 1.13 . . . . 0.96 110.982 171.287 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -154.63 155.43 34.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 0.772 . . . . 3.44 109.301 179.659 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 75.5 t -62.07 136.77 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 2.12 109.308 -178.684 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 3.2 ttmt -75.0 -85.13 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 5.27 109.284 -179.424 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 40.8 mt-10 -149.84 56.82 0.97 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 3.65 110.293 -177.763 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -157.3 34.34 0.55 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.527 1.142 . . . . 2.02 110.995 -179.539 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 21.5 ptm -75.42 -17.35 60.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 3.24 111.039 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 16.3 p-10 -68.05 -28.81 67.71 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.422 1.077 . . . . 3.44 109.268 177.372 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.4 mm -73.27 -36.22 48.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 2.02 109.309 177.534 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 80.3 t -68.54 -40.55 82.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 1.93 109.317 177.581 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 13.0 tm-20 -61.41 -45.41 94.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 3.51 110.357 177.043 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.97 -34.15 77.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 2.11 109.322 -179.729 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 30.6 ttp -71.27 -45.16 63.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 2.66 110.986 -178.736 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 5.2 pt-20 -75.62 -31.51 59.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 2.73 110.342 -171.722 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 31.9 ptt85 -78.76 -13.48 59.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 6.28 110.298 -178.894 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -84.52 -18.6 35.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 4.44 110.999 172.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -76.78 178.55 50.58 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.413 1.071 . . . . 1.83 110.971 176.16 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 87.7 p -165.73 174.31 9.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 0.731 . . . . 3.28 109.986 179.617 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 44.1 ptt85 -74.21 -3.48 30.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 8.57 110.314 -177.813 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -64.61 -23.07 67.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 5.03 109.25 179.459 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 114.67 64.12 0.41 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.474 1.109 . . . . 3.57 111.003 -179.383 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . 0.429 ' HG2' ' O ' ' A' ' 151' ' ' LYS . 0.0 OUTLIER 83.85 129.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 0.748 . . . . 6.67 109.337 169.399 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 57.8 p 44.96 -160.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.583 1.177 . . . . 3.1 110.361 170.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 95.5 p -156.48 29.29 0.33 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.472 1.108 . . . . 3.8 109.983 169.211 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 11.9 ttmm -164.22 -89.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 6.05 109.302 -178.05 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 2.8 tmtp? -171.07 116.7 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 5.08 109.264 -178.353 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 12.2 tt -113.2 136.92 48.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.516 1.135 . . . . 3.49 109.314 176.602 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -141.94 161.17 38.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 3.25 110.371 179.658 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 16.2 mt -92.85 125.47 45.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.565 1.165 . . . . 2.32 109.231 176.223 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -68.5 -51.92 37.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 1.93 109.263 177.353 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.1 p-10 -171.36 163.87 7.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 3.48 109.346 178.67 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.2 p -165.68 165.48 18.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.167 . . . . 2.41 108.305 -178.895 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 167.9 -164.94 38.37 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.509 1.13 . . . . 2.34 111.024 177.25 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -102.8 139.45 38.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 0.759 . . . . 3.73 110.32 -177.158 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 39.0 mt -88.99 60.78 5.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 2.4 109.304 175.204 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.16 . . . . 6.56 110.234 -176.569 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 30.3 m120 . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.243 -0.651 . . . . 3.43 109.243 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 152.76 41.6 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.529 1.805 . . . . 1.88 110.989 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 27.4 m -105.43 149.2 26.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 2.71 110.378 -178.494 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -129.4 150.1 34.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 3.53 109.378 178.596 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.9 p90 -127.97 141.98 51.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 3.28 111.021 177.251 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 25.1 m-85 -126.31 120.47 30.01 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.52 1.138 . . . . 5.15 110.982 179.406 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -85.3 121.56 28.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.547 1.154 . . . . 2.83 109.37 179.033 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 12.9 mm -100.61 126.64 54.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 2.65 109.282 -179.652 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -117.48 121.9 42.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 3.1 109.345 -177.902 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 17.7 t -102.54 106.98 20.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.505 1.128 . . . . 2.59 109.279 173.31 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 50.39 78.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 2.94 109.303 179.479 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.93 45.46 5.95 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.485 1.116 . . . . 2.91 110.996 176.665 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.1 tm-20 -154.09 116.28 2.58 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.53 0.782 . . . . 3.97 110.303 178.409 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.06 109.94 3.02 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.504 1.791 . . . . 2.29 110.967 -178.072 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 56.5 tp -73.31 -44.23 59.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 2.95 109.272 -177.575 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 169.55 -177.27 43.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 1.16 110.974 -179.763 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.8 mpp_? -109.61 140.81 42.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 0.741 . . . . 6.4 110.294 -178.701 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 18.3 t -111.22 125.64 68.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 2.07 109.303 174.245 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -104.49 140.14 38.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 2.89 109.975 -174.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 66.2 m-85 -132.07 147.23 52.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 3.14 110.995 176.336 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.8 pt-20 -99.47 141.63 32.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 3.0 110.367 169.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 9.4 tp -109.95 132.0 54.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.577 1.173 . . . . 4.62 109.292 -170.092 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 27.9 m-85 -95.53 72.64 3.18 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.465 1.103 . . . . 3.31 110.96 179.041 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -70.24 -21.75 62.96 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 2.21 109.323 179.906 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -94.55 39.23 1.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.536 1.147 . . . . 3.08 109.262 -179.509 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.1 tptm -162.26 -49.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 4.17 109.241 -179.121 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -136.81 82.31 32.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 1.91 109.34 175.312 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -30.88 6.78 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.555 1.819 . . . . 2.46 111.009 -178.35 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . 0.433 ' NZ ' ' OE1' ' A' ' 84' ' ' GLU . 67.2 tttt -63.73 -38.88 92.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 5.06 109.251 -179.397 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -75.51 -39.87 57.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 2.07 110.454 177.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.45 -44.51 94.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 2.28 109.282 -174.205 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -59.29 -44.07 92.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 3.83 110.362 -175.555 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 39.0 t30 -59.08 -47.62 84.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 3.61 109.34 177.593 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 30.6 t80 -62.79 -35.74 80.85 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 5.18 111.015 -177.657 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -77.58 -24.07 49.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.12 . . . . 4.83 110.324 179.603 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -72.35 -47.99 45.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.432 1.083 . . . . 1.93 109.301 175.602 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 25.7 mt -73.81 -2.73 24.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 2.43 109.29 -177.33 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 37.6 t -70.54 -63.63 1.05 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.515 1.134 . . . . 3.66 110.021 -179.366 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.535 ' HA ' ' CE1' ' A' ' 48' ' ' TYR . 6.3 t -158.58 40.25 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.427 1.079 . . . . 4.66 110.463 -165.669 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 152.55 60.48 0.01 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.466 1.104 . . . . 3.92 111.074 169.79 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . 0.504 ' O ' ' CD2' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -68.67 78.23 0.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 0.764 . . . . 10.23 110.304 169.166 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.407 ' NZ ' ' O ' ' A' ' 78' ' ' ILE . 29.8 mtmt 53.12 24.15 3.42 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.422 1.076 . . . . 4.35 109.264 -179.62 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 102.5 39.84 2.69 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.544 1.152 . . . . 5.09 110.998 172.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.504 ' CD2' ' O ' ' A' ' 43' ' ' GLU . 42.9 p90 -171.67 -173.2 1.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 0.796 . . . . 4.78 110.994 165.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.65 ' C ' ' CD1' ' A' ' 48' ' ' TYR . . . 113.64 173.14 18.39 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.48 1.112 . . . . 3.15 111.025 177.731 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . 0.65 ' CD1' ' C ' ' A' ' 47' ' ' GLY . 53.1 p90 41.74 34.95 0.45 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 0.808 . . . . 12.77 111.001 169.358 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 7.7 tppt? -166.22 77.49 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 3.55 109.324 -178.033 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 169.95 55.16 0.04 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.458 1.099 . . . . 3.03 111.025 178.338 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 18.2 m 62.59 179.59 0.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.462 0.742 . . . . 6.14 109.996 179.737 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . 0.432 ' O ' ' SG ' ' A' ' 52' ' ' CYS . 14.6 p -158.5 44.54 0.29 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 7.33 108.272 173.473 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 32.4 m-85 -72.08 148.28 45.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 9.27 110.99 177.193 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -169.43 -75.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.113 . . . . 4.04 109.599 168.726 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 8.1 ttm-85 179.65 136.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 5.48 110.298 -175.557 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 5.1 mt -129.79 139.49 51.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 2.5 109.278 175.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 28.8 mt -128.17 131.84 24.01 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 1.76 109.314 176.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 104.09 1.84 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.517 1.798 . . . . 1.12 110.977 177.793 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 100.97 47.04 1.65 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.51 1.131 . . . . 0.93 110.958 179.464 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.521 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.4 t80 -160.45 -66.21 0.07 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.421 0.718 . . . . 3.09 110.989 176.898 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.521 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -172.51 165.75 5.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.603 1.189 . . . . 2.29 110.984 -172.247 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 8.8 m -123.67 159.42 29.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 2.78 108.296 166.413 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -166.72 164.04 16.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 7.39 110.306 -178.503 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -146.47 -73.59 0.02 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.49 1.119 . . . . 3.0 110.985 162.864 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 74.06 -76.4 1.06 Allowed Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.0 -0.84 . . . . 3.6 111.0 161.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 6.0 t0 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.512 0.772 . . . . 5.44 109.308 -171.666 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 17.6 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.033 -0.358 . . . . 3.92 110.033 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . 0.407 ' O ' ' NZ ' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -53.56 -36.47 28.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 3.61 109.251 175.164 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -87.13 -7.7 57.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 4.22 111.066 -174.015 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 150.47 -113.08 0.57 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.467 1.104 . . . . 2.8 110.984 -178.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 38.9 tt0 -109.18 -36.44 6.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 0.754 . . . . 3.22 110.286 177.279 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 31.9 mttt -134.13 169.31 17.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 4.8 109.33 -177.688 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -165.68 150.63 8.7 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.549 1.156 . . . . 4.06 111.045 -177.783 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.433 ' OE1' ' NZ ' ' A' ' 31' ' ' LYS . 14.5 mt-10 -61.57 163.37 7.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 3.22 110.287 -169.471 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -81.94 -8.69 59.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 4.22 109.272 177.391 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 77.01 -67.49 0.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 3.6 110.28 176.784 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 17.4 p30 -179.96 -179.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 2.48 109.294 178.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . 0.554 ' CD1' ' O ' ' A' ' 124' ' ' GLY . 22.5 m-85 -131.79 42.57 3.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.376 1.047 . . . . 4.07 111.06 177.695 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 59.5 mt -59.7 -39.87 80.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 2.24 109.325 177.409 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.6 mp -87.9 163.82 16.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 3.17 109.29 -179.158 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 49.8 mtpt -130.79 175.83 8.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.158 . . . . 3.63 109.305 -176.045 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 38.9 m80 -90.7 91.8 8.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 3.85 109.588 173.576 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 47.6 p -67.15 -18.61 65.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 2.66 110.372 -179.298 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 143.56 -142.47 11.3 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.589 1.181 . . . . 0.97 110.957 179.735 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 140.35 25.49 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.446 1.761 . . . . 0.91 111.026 -179.432 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 95.5 30.53 8.06 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.523 1.139 . . . . 0.76 110.973 174.671 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -116.02 138.32 46.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.54 0.788 . . . . 3.21 109.31 179.331 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.1 tp -92.76 100.97 13.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 3.01 109.327 -178.42 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.4 p -108.94 176.33 5.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.09 . . . . 3.14 110.034 179.046 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 3.5 ppp? -137.74 142.3 40.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 3.39 110.977 176.253 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . 0.451 ' HA ' ' CD2' ' A' ' 126' ' ' HIS . . . -96.12 177.5 5.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 1.84 109.323 -174.733 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 19.8 p30 178.47 168.88 0.84 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 3.12 109.286 176.184 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -108.37 47.07 0.92 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.433 1.083 . . . . 2.1 109.269 176.259 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 127.19 179.61 15.89 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.456 1.098 . . . . 1.36 110.96 -178.153 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 127.91 11.06 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.448 1.762 . . . . 2.0 111.018 -178.752 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 56.0 t-20 58.92 48.19 11.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 5.21 109.244 176.665 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 61.4 m -118.24 -31.35 5.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 3.1 110.392 -176.391 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -133.63 140.8 47.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 9.63 109.296 -178.129 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -153.52 33.28 0.76 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.385 1.053 . . . . 3.31 110.988 -175.73 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 8.4 t -152.61 47.68 0.73 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.464 0.744 . . . . 3.74 110.055 -179.622 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -156.33 163.38 39.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 5.64 110.217 -179.048 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 4.1 p90 -156.57 143.4 18.65 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 4.35 111.001 173.218 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.419 ' CE1' ' HB2' ' A' ' 101' ' ' ALA . 17.6 m-85 -130.91 112.87 13.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 6.75 110.981 -173.833 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 13.2 mt -79.69 97.02 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 2.05 109.287 -172.915 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 42.0 t -63.21 122.71 16.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.415 1.072 . . . . 3.13 108.244 178.903 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 40.3 m -124.22 47.21 2.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 2.16 110.406 -177.842 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . 179.14 179.34 0.43 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 1.74 109.311 175.826 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 26.5 tttt -79.92 94.63 5.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 5.09 109.304 179.724 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 69.6 p -109.23 78.24 1.12 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 2.02 110.307 179.107 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -82.4 -7.65 59.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.415 1.072 . . . . 3.73 110.258 -175.564 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.9 p90 -94.96 0.98 55.16 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.15 . . . . 0.88 108.006 -178.798 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 57.2 mt -126.56 19.35 7.37 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 2.73 109.374 176.401 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 52.0 t0 -74.02 135.95 43.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 1.99 109.263 -176.176 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . 0.554 ' O ' ' CD1' ' A' ' 88' ' ' PHE . . . 80.88 -60.14 4.67 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 4.82 110.998 177.438 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . 0.412 ' C ' ' O ' ' A' ' 124' ' ' GLY . 0.4 OUTLIER -43.79 -47.4 8.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.764 . . . . 7.96 109.248 -168.033 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.451 ' CD2' ' HA ' ' A' ' 101' ' ' ALA . 7.2 m170 -104.44 27.23 8.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 4.67 109.666 -162.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 14.1 t 64.66 153.49 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 2.86 109.353 169.209 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 91.6 t -143.3 121.82 7.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.148 . . . . 1.98 109.287 160.563 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 23.1 p90 -141.02 30.54 1.81 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 4.66 111.01 -171.295 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 176.9 168.54 36.97 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.132 . . . . 0.79 111.0 176.508 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 35.4 ttpt -145.0 143.4 30.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 0.739 . . . . 4.09 109.246 -179.367 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 54.8 t -69.26 126.74 29.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.51 1.131 . . . . 2.3 109.297 -179.709 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 13.9 tttp -113.13 81.34 1.48 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 5.15 109.248 -176.855 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 67.62 60.03 0.47 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 3.02 110.333 178.328 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -152.6 26.84 0.85 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.465 1.103 . . . . 2.16 111.018 177.293 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -77.59 -27.38 51.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 0.772 . . . . 2.24 111.019 -175.476 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 13.1 p-10 -67.11 -39.57 86.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 3.94 109.25 -175.811 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 43.7 mm -73.61 -36.68 47.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 2.35 109.328 -179.143 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 40.0 t -65.18 -42.19 93.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 2.25 109.298 178.717 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -69.48 -36.75 76.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 3.28 110.245 -179.182 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.27 -55.6 31.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.16 . . . . 1.76 109.323 -178.349 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 18.2 ptp -70.34 -19.58 63.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 3.12 110.971 -175.881 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 9.7 tt0 -72.38 -46.18 56.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.597 1.185 . . . . 2.51 110.299 175.43 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 68.7 ttt-85 -65.94 -25.53 67.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 7.14 110.242 -178.734 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 9.1 m-85 -85.04 3.97 36.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 3.89 111.055 -178.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -71.34 -149.73 0.72 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.512 1.133 . . . . 1.57 111.018 177.574 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 147' ' ' SER . . . . . 0.678 ' O ' ' CB ' ' A' ' 148' ' ' ARG . 2.3 m -172.89 -33.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 0.739 . . . . 3.3 109.971 -177.332 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . 0.678 ' CB ' ' O ' ' A' ' 147' ' ' SER . 30.7 ttm180 108.2 -32.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.092 . . . . 10.23 110.299 168.795 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -67.33 -22.91 65.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 3.84 109.323 178.041 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 119.88 50.8 0.28 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.517 1.135 . . . . 2.72 111.024 178.714 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 4.9 mtpp -154.14 154.45 33.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.418 0.717 . . . . 6.68 109.279 175.522 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 152' ' ' THR . . . . . 0.591 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.5 OUTLIER -150.25 132.77 15.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.121 . . . . 5.22 110.408 -178.332 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 153' ' ' SER . . . . . 0.591 ' C ' ' O ' ' A' ' 152' ' ' THR . 10.0 p 21.43 64.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 6.86 110.017 176.398 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 37.2 tttm 72.06 -79.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 8.76 109.284 172.297 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 55.5 mttt -147.3 140.09 24.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 6.18 109.319 -174.665 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 25.9 mm -120.62 128.98 76.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 3.15 109.288 179.044 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 1.3 p -147.64 145.52 28.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 3.69 110.442 -178.65 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 24.2 mt -74.85 137.79 22.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.441 1.088 . . . . 2.62 109.284 170.238 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -92.24 -56.32 3.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 2.37 109.251 174.135 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -159.97 160.98 34.02 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 4.15 109.264 -179.275 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 4.7 m -139.91 160.22 40.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 3.46 108.271 175.911 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -161.51 150.82 20.76 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.457 1.098 . . . . 1.83 111.014 -179.235 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 42.3 tt0 -100.71 129.7 46.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.765 . . . . 5.32 110.327 178.766 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 10.7 mt -84.7 78.78 9.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 2.07 109.287 -179.084 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 42.6 mm-40 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 5.71 110.333 179.232 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 79.1 m-20 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.262 -0.644 . . . . 2.88 109.262 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 147.13 33.58 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.462 1.77 . . . . 2.44 111.057 -178.881 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 56.2 m -99.98 154.66 18.21 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.537 1.148 . . . . 2.01 110.39 -173.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.9 m -118.27 164.28 14.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 2.28 109.311 177.524 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 35.9 p90 -132.07 152.93 50.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 3.46 111.015 177.685 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.505 ' C ' ' CD1' ' A' ' 8' ' ' PHE . 0.3 OUTLIER -151.43 114.31 4.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 7.39 111.015 -174.658 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -91.79 133.48 35.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 2.55 109.309 -174.766 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.44 HD13 ' CE1' ' A' ' 8' ' ' PHE . 1.7 mp -98.28 142.86 13.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 3.03 109.246 -178.104 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -141.2 108.47 5.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 1.84 109.336 174.401 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 57.3 t -99.05 101.27 11.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.99 109.261 -178.458 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 43.68 83.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 3.13 109.295 -176.785 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 46.48 37.77 8.8 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.444 1.09 . . . . 1.76 111.015 173.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -147.47 100.99 3.77 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.582 0.813 . . . . 3.04 110.316 176.295 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 115.04 4.17 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.442 1.759 . . . . 1.35 111.004 179.827 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -74.38 -39.62 62.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 3.28 109.282 178.472 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 148.58 -163.1 28.98 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.532 1.145 . . . . 1.05 110.953 178.903 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 19.5 ttm-85 -109.48 143.62 38.85 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 0.771 . . . . 5.18 110.253 -171.331 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 26.4 t -126.35 143.25 40.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 2.01 109.312 174.223 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 55.9 p -126.05 153.21 44.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.15 . . . . 2.36 110.039 -178.645 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 46.7 m-85 -138.0 133.35 33.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 2.81 110.991 -177.62 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -78.32 141.38 38.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 2.88 110.327 173.52 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -116.18 112.15 21.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 3.29 109.329 -179.012 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.5 m-85 -78.26 70.97 4.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 3.8 111.024 -179.233 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.93 -20.02 58.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 1.99 109.305 -176.627 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 33.2 t0 -93.37 43.42 1.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 3.55 109.307 -174.311 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 ptmt -177.9 -37.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 4.11 109.259 176.168 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.6 m -131.08 82.18 64.34 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 1.92 109.239 172.644 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 177.81 8.1 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.506 1.793 . . . . 3.29 110.982 163.621 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? 76.3 -62.0 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 4.83 109.242 -179.196 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 8.6 m -64.2 -48.38 76.12 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.481 1.113 . . . . 1.75 110.423 175.138 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.41 -41.0 93.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 1.84 109.302 175.811 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 24.4 tp10 -60.4 -48.47 81.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 3.86 110.336 -176.152 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 48.5 t30 -51.15 -58.57 5.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 3.95 109.333 -177.813 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -62.08 -43.97 97.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 4.33 110.94 -176.862 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.0 tpp180 -51.04 -45.68 61.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 6.08 110.301 176.364 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -70.55 -45.53 65.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 1.99 109.31 -173.649 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 59.6 mt -64.6 -32.71 74.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 2.31 109.352 -177.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 57.7 m -65.04 -65.93 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 3.88 109.956 -179.543 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 13.4 t -69.32 -18.41 63.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.175 . . . . 3.24 110.447 -175.288 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 69.4 24.88 75.93 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.46 1.1 . . . . 3.09 110.961 170.214 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 10.3 mm-40 -75.76 -16.87 60.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 0.791 . . . . 5.64 110.306 177.084 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.3 -14.96 56.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 4.92 109.297 -179.472 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 127.28 -23.75 5.43 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 3.91 110.976 172.639 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 5.3 p90 -152.7 175.91 12.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 0.765 . . . . 3.94 110.989 -174.134 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 108.29 131.68 6.52 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.535 1.147 . . . . 2.95 111.018 179.059 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 53.37 35.55 20.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 0.781 . . . . 7.82 110.947 168.82 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -155.88 48.91 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 3.17 109.279 178.16 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -159.9 61.03 0.3 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.548 1.155 . . . . 2.64 111.018 179.881 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.4 m 66.6 -175.13 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 0.783 . . . . 6.27 109.968 -178.613 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 39.6 t -137.63 122.84 19.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 5.78 108.306 178.752 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 83.1 t80 -173.98 124.01 0.34 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 11.26 111.002 177.77 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 15.2 t-160 -163.98 -69.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 3.61 109.588 176.747 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 29.9 ttt85 -175.01 130.77 0.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 5.45 110.262 -178.256 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 12.5 mt -133.17 127.87 55.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 2.23 109.329 179.413 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.408 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 76.1 mt -128.35 128.92 23.63 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 2.26 109.291 176.186 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . 0.408 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.4 Cg_endo -75.04 126.57 10.03 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.478 1.778 . . . . 1.03 110.998 -178.519 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.42 42.74 40.34 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.543 1.152 . . . . 0.89 110.969 177.487 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.413 ' CD2' ' HG2' ' A' ' 61' ' ' MET . 2.8 t80 -161.12 -63.85 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 0.725 . . . . 3.59 111.028 174.768 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.413 ' HG2' ' CD2' ' A' ' 60' ' ' PHE . 0.4 OUTLIER -163.45 147.06 10.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.551 1.157 . . . . 2.66 111.069 -175.86 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 71.0 m -143.48 148.46 36.09 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 3.39 108.335 177.473 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . 0.605 ' CG ' ' HA ' ' A' ' 113' ' ' PHE . 0.1 OUTLIER -169.32 -149.8 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 7.72 110.256 -176.177 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . 0.403 ' N ' ' OE1' ' A' ' 63' ' ' GLN . . . 112.78 108.45 2.92 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.502 1.126 . . . . 4.15 110.976 -175.856 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . 0.414 ' O ' ' C ' ' A' ' 66' ' ' ASP . . . 154.69 -163.28 31.18 Favored Glycine 0 CA--C 1.531 1.067 0 N-CA-C 111.003 -0.839 . . . . 4.46 111.003 178.878 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.414 ' C ' ' O ' ' A' ' 65' ' ' GLY . 1.1 p-10 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.501 0.765 . . . . 8.01 109.285 179.181 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' SER . . . . . 0.661 ' O ' ' N ' ' A' ' 79' ' ' TYR . 44.0 t . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.034 -0.358 . . . . 3.96 110.034 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . 0.45 ' C ' ' O ' ' A' ' 77' ' ' SER . 0.5 OUTLIER 38.24 -87.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 3.48 109.27 176.152 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . 0.661 ' N ' ' O ' ' A' ' 77' ' ' SER . 72.4 m-85 -65.62 -11.94 48.93 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 5.64 111.017 -165.355 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.67 -177.44 47.45 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.514 1.134 . . . . 2.82 110.974 178.003 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 36.2 mt-10 -71.04 -34.66 71.47 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.504 0.767 . . . . 3.36 110.278 178.679 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 39.6 mttp -143.12 163.51 32.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 4.72 109.289 -173.774 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 15.0 p90 -168.32 165.65 12.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 3.74 111.007 173.172 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -72.51 156.78 38.66 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.45 1.094 . . . . 6.56 110.323 -172.276 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 8.9 p-10 -73.18 160.9 31.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.173 . . . . 4.33 109.308 177.457 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -86.51 -63.56 1.29 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 4.04 110.306 -179.43 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -176.8 158.4 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 2.73 109.249 179.584 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 52.8 m-85 -102.0 46.98 0.91 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.409 1.068 . . . . 3.33 111.001 179.292 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 67.8 mt -63.33 -29.77 48.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.14 . . . . 2.2 109.301 174.633 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -82.99 170.72 14.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 3.36 109.295 -179.547 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 15.2 mtpp -140.07 178.77 7.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 3.51 109.268 179.293 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . 0.566 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 10.7 m170 -110.6 88.01 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 3.76 109.633 -179.574 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.1 p -66.85 -43.92 82.38 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.466 1.104 . . . . 2.28 110.429 -177.881 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 169.64 -138.58 5.12 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.422 1.076 . . . . 0.68 111.031 -179.125 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 157.75 42.62 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.54 1.811 . . . . 0.84 110.971 -179.372 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 77.16 31.6 51.76 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.394 1.059 . . . . 0.8 110.967 178.442 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 5.7 mm -121.57 125.74 73.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 0.771 . . . . 1.81 109.329 -177.864 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 14.6 tp -82.39 92.34 6.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.426 1.079 . . . . 2.72 109.239 -175.775 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 57.0 m -103.4 161.77 13.57 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 3.35 109.969 -178.511 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -110.56 -177.59 3.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 2.42 111.06 -174.518 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -144.84 165.99 26.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 2.15 109.356 -178.51 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -164.4 148.27 9.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 4.76 109.288 -179.175 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -104.05 34.86 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 2.45 109.273 179.305 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 147.73 -170.56 28.43 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.567 1.167 . . . . 2.07 110.976 -178.861 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 124.0 8.32 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.503 1.791 . . . . 2.91 110.998 178.298 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 6.2 m120 59.45 46.21 12.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 5.26 109.313 171.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 24.6 p -109.23 -4.73 16.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 3.72 110.337 173.186 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 10.8 m120 -60.61 129.63 42.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 5.59 109.283 -172.444 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -126.5 -79.12 0.3 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.521 1.138 . . . . 3.31 111.06 172.551 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 110' ' ' SER . . . . . 0.538 ' O ' ' C ' ' A' ' 111' ' ' GLN . 82.8 p -121.52 -93.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 0.749 . . . . 3.57 109.978 167.204 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.538 ' C ' ' O ' ' A' ' 110' ' ' SER . 22.5 mp0 30.75 78.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 5.23 110.31 168.876 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . 0.406 ' O ' ' HG3' ' A' ' 63' ' ' GLN . 1.3 p90 -106.45 -176.32 3.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 5.17 111.005 166.182 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.605 ' HA ' ' CG ' ' A' ' 63' ' ' GLN . 97.0 m-85 -156.77 27.82 0.32 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 6.94 111.036 177.531 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 1.2 mt 42.04 -144.86 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 3.26 109.294 -176.365 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -167.33 128.68 1.56 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.579 1.175 . . . . 2.27 108.32 174.345 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 26.9 m -114.64 22.31 13.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 2.36 110.385 179.082 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -170.17 177.72 4.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 1.79 109.376 178.36 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 30.7 tttp -80.9 136.21 36.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 4.83 109.294 178.352 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 22.3 p -134.98 89.18 2.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 2.15 110.448 -179.836 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 78.7 mt-10 -82.25 -17.04 47.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 3.59 110.306 -173.697 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 30.0 p90 -91.94 -11.01 37.4 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.977 -1.12 . . . . 1.28 107.977 -176.064 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 51.9 mt -103.79 -14.66 15.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.167 . . . . 2.18 109.285 173.698 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . 0.566 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 16.2 t70 -56.13 -50.45 71.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.588 1.18 . . . . 2.29 109.326 -175.124 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -101.15 67.31 0.46 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 2.67 111.061 179.241 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.47 -51.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 7.15 109.3 -176.4 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 29.8 m170 -104.18 167.88 9.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 4.65 109.551 -171.779 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 53.4 t -101.66 145.96 10.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 1.91 109.308 -173.116 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 13.9 t -127.12 132.56 69.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 1.75 109.324 171.444 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 14.4 p90 -150.08 30.6 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 4.59 110.958 -170.785 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -177.34 176.12 47.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.58 1.175 . . . . 0.79 111.015 175.699 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 2.5 ttpm? -154.7 141.14 18.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 0.762 . . . . 3.77 109.332 -178.717 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 97.4 t -71.06 124.42 27.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 1.53 109.31 -179.779 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 37.7 tttt -103.93 71.76 1.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 4.42 109.33 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 69.27 159.0 0.17 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 3.26 110.27 -176.184 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 106.58 0.63 37.18 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 1.28 111.029 -176.855 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.3 mtp -56.55 -28.12 59.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 2.19 111.051 -179.745 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 69.4 m-80 -64.26 -37.48 87.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 4.53 109.291 -178.437 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.9 mp -72.11 -33.38 46.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 2.35 109.25 -179.644 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 73.0 t -69.83 -36.64 70.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 2.1 109.341 175.327 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -69.76 -26.32 64.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.092 . . . . 3.98 110.326 -179.366 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -72.96 -41.19 64.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 2.38 109.324 173.709 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 26.3 ttp -64.2 -46.12 85.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.586 1.179 . . . . 2.32 111.023 -177.665 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.28 -21.73 65.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 4.53 110.247 -175.474 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 2.5 tpp180 -67.02 -27.09 67.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 6.45 110.271 -176.659 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 28.2 m-85 -85.98 -6.48 59.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 4.48 110.976 -177.349 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -76.0 -164.0 15.68 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.521 1.138 . . . . 1.46 110.953 178.694 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 14.5 t -153.72 -78.64 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.767 . . . . 4.07 110.017 179.231 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 8.2 ptm180 -179.96 -38.06 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.535 1.147 . . . . 8.88 110.261 -179.268 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 24.6 p-10 -60.12 -26.63 66.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 3.24 109.317 176.745 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 104.97 25.54 6.74 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.491 1.119 . . . . 2.63 110.983 177.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 36.6 ttpt -132.3 140.49 48.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 7.52 109.33 177.067 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 24.2 p -83.38 159.43 21.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 3.0 110.386 -177.578 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 3.2 t -80.34 -11.74 59.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 4.2 110.045 174.143 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 66.5 mttt -125.11 -147.38 0.37 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 6.14 109.265 176.335 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -134.2 117.97 17.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 5.27 109.34 -176.364 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 14.8 mm -89.02 146.75 5.79 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.621 1.201 . . . . 2.49 109.315 176.463 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -155.07 138.93 16.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 2.37 110.434 175.271 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 3.3 mt -83.98 110.69 18.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 2.14 109.332 175.367 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.69 -63.68 1.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 1.73 109.302 179.404 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 44.6 m-20 -162.97 170.28 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 3.36 109.241 -177.881 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.7 p -163.18 177.09 9.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.383 1.052 . . . . 2.69 108.332 -178.417 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 168.19 -169.48 41.49 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.514 1.134 . . . . 1.45 110.95 175.058 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 21.3 tt0 -102.72 137.17 41.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 0.785 . . . . 3.17 110.338 -178.326 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 34.7 mt -79.68 72.64 6.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.422 1.077 . . . . 2.28 109.343 177.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 6.92 110.335 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.331 -0.618 . . . . 2.76 109.331 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 147.33 33.45 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.456 1.766 . . . . 1.72 110.935 -178.443 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 61.9 m -115.85 143.48 45.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.101 . . . . 2.33 110.384 -175.559 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 18.4 m -136.03 172.12 16.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 2.17 109.325 179.134 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 27.3 p90 -152.18 150.14 29.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.418 1.074 . . . . 3.26 111.07 175.073 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 53.4 m-85 -133.39 122.94 24.48 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.478 1.112 . . . . 4.53 111.026 174.841 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -79.86 124.21 28.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 2.22 109.246 179.744 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 17.5 mm -101.58 133.47 44.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 2.41 109.309 -175.705 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -125.25 123.19 38.97 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.522 1.139 . . . . 2.0 109.313 -179.647 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 95.1 t -104.43 99.7 8.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.563 1.164 . . . . 2.25 109.296 178.062 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 49.42 82.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 2.48 109.32 -178.696 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 46.04 44.88 14.44 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.427 1.08 . . . . 1.51 111.073 175.612 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 30.6 tt0 -154.54 104.67 2.36 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.449 0.735 . . . . 4.12 110.358 177.284 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 113.73 3.86 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.499 1.789 . . . . 1.25 111.019 -179.086 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -70.02 -44.0 70.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.569 1.168 . . . . 3.08 109.296 179.146 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 148.28 -176.7 26.97 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.405 1.065 . . . . 1.1 111.029 179.575 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -93.82 127.99 39.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 5.76 110.254 179.849 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 37.3 t -79.21 -55.04 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.409 1.068 . . . . 3.36 109.292 -178.751 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 77.4 122.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 2.75 109.995 177.456 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 16.0 m-85 -128.84 163.26 25.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 3.03 110.98 178.823 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -125.8 133.01 52.16 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 2.05 110.224 175.774 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 47.3 mt -100.22 141.84 32.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 3.1 109.363 -174.671 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 43.5 m-85 -96.5 74.4 2.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.579 1.175 . . . . 3.1 111.005 176.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -83.82 1.47 42.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 1.98 109.29 -173.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 44.4 t0 -90.64 40.76 1.03 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 2.31 109.363 -178.45 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.79 -36.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 4.58 109.275 -178.772 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.507 HG13 ' CZ ' ' A' ' 129' ' ' PHE . 18.9 m -126.61 72.1 73.56 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 2.44 109.235 177.597 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -12.83 21.65 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.479 1.778 . . . . 2.5 111.027 -177.66 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 67.6 mttt -78.89 -58.6 3.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 5.78 109.384 -178.424 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 86.5 m -72.67 -31.76 65.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.416 1.073 . . . . 2.0 110.43 -174.125 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.21 -36.54 82.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 2.07 109.329 178.004 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.8 tp10 -68.79 -32.44 72.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 3.76 110.3 178.128 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 30.4 m-80 -77.59 51.94 0.94 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 4.27 109.322 173.262 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -173.45 -52.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 4.09 110.987 -176.205 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 8.3 tmm_? -61.65 -39.47 91.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.593 1.183 . . . . 6.76 110.275 175.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.43 -36.37 83.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 1.84 109.315 -178.193 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 96.9 mt -75.36 -33.15 61.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 2.58 109.279 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 14.7 m -75.19 -24.6 57.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 3.08 109.994 -179.318 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 90.8 m -99.13 -67.26 0.86 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.428 1.08 . . . . 4.47 110.443 -177.91 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.2 -11.91 24.2 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.59 1.181 . . . . 3.34 111.057 -177.796 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 8.7 tp10 -71.45 73.05 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 0.777 . . . . 6.76 110.282 177.893 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -176.25 -39.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 4.57 109.353 -172.625 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 171.45 -42.3 0.18 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.44 1.087 . . . . 4.83 111.019 -178.749 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 7.3 p90 -168.78 173.0 7.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 5.38 110.986 -174.118 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -125.17 -156.92 9.5 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.465 1.103 . . . . 3.21 110.968 -177.452 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -98.98 9.9 42.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 0.767 . . . . 7.23 110.962 -178.467 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.2 80.03 2.32 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 6.25 109.32 -179.837 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 153.65 50.12 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.521 1.138 . . . . 4.18 111.02 176.23 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 40.2 m -162.21 165.28 27.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 0.781 . . . . 5.75 110.094 -178.079 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 22.3 p -147.5 152.93 38.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 4.34 108.27 178.516 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -70.63 171.27 10.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 8.67 110.985 -178.096 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 4.8 p80 -157.58 38.41 0.28 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.414 1.071 . . . . 3.93 109.581 -178.036 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -172.8 93.62 0.11 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 5.67 110.272 179.713 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 10.2 mt -133.04 120.07 39.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 2.05 109.271 178.301 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 46.8 mt -136.48 131.95 18.6 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 2.19 109.282 179.218 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 133.53 16.6 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.448 1.762 . . . . 1.3 110.948 -179.329 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 72.76 37.57 57.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.568 1.168 . . . . 1.21 110.97 178.656 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.427 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 2.6 t80 -156.69 -68.68 0.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 3.29 110.995 175.716 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.427 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.48 173.41 5.58 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.618 1.199 . . . . 2.87 111.008 -175.283 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . 0.663 ' O ' ' CB ' ' A' ' 63' ' ' GLN . 0.5 OUTLIER -160.0 126.87 4.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 3.16 108.321 -175.179 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . 0.663 ' CB ' ' O ' ' A' ' 62' ' ' CYS . 11.9 tt0 119.79 162.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.451 1.094 . . . . 9.13 110.253 155.773 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 168.24 -132.23 2.52 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.508 1.13 . . . . 3.73 110.968 -171.872 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 95.15 -113.39 4.6 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.035 -0.826 . . . . 4.02 111.035 167.546 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.9 t70 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.548 0.793 . . . . 6.87 109.301 -175.242 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' SER . . . . . 0.533 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 18.0 t . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.083 -0.34 . . . . 2.89 110.083 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . 0.533 ' N ' ' OG ' ' A' ' 77' ' ' SER . 4.1 pt -95.38 -18.51 6.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 2.76 109.3 -175.757 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 37.2 m-85 -109.61 -0.44 18.67 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.436 1.085 . . . . 4.56 110.991 -179.269 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 163.08 -140.21 6.36 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.127 . . . . 3.07 110.994 -179.619 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.1 mt-10 -99.97 -30.12 12.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 0.781 . . . . 4.45 110.363 172.639 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 73.0 mttt -142.8 169.82 16.85 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.487 1.117 . . . . 5.66 109.299 -178.441 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 36.0 p90 -164.56 168.51 18.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 5.55 110.946 173.127 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -68.74 165.7 19.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 3.92 110.337 -171.858 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 44.8 m-20 -91.76 168.6 11.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 3.13 109.257 177.908 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -97.66 -58.51 1.98 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.521 1.138 . . . . 3.81 110.268 179.045 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 15.9 p30 178.21 -178.34 0.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 2.58 109.263 -176.036 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 92.1 m-85 -126.42 47.15 2.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.42 1.075 . . . . 3.38 111.002 172.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 60.7 mt -68.41 -22.66 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.599 1.187 . . . . 2.04 109.301 -179.204 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -92.14 175.29 6.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 3.74 109.327 -177.363 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 40.2 mtmt -144.03 179.98 6.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.086 . . . . 3.75 109.346 -178.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 29.4 m80 -100.3 89.26 3.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 4.09 109.591 174.103 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 21.6 p -74.81 -18.76 60.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 2.27 110.385 -172.937 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 149.54 -148.73 20.35 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.506 1.129 . . . . 0.7 110.965 179.751 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 150.34 38.13 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.539 1.81 . . . . 0.66 111.032 -178.008 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.37 11.42 58.39 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.462 1.101 . . . . 0.98 111.026 178.824 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.6 mm -96.15 135.95 28.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 0.766 . . . . 1.8 109.255 -177.015 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 4.8 tt -100.77 112.37 24.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 2.73 109.285 179.133 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 66.3 m -121.71 154.27 37.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 2.87 110.043 -177.089 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 88.2 mtp -111.12 133.56 53.39 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.566 1.166 . . . . 2.82 111.017 -177.62 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -78.74 160.05 27.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 1.88 109.309 177.68 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -166.69 133.05 2.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.367 1.042 . . . . 3.65 109.296 -174.903 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -93.75 56.9 2.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 2.0 109.286 177.66 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 113.7 179.54 19.11 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.524 1.14 . . . . 1.25 110.979 -179.861 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 141.77 27.02 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.435 1.755 . . . . 1.81 111.004 -177.755 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 80.1 m-20 53.06 34.07 16.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 3.78 109.252 175.699 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 107' ' ' THR . . . . . 0.466 ' O ' ' CG2' ' A' ' 107' ' ' THR . 1.0 OUTLIER -123.62 3.37 8.95 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 3.08 110.425 177.817 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 5.1 p30 -57.61 136.95 56.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.427 1.079 . . . . 4.65 109.337 -174.154 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -97.54 -64.47 0.89 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.477 1.11 . . . . 2.67 110.979 -179.738 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 110' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 111' ' ' GLN . 1.8 t 171.44 -35.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 0.795 . . . . 3.88 110.006 -176.928 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.432 ' C ' ' O ' ' A' ' 110' ' ' SER . 10.7 mp0 -35.55 124.25 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 4.6 110.264 179.127 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 1.5 p90 -119.72 142.32 48.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 3.84 110.983 171.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.58 ' O ' ' CG ' ' A' ' 113' ' ' PHE . 22.5 p90 -135.54 99.67 4.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 6.23 110.984 -173.389 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . 0.57 ' N ' ' O ' ' A' ' 62' ' ' CYS . 5.4 mt -47.66 129.32 3.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 2.47 109.333 -176.372 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 87.5 m -92.31 119.99 32.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 2.64 108.338 173.449 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 28.6 m -111.76 36.8 3.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 2.71 110.44 -179.184 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.27 172.01 4.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 1.63 109.262 177.583 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 13.0 ttpt -87.32 87.55 7.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.577 1.173 . . . . 4.04 109.325 -178.817 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 69.2 p -90.15 97.32 11.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 1.95 110.386 -177.922 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -74.4 -26.23 59.96 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.431 1.082 . . . . 3.26 110.311 -175.187 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 14.9 p90 -85.83 -2.14 57.95 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.011 -1.107 . . . . 0.97 108.011 -172.008 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.4 mt -114.55 6.44 15.82 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.41 1.069 . . . . 2.16 109.33 175.909 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 38.3 t70 -70.06 -41.54 74.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 2.1 109.257 -173.765 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -116.26 57.34 0.5 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.552 1.157 . . . . 2.54 111.031 -177.024 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -154.73 -54.8 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 0.772 . . . . 6.71 109.285 -174.629 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 24.2 m-70 -98.7 166.58 11.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 3.28 109.504 -173.058 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . 0.606 ' CG1' ' CE2' ' A' ' 129' ' ' PHE . 75.6 t -99.4 144.42 12.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.138 . . . . 2.58 109.295 -175.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . 0.465 ' O ' ' CD1' ' A' ' 129' ' ' PHE . 3.5 t -137.67 109.36 6.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.585 1.178 . . . . 2.27 109.292 -177.37 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.606 ' CE2' ' CG1' ' A' ' 127' ' ' VAL . 23.3 m-85 -138.09 42.16 2.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 9.2 111.013 177.762 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 177.75 171.57 41.32 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.514 1.134 . . . . 0.75 110.942 174.845 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -158.54 167.39 29.72 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.536 0.786 . . . . 3.87 109.216 175.107 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 73.9 t -74.09 143.82 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 2.01 109.343 -179.164 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -91.58 -76.7 0.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.163 . . . . 5.05 109.298 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -147.01 76.25 1.41 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 3.35 110.351 -178.649 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -168.8 36.85 0.2 Allowed Glycine 0 CA--C 1.528 0.899 0 O-C-N 124.456 1.098 . . . . 1.47 111.075 177.736 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 2.3 mtp -69.6 -22.63 63.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 0.742 . . . . 2.1 110.941 -179.112 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 5.7 t30 -68.46 -40.58 80.97 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.567 1.167 . . . . 4.08 109.27 -176.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 2.2 mp -69.12 -30.79 47.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 2.82 109.244 179.572 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 59.8 t -70.88 -40.83 76.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 2.25 109.304 177.091 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.48 -29.75 69.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 3.86 110.216 -179.61 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -69.07 -46.48 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 2.08 109.276 174.56 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 1.9 mmm -51.55 -56.65 12.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 3.11 110.987 -178.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -64.28 -23.58 67.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 3.24 110.262 -171.627 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.59 -30.12 71.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 7.08 110.343 179.02 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 25.1 m-85 -101.73 17.63 22.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.443 1.089 . . . . 4.43 110.992 -175.603 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -89.15 -146.97 14.28 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.582 1.176 . . . . 1.84 110.992 177.665 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 53.8 p -154.81 176.98 11.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 0.781 . . . . 5.57 110.065 179.533 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 11.4 ptm85 -80.6 -23.25 39.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.168 . . . . 8.42 110.296 -179.045 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 2.8 p30 -92.62 -38.44 11.87 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.435 1.084 . . . . 4.32 109.25 -177.348 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 138.94 -41.02 1.39 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.51 1.131 . . . . 3.31 110.936 178.114 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 11.0 tmtt? -59.07 126.26 26.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.437 0.728 . . . . 6.29 109.262 -177.677 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 81.7 p -60.55 153.29 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 3.97 110.423 -174.508 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 77.8 p -76.55 -10.36 59.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 4.33 110.002 -173.015 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 3.4 ptpp? -152.91 -107.55 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 6.02 109.257 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 12.6 tptm -143.58 121.19 11.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 5.35 109.324 -173.325 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 5.8 mm -117.26 136.16 55.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.515 1.134 . . . . 2.69 109.344 175.118 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 30.0 p -141.77 161.75 37.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 2.29 110.363 -179.08 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 14.6 mt -102.16 112.4 35.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 2.96 109.258 179.539 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -67.77 -59.9 2.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.081 . . . . 1.6 109.315 -176.013 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -166.32 169.38 14.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 3.36 109.354 -176.804 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 28.1 p -146.78 177.78 8.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.543 1.152 . . . . 3.77 108.22 -178.617 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 179.29 171.18 42.11 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.123 . . . . 1.56 111.0 175.873 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 10.9 pt20 -109.99 148.04 32.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 0.773 . . . . 3.18 110.309 178.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 27.1 mt -111.21 75.7 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 2.09 109.283 179.003 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 5.52 110.283 -177.611 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.276 -0.639 . . . . 3.54 109.276 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 169.86 21.69 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.436 1.756 . . . . 1.52 111.014 -179.41 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -124.92 146.44 49.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.455 1.097 . . . . 2.65 110.4 177.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.9 t -136.91 156.2 34.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 3.89 109.268 -177.058 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.8 p90 -124.74 148.87 47.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 3.73 110.96 177.61 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 71.7 m-85 -137.58 136.18 37.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 5.08 111.015 177.691 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -97.25 124.54 41.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 2.73 109.304 -179.288 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.8 mp -102.5 127.92 55.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 2.32 109.313 178.437 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -112.02 116.98 31.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 1.75 109.317 -178.566 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 94.5 t -98.55 97.4 5.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 2.04 109.35 175.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER 55.57 81.55 0.12 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.618 1.199 . . . . 2.27 109.27 177.783 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.23 39.97 7.36 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.579 1.174 . . . . 1.52 111.007 175.243 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -154.62 120.62 2.71 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.503 0.767 . . . . 4.08 110.261 178.727 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 112.06 3.47 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.528 1.804 . . . . 1.24 111.002 -179.765 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 53.8 tp -72.22 -43.24 64.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 3.02 109.295 -178.186 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 163.99 -177.68 39.68 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.521 1.138 . . . . 0.87 110.964 -178.457 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 20.6 mtt85 -115.03 121.52 43.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 0.734 . . . . 6.09 110.309 -178.366 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 41.1 t -97.8 132.99 41.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 2.07 109.303 177.874 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 39.6 m -117.33 144.88 44.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 2.33 110.061 -176.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 72.1 m-85 -130.15 167.51 18.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 2.82 111.02 -176.136 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.0 pt-20 -132.16 134.19 45.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 2.51 110.282 171.012 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -101.64 159.05 15.64 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.545 1.153 . . . . 3.61 109.314 -178.181 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 76.7 m-85 -117.99 70.2 0.8 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 3.53 110.965 175.742 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -54.08 -32.14 53.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 2.09 109.314 -175.648 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.4 t70 -57.76 -43.76 85.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 3.0 109.261 -178.162 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 55.5 mtmt -95.81 -21.87 17.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 4.89 109.302 -170.805 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -142.82 80.13 14.23 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 2.98 109.252 -179.847 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 165.58 30.96 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.441 1.758 . . . . 3.68 111.02 171.66 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 18.3 ttmt 76.9 -57.41 0.53 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.536 1.148 . . . . 4.99 109.3 -177.05 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -54.91 -53.87 49.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 2.07 110.396 174.241 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.98 -35.07 74.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 2.02 109.283 179.822 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 33.1 tt0 -61.95 -55.82 25.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 3.69 110.309 -177.65 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 38.4 t30 -54.25 -48.94 70.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 4.6 109.293 -177.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -60.39 -50.97 71.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.422 1.076 . . . . 5.9 110.962 -177.119 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.5 tmm_? -65.34 -35.99 82.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.565 1.166 . . . . 4.84 110.293 -175.412 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -68.55 -48.49 64.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 2.43 109.347 -176.247 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 45.1 mt -60.5 -36.66 78.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 2.41 109.272 -175.064 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 14.8 m -59.07 -22.34 60.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 2.94 109.961 -177.098 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.9 t -133.25 37.08 3.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.469 1.106 . . . . 3.01 110.356 174.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -83.17 60.45 4.89 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.534 1.146 . . . . 2.95 110.988 -169.576 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.8 mt-10 -62.39 -13.03 25.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 7.79 110.286 171.847 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 24.4 ttpt -54.32 -36.03 63.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 4.68 109.287 176.495 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -156.8 -54.48 0.01 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.429 1.081 . . . . 4.24 111.038 -176.505 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.7 p90 -161.7 165.19 28.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 0.759 . . . . 4.09 110.93 -174.75 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.421 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . -168.42 85.32 0.09 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.464 1.102 . . . . 3.87 111.054 -178.474 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . 0.421 ' C ' ' O ' ' A' ' 47' ' ' GLY . 62.8 m-85 36.62 59.42 1.01 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 0.76 . . . . 6.62 111.015 177.543 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -137.62 29.69 2.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 4.93 109.323 177.124 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -173.61 41.05 0.14 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.488 1.117 . . . . 3.68 110.947 178.559 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 26.0 t -130.83 152.57 50.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 0.781 . . . . 4.94 109.999 -173.771 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 4.7 m -105.77 -152.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 4.62 108.276 174.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 7.0 m-85 -120.44 141.82 49.8 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 1.128 . . . . 8.3 111.031 179.832 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 24.4 m80 -68.79 -77.27 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 3.55 109.574 179.711 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 63.7 mtt85 -140.6 158.37 44.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 5.85 110.345 -174.458 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 8.8 mt -140.68 121.72 14.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.512 1.133 . . . . 2.07 109.286 176.706 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 62.6 mt -134.47 120.85 14.89 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 1.92 109.248 178.735 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 128.15 11.24 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.496 1.787 . . . . 1.21 110.999 -177.542 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 85.91 23.37 45.89 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.472 1.107 . . . . 1.16 111.009 177.19 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -140.58 -66.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 0.754 . . . . 3.34 110.947 175.877 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.597 ' SD ' ' CE2' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -167.01 158.51 12.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 2.43 110.991 -172.215 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . 0.824 ' SG ' ' SD ' ' A' ' 142' ' ' MET . 0.0 OUTLIER -132.4 170.69 14.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 2.87 108.308 167.75 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . 0.532 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 2.6 tp-100 -174.55 -116.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 7.99 110.245 172.453 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 137.16 -145.97 17.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.498 1.124 . . . . 2.3 110.958 -174.401 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 70.88 39.18 64.94 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 111.039 -0.825 . . . . 3.28 111.039 174.568 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 10.4 t0 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.461 0.742 . . . . 6.11 109.325 -178.684 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 27.3 t . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.036 -0.357 . . . . 2.8 110.036 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 11.4 pt -79.49 -12.76 13.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.106 . . . . 2.74 109.264 -175.552 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 11.8 m-85 -104.19 15.65 27.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 3.4 110.949 -176.247 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 95.01 52.37 1.78 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 2.45 111.012 175.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 81.89 -48.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 0.792 . . . . 4.26 110.321 173.267 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.1 mttm -131.97 169.08 16.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 6.43 109.275 -177.641 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 39.7 p90 -163.53 171.77 15.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 5.1 111.002 176.794 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -61.21 169.69 2.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.565 1.165 . . . . 4.38 110.319 -171.623 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -89.54 -157.29 0.45 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 2.81 109.303 176.741 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -138.76 -93.37 0.19 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 5.85 110.309 -177.924 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 12.3 p30 -158.3 179.93 8.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 2.95 109.331 -174.66 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 54.5 m-85 -126.07 39.07 4.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 4.11 111.035 178.119 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 61.3 mt -73.94 -23.62 19.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 2.2 109.285 179.549 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -87.38 169.28 12.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 3.7 109.302 -177.488 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 42.7 mtpt -140.68 177.94 7.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 4.01 109.302 -178.592 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 15.7 m80 -106.9 94.79 5.3 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.407 1.067 . . . . 3.7 109.56 176.344 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.6 p -69.05 -28.53 66.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.468 1.105 . . . . 1.97 110.425 -178.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 151.49 -134.89 4.83 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.519 1.137 . . . . 0.69 111.005 178.668 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 147.82 34.13 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.517 1.798 . . . . 0.68 111.029 -178.597 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.57 34.82 12.81 Favored Glycine 0 CA--C 1.532 1.094 0 O-C-N 124.595 1.184 . . . . 0.81 110.989 177.522 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 9.5 mm -124.19 134.1 67.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.612 0.831 . . . . 2.13 109.255 -179.243 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 2.6 tt -96.01 99.42 11.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 3.31 109.232 -175.289 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 21.2 p -93.23 176.82 6.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 3.22 109.991 179.393 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 59.7 mtp -114.94 177.55 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.584 1.177 . . . . 2.94 111.017 -176.081 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -142.24 141.01 32.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 1.85 109.308 176.562 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -162.21 155.93 21.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.091 . . . . 2.99 109.258 -174.423 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -115.0 30.4 7.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.153 . . . . 2.11 109.341 179.709 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 138.93 -171.07 23.77 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.508 1.13 . . . . 1.26 111.047 -175.295 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 125.17 9.12 Favored 'Trans proline' 0 C--N 1.359 1.1 0 O-C-N 124.563 1.822 . . . . 2.0 111.034 -178.911 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 30.0 t-20 64.8 45.42 3.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 5.7 109.279 176.55 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 23.6 p -119.98 -4.94 10.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 3.06 110.437 171.777 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.04 131.75 44.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 5.6 109.267 -175.313 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -116.85 -147.37 8.65 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.496 1.123 . . . . 3.18 111.046 174.633 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 45.7 m -79.05 -9.41 59.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 0.756 . . . . 3.27 110.015 179.654 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 6.3 pt20 -69.0 107.15 3.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 4.84 110.283 175.757 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -101.07 -150.11 0.39 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 6.3 111.013 175.83 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.597 ' CE2' ' SD ' ' A' ' 61' ' ' MET . 0.0 OUTLIER -178.4 117.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 6.22 111.035 171.131 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 11.0 mt -82.8 113.43 22.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 2.02 109.345 -179.316 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 90.3 m -77.46 129.25 35.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 2.2 108.283 175.721 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.9 m -114.62 27.54 9.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 2.29 110.379 179.138 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -168.81 -179.52 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 1.46 109.278 179.742 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 3.0 ttmt -78.03 115.58 17.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 4.85 109.326 179.83 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 73.9 p -118.52 82.75 1.9 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.588 1.18 . . . . 2.08 110.402 176.456 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -74.33 -18.74 60.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.542 1.151 . . . . 3.83 110.28 -173.625 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 13.3 p90 -87.95 -4.03 58.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.94 108.016 -174.13 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 72.6 mt -112.84 1.42 15.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 2.04 109.279 175.884 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 21.5 t70 -70.72 127.29 32.15 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.563 1.164 . . . . 2.61 109.343 -173.728 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 53.36 29.54 38.45 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.534 1.147 . . . . 3.38 110.998 -179.521 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.17 -53.2 1.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 0.792 . . . . 8.34 109.307 -176.026 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -105.16 18.55 22.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 3.84 109.671 -173.2 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 40.8 t 66.06 154.48 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.489 1.118 . . . . 3.47 109.29 174.117 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 69.8 t -135.48 102.24 3.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.404 1.065 . . . . 2.21 109.312 173.137 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.799 ' O ' ' CG ' ' A' ' 129' ' ' PHE . 1.5 t80 -110.01 57.6 0.61 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.571 1.17 . . . . 5.55 111.006 -178.344 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 141.14 179.77 18.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.397 1.06 . . . . 1.17 110.976 163.743 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.79 163.11 37.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 0.741 . . . . 3.92 109.254 176.253 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 21.3 t -94.0 122.14 45.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.581 1.176 . . . . 1.87 109.291 177.191 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.36 -27.93 13.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 4.47 109.285 -178.812 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 16.0 mt-10 -154.08 145.87 23.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 3.22 110.311 -176.522 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 98.42 15.05 36.22 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.485 1.115 . . . . 1.17 110.978 176.628 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.4 -36.82 76.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 0.756 . . . . 2.01 111.027 178.031 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -73.06 -26.55 61.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.572 1.17 . . . . 4.12 109.247 -178.182 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 46.2 mm -73.84 -39.45 52.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 2.04 109.322 176.471 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 39.3 t -65.07 -42.19 93.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 1.84 109.311 177.775 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -63.88 -41.56 97.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.441 1.088 . . . . 3.37 110.349 179.073 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -61.16 -45.01 96.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 1.93 109.312 177.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 142' ' ' MET . . . . . 0.824 ' SD ' ' SG ' ' A' ' 62' ' ' CYS . 14.5 ttm -55.91 -48.02 76.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 2.59 111.061 177.649 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 -58.75 -36.56 74.55 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 2.57 110.282 179.67 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 65.7 ttt-85 -61.02 -27.61 68.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 7.53 110.325 -176.393 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -97.18 18.13 15.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 4.46 110.954 -177.214 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.35 -156.52 21.44 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.56 1.162 . . . . 1.56 110.936 178.295 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 2.8 t -158.19 168.92 25.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 0.752 . . . . 3.7 109.981 -178.721 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 19.6 ptp180 -88.28 -10.02 50.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 8.84 110.242 -172.496 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 10.2 p30 -67.77 -25.7 65.75 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.464 1.102 . . . . 3.76 109.285 -176.916 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 138.65 -44.33 1.11 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.521 1.138 . . . . 3.53 111.052 176.922 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 22.0 tttt -126.72 149.99 49.29 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.529 0.782 . . . . 6.11 109.192 -174.738 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 152' ' ' THR . . . . . 0.469 ' OG1' ' N ' ' A' ' 153' ' ' SER . 5.3 t -70.51 -174.76 0.91 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 3.83 110.363 178.821 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 153' ' ' SER . . . . . 0.469 ' N ' ' OG1' ' A' ' 152' ' ' THR . 99.0 p -129.55 35.36 4.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 4.22 110.009 -176.902 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 20.0 mmtm -126.92 -149.02 0.4 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 5.8 109.26 -178.632 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -139.88 69.04 1.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 5.69 109.312 178.097 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 27.3 mt -83.75 123.38 38.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.592 1.182 . . . . 2.3 109.34 -176.635 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 66.8 p -137.54 163.95 29.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 2.54 110.428 179.322 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 76.2 mt -87.13 130.14 37.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 2.09 109.325 175.681 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -85.74 -50.56 7.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 2.1 109.243 -175.734 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 3.5 p30 -167.5 170.82 10.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.562 1.164 . . . . 3.25 109.301 -175.065 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.4 p -162.5 162.75 27.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 3.56 108.252 178.423 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -143.67 -129.18 2.24 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.544 1.153 . . . . 1.87 110.965 -179.782 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -165.68 142.12 5.32 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.644 0.849 . . . . 3.58 110.31 -179.467 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.4 mt -126.24 64.93 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 2.58 109.305 177.841 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.8 pm0 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 5.2 110.242 -179.857 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 58.0 m-80 . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 109.405 -0.591 . . . . 2.65 109.405 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 168.48 24.75 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.457 1.767 . . . . 1.68 110.976 178.527 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -142.01 146.77 35.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 2.93 110.348 177.201 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.4 m -120.82 168.44 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 2.32 109.3 179.698 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 14.5 p90 -150.01 152.46 34.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 3.56 110.998 -176.507 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 49.4 p90 -160.99 155.61 23.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 5.18 111.011 171.463 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -109.34 145.31 36.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.087 . . . . 2.55 109.301 -174.412 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 4.1 mp -103.16 130.73 52.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 2.47 109.317 176.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -108.01 102.18 11.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 2.13 109.303 175.43 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 74.6 t -85.15 96.52 4.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.088 . . . . 2.17 109.307 -179.109 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 43.02 86.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 2.56 109.275 -179.341 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 52.31 32.91 38.04 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.489 1.118 . . . . 1.37 110.923 171.865 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -149.18 115.24 3.66 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.447 0.733 . . . . 2.93 110.264 176.832 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 109.92 3.02 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.561 1.822 . . . . 1.06 110.986 179.86 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.26 -43.15 82.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 2.99 109.338 -177.628 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 141.87 -179.52 19.79 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.506 1.128 . . . . 0.97 110.994 176.908 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.8 tmm_? -83.23 138.66 33.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 0.775 . . . . 9.81 110.314 -174.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.7 t -125.12 133.09 70.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.412 1.07 . . . . 2.52 109.3 173.414 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -116.61 146.31 42.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 2.42 109.967 -174.093 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 77.1 m-85 -140.52 133.53 29.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 3.04 111.005 178.442 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.3 pt-20 -99.58 142.76 30.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 2.76 110.275 178.533 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.4 mm? -114.0 117.84 32.45 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.463 1.102 . . . . 3.32 109.287 -177.041 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 12.9 m-85 -77.55 73.09 4.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 3.7 110.957 179.637 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.36 -23.48 66.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 2.01 109.252 177.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -54.39 -43.24 71.25 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 2.6 109.311 177.622 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.64 -34.61 17.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.102 . . . . 4.59 109.287 -172.719 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.6 m -138.18 78.12 34.8 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 2.37 109.351 -176.626 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 60.1 5.31 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.489 1.783 . . . . 3.57 110.986 178.057 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 35.8 tttt -167.92 -48.67 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.13 . . . . 4.91 109.298 -178.839 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 95.5 m -72.46 -29.3 63.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 2.13 110.381 -179.718 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.87 -37.41 82.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 2.1 109.292 179.15 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . 0.4 ' OE2' ' NZ ' ' A' ' 44' ' ' LYS . 33.7 tp10 -53.54 -45.15 69.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 3.52 110.303 -178.079 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 24.6 t-20 -51.49 -59.24 4.47 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.42 1.075 . . . . 3.74 109.288 -174.535 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 30.9 t80 -72.67 -41.96 64.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.427 1.079 . . . . 4.99 111.045 -172.063 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 9.0 tmm_? -63.25 -31.81 73.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.456 1.098 . . . . 5.91 110.329 -179.345 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.12 -43.83 61.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 1.92 109.306 179.358 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 24.5 mt -63.74 -36.21 83.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 2.53 109.309 -178.086 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 19.4 m -72.86 -34.95 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 3.12 109.957 -179.758 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 m -66.15 -49.04 68.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 4.66 110.386 179.924 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 95.0 -46.01 2.08 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.536 1.147 . . . . 3.29 111.037 176.915 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 49.6 mt-10 -77.82 53.18 1.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 0.787 . . . . 7.14 110.326 178.425 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.4 ' NZ ' ' OE2' ' A' ' 34' ' ' GLU . 0.0 OUTLIER -167.87 34.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 5.89 109.293 179.615 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . 0.631 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . 96.01 54.15 1.42 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.487 1.117 . . . . 4.61 111.035 -173.543 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.631 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 40.2 p90 49.32 -169.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.407 0.71 . . . . 3.76 110.98 168.7 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.427 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . 140.58 139.75 3.77 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.523 1.139 . . . . 3.07 110.936 175.537 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . 0.427 ' C ' ' O ' ' A' ' 47' ' ' GLY . 76.6 m-85 35.07 60.26 0.68 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 0.79 . . . . 7.27 111.015 179.908 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 10.2 mmtt -143.61 104.06 4.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 3.37 109.277 175.371 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 83.02 8.28 85.94 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.499 1.125 . . . . 2.87 111.006 -175.239 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 60.4 p -80.04 170.11 16.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 0.745 . . . . 5.12 110.016 -178.861 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 12.4 t -144.82 146.93 32.32 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 4.44 108.302 -178.079 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 59.3 m-85 -76.45 142.0 41.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.568 1.167 . . . . 9.11 111.011 -179.75 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 21.5 m170 -77.2 -62.79 1.54 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 3.37 109.6 -173.109 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.14 144.51 50.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 6.12 110.267 -177.589 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 11.0 mt -133.79 111.4 15.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 2.12 109.282 178.032 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 96.2 mt -128.26 128.39 23.68 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 2.33 109.301 176.495 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 111.14 3.26 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.51 1.794 . . . . 1.71 110.986 -177.316 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 98.17 37.39 4.37 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.497 1.123 . . . . 1.16 110.949 175.875 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.475 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.8 t80 -152.3 -67.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 0.752 . . . . 3.58 111.015 175.63 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.475 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -165.6 171.3 13.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.591 1.182 . . . . 2.63 111.004 -171.736 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 17.3 t -142.27 92.71 2.45 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.523 1.139 . . . . 3.21 108.32 173.588 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 29.1 tt0 -89.92 139.05 30.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 7.38 110.303 -171.364 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -164.11 152.21 21.91 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.533 1.146 . . . . 2.81 110.948 177.727 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 149.02 64.33 0.01 OUTLIER Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.049 -0.82 . . . . 3.37 111.049 178.055 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 14.6 p30 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.52 0.777 . . . . 5.69 109.329 179.162 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 9.6 p . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.991 -0.374 . . . . 2.47 109.991 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 14.6 pt -59.98 -28.71 41.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.417 0 O-C-N 124.482 1.114 . . . . 2.7 109.323 -178.49 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 62.8 m-85 -79.31 -7.01 58.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 5.03 110.973 -172.055 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . 0.405 ' O ' ' HB2' ' A' ' 81' ' ' GLU . . . 119.06 68.27 0.31 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.372 1.045 . . . . 2.81 111.034 174.068 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . 0.405 ' HB2' ' O ' ' A' ' 80' ' ' GLY . 33.8 mm-40 79.82 -45.93 0.32 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.499 0.764 . . . . 6.1 110.293 169.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? -128.6 170.85 12.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 1.068 . . . . 4.94 109.287 177.417 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 41.1 t80 -150.6 153.12 35.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 3.73 110.947 -176.379 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -85.57 155.76 21.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 5.44 110.286 -171.832 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -86.07 131.88 34.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 3.4 109.316 171.62 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -77.13 -58.67 3.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 3.88 110.313 -176.396 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 14.7 p30 -173.77 -179.48 1.78 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 2.29 109.343 -179.358 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 65.6 m-85 -126.07 43.84 2.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 3.48 110.971 176.274 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 70.6 mt -68.42 -23.5 28.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 2.04 109.3 176.771 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -83.75 175.96 9.29 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.547 1.154 . . . . 3.78 109.332 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 33.6 mtmm -139.59 179.84 6.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 5.44 109.304 178.216 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . 0.421 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 11.0 m-70 -112.33 87.64 2.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 3.77 109.601 177.149 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 3.0 p -64.22 -36.3 83.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 1.82 110.401 -175.79 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 160.69 -132.61 2.96 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.422 1.076 . . . . 0.69 111.012 -179.287 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 147.44 34.13 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.55 1.816 . . . . 0.71 111.015 -179.537 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.87 32.47 17.97 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.478 1.111 . . . . 0.87 110.98 176.466 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.0 mm -121.25 111.02 29.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.466 0.745 . . . . 1.97 109.298 -179.882 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.4 tt -80.24 120.92 24.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.453 1.096 . . . . 3.12 109.293 178.754 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 1.3 p -129.33 175.22 8.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.407 1.067 . . . . 2.98 110.063 178.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 47.0 mtp -101.76 169.97 8.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 1.9 111.004 177.234 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -134.42 136.81 43.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 2.01 109.3 175.1 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 19.4 p30 -143.08 164.99 28.62 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 3.33 109.234 -175.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -127.3 21.27 6.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 2.6 109.285 -178.053 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 160.46 -156.29 27.56 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.543 1.152 . . . . 1.78 110.991 -176.35 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . 0.435 ' O ' ' C ' ' A' ' 106' ' ' ASN . 18.0 Cg_endo -75.03 117.26 4.84 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.473 1.776 . . . . 3.85 110.947 -179.524 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . 0.435 ' C ' ' O ' ' A' ' 105' ' ' PRO . 1.9 p-10 40.46 63.69 1.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 5.56 109.298 173.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 18.1 p -111.36 -18.57 12.87 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.151 . . . . 4.24 110.372 174.922 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.82 100.46 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 4.23 109.353 -171.314 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -94.3 74.08 1.07 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.514 1.133 . . . . 3.77 110.973 178.455 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 53.7 p 53.7 29.82 10.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 0.774 . . . . 3.17 109.996 -179.455 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -99.28 98.24 9.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 5.84 110.269 173.297 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 38.2 m-85 -95.06 -176.93 3.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 7.01 111.004 -170.76 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.539 ' CD1' ' C ' ' A' ' 113' ' ' PHE . 0.1 OUTLIER -166.27 105.86 0.66 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 7.12 110.969 -175.592 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 18.9 mt -87.66 126.91 41.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.413 1.07 . . . . 2.35 109.29 -176.588 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 36.0 m -82.76 118.92 23.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 2.89 108.262 177.08 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 3.6 m -111.04 23.16 14.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 2.29 110.443 176.773 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -171.13 178.68 3.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 1.61 109.297 178.7 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 55.8 tttp -59.07 119.04 6.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.426 1.079 . . . . 4.14 109.301 178.069 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -131.25 64.73 1.58 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 2.18 110.383 -179.532 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 42.9 tt0 -79.93 -22.47 42.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.082 . . . . 4.01 110.304 -171.865 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 30.2 p90 -87.22 -8.48 56.81 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.992 -1.114 . . . . 1.0 107.992 -174.255 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.3 mt -105.12 -7.63 18.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.46 1.1 . . . . 1.84 109.33 179.079 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . 0.421 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 39.8 t0 -70.26 126.57 30.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 2.39 109.245 -177.804 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 96.28 -12.65 66.52 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.43 1.081 . . . . 2.9 110.99 176.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.94 -2.93 28.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 0.725 . . . . 6.02 109.25 -178.105 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 23.3 m170 -146.6 155.92 42.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 4.76 109.578 -176.324 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 93.1 t -92.69 124.4 45.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 2.55 109.36 -175.069 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 55.3 t -105.43 129.64 57.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.439 1.087 . . . . 2.23 109.319 173.881 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 11.8 p90 -156.43 26.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 4.84 110.973 -178.607 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -158.83 135.53 4.27 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.456 1.098 . . . . 1.11 111.0 -177.072 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -117.48 151.7 36.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 0.769 . . . . 6.69 109.304 175.798 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 15.7 t -97.3 95.77 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 2.15 109.334 176.732 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 2.9 tppt? -70.37 -53.04 18.23 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 6.16 109.304 -177.192 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 18.2 tt0 -143.24 138.21 29.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 3.9 110.324 -175.505 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 117.24 4.39 16.07 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.522 1.139 . . . . 1.03 110.981 179.351 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 1.2 mtp -53.4 -34.72 58.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.756 . . . . 2.36 111.01 177.282 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.5 p30 -70.35 -26.3 63.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 4.47 109.317 -176.018 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.6 mm -73.75 -38.87 51.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 2.63 109.243 176.908 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 76.9 t -66.93 -37.57 79.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.409 1.068 . . . . 1.98 109.358 177.631 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -67.36 -33.21 74.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 3.16 110.302 -179.382 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -66.72 -59.5 3.52 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 1.7 109.28 -177.849 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 24.3 ptm -64.05 -21.67 66.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 3.27 110.973 -177.135 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -58.76 -42.1 88.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 2.69 110.308 177.468 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 3.3 ptt-85 -98.3 25.64 6.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 6.62 110.329 -174.363 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -103.8 -15.48 15.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.561 1.163 . . . . 5.14 111.033 172.938 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -93.49 -102.88 1.63 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.12 . . . . 2.21 111.017 178.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 147' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 149' ' ' ASN . 1.4 m 67.62 178.55 0.23 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 0.788 . . . . 4.87 110.052 176.672 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 6.1 tpp180 63.57 -78.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 10.1 110.325 177.285 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 147' ' ' SER . 3.1 p30 -96.3 -17.39 20.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 3.97 109.349 -176.161 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 71.89 26.76 71.94 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.583 1.177 . . . . 3.15 110.987 177.239 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 33.0 ttmt -143.03 63.43 1.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 0.757 . . . . 6.07 109.352 -178.765 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER 48.79 -173.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.14 . . . . 3.94 110.417 -176.461 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 90.6 p -150.11 19.93 0.87 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 3.47 110.013 173.935 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 77.9 mttt -153.86 -101.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 4.91 109.259 -176.083 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 26.8 ttpp -166.79 100.46 0.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 5.73 109.269 -175.348 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 11.0 mm -94.37 128.36 45.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 3.07 109.258 -179.323 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 49.0 p -141.05 137.38 32.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.57 1.169 . . . . 2.41 110.414 -177.664 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 3.4 mm -74.49 126.45 35.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.172 . . . . 3.23 109.278 171.142 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -74.66 -60.73 2.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.595 1.185 . . . . 1.82 109.378 -178.941 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -161.79 160.11 27.87 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.541 1.151 . . . . 3.24 109.327 -175.089 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 57.2 m -134.11 163.86 28.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 2.88 108.288 -179.665 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -178.92 179.4 48.87 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.487 1.117 . . . . 1.54 111.011 176.504 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.6 tt0 -120.49 139.42 52.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 0.783 . . . . 3.21 110.243 -179.068 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 39.6 mt -90.01 79.82 6.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 2.36 109.257 177.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 36.5 tt0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 5.95 110.334 -179.478 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 89.8 m-20 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.339 -0.615 . . . . 2.47 109.339 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 162.43 37.19 Favored 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.638 1.862 . . . . 1.54 111.031 -179.747 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 99.5 m -130.07 139.03 51.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 2.19 110.436 -178.749 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.5 m -121.57 159.59 23.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 2.06 109.242 178.132 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 46.0 p90 -130.86 143.03 50.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.113 . . . . 4.3 110.95 -177.892 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -131.93 135.91 46.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 4.64 110.994 -179.238 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -99.66 140.92 33.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 2.29 109.293 179.262 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 13.5 mm -120.88 130.73 74.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 2.63 109.342 179.198 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.65 121.42 36.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.577 1.173 . . . . 1.86 109.322 179.082 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 48.7 t -106.53 100.2 10.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 2.71 109.291 178.857 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 51.82 85.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 3.98 109.256 -178.023 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.15 40.67 3.5 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.512 1.132 . . . . 1.71 110.963 174.259 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -150.51 107.39 3.12 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.502 0.766 . . . . 3.38 110.304 177.761 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 113.84 3.89 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.488 1.783 . . . . 1.11 111.019 179.154 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -69.57 -42.41 74.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.599 1.187 . . . . 3.28 109.357 -178.795 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 152.25 -174.6 31.17 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.541 1.151 . . . . 1.21 110.952 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 9.2 tpp180 -102.41 142.24 33.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 5.73 110.296 -175.922 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 18.8 t -122.21 131.18 73.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 2.2 109.27 -178.755 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 12.8 m -108.58 135.88 49.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 2.31 110.006 -174.871 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 17.0 m-85 -125.43 121.08 32.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 3.03 110.98 174.789 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -79.48 144.78 33.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 2.9 110.304 174.533 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 31.8 mt -122.14 130.39 53.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 3.04 109.339 -176.16 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 64.0 m-85 -90.56 64.84 5.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 3.94 111.046 178.758 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.34 -16.3 63.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 1.71 109.366 -172.687 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 21.8 t70 -47.6 -54.69 11.13 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 2.66 109.286 -177.206 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -109.13 -4.13 16.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.416 1.072 . . . . 7.87 109.264 -168.086 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -142.26 78.39 16.86 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 2.3 109.288 171.945 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -39.94 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.494 1.786 . . . . 2.45 110.996 -179.786 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 16.0 ptpt -64.39 -35.66 81.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 5.23 109.281 -175.883 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 6.2 m -71.5 -46.82 58.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 2.24 110.386 -179.82 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.36 -38.25 90.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 1.73 109.31 -176.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 39.4 tt0 -66.65 -53.32 35.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 3.54 110.237 -177.684 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.0 m-80 -54.85 -39.1 68.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.437 1.086 . . . . 5.03 109.304 -177.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 44.3 t80 -77.25 -34.11 55.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 4.32 111.018 -179.845 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.62 -41.44 85.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 6.44 110.325 179.129 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.43 -39.7 88.4 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.447 1.092 . . . . 2.48 109.297 177.321 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 96.6 mt -76.0 -14.43 60.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 2.45 109.309 -175.732 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 50.7 m -91.95 -50.37 5.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.401 1.063 . . . . 3.8 109.949 -177.846 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 11.4 t -78.14 -30.6 49.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 3.18 110.45 -175.455 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 83.97 -57.32 5.05 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.539 1.149 . . . . 3.14 110.991 175.094 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 9.4 tp10 -68.54 78.97 0.28 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 0.784 . . . . 7.38 110.292 -177.049 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.4 tptt 165.89 -44.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 5.51 109.299 -169.565 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . 0.657 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -166.42 36.13 0.24 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.541 1.151 . . . . 5.17 110.947 -177.386 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.657 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 30.0 p90 46.44 -169.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 0.782 . . . . 3.57 111.008 174.035 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 138.56 -103.11 0.39 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.464 1.103 . . . . 3.13 111.026 171.229 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 34.0 p90 -49.87 -33.46 17.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 10.9 111.002 -165.684 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 16.2 tppt? -69.79 87.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 4.12 109.286 -175.791 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 110.23 38.79 1.6 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.491 1.12 . . . . 3.46 110.968 176.106 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' SER . . . . . 0.435 ' O ' ' SG ' ' A' ' 52' ' ' CYS . 70.7 m -79.84 -42.42 24.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 0.777 . . . . 6.24 109.965 177.11 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . 0.435 ' SG ' ' O ' ' A' ' 51' ' ' SER . 0.5 OUTLIER 65.81 179.35 0.2 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.511 1.132 . . . . 5.38 108.351 177.749 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 35.1 p90 -77.12 -178.52 5.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 10.72 110.933 -174.164 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -149.16 -69.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 4.12 109.567 179.56 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 2.4 ptt180 178.32 90.88 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.501 1.126 . . . . 5.5 110.278 175.623 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 78.2 mt -74.51 133.28 31.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.502 1.126 . . . . 2.48 109.242 -174.076 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 77.7 mt -120.34 124.76 27.55 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.542 1.152 . . . . 1.9 109.378 175.426 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 136.68 20.73 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.486 1.782 . . . . 0.89 110.985 178.604 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.73 35.28 55.2 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.437 1.086 . . . . 0.73 110.961 177.221 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.436 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 6.8 t80 -155.73 -66.21 0.12 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 0.782 . . . . 3.18 111.043 175.755 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.436 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -177.76 160.14 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 2.04 111.0 -178.108 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 78.6 m -100.48 156.73 17.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.603 1.189 . . . . 2.47 108.291 173.185 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . 0.457 ' HG3' ' CD1' ' A' ' 113' ' ' PHE . 24.7 tt0 -141.25 129.63 22.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 7.75 110.309 -173.074 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -110.59 161.07 12.99 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 3.47 111.006 177.138 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -87.9 -155.62 29.17 Favored Glycine 0 CA--C 1.53 0.995 0 N-CA-C 110.994 -0.842 . . . . 5.66 110.994 -174.241 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.51 0.77 . . . . 5.67 109.219 -177.146 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.3 t . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.986 -0.376 . . . . 2.81 109.986 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 5.3 pt -86.5 -29.33 5.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 2.69 109.276 -177.159 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -82.85 -8.09 59.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.381 1.051 . . . . 5.6 111.009 -170.833 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 121.03 55.35 0.23 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.471 1.107 . . . . 4.03 111.049 177.53 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 85.5 -24.41 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.756 . . . . 5.76 110.263 167.54 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.0 pttp -167.24 175.88 7.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 6.52 109.268 172.308 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 44.2 p90 -156.35 178.85 9.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 3.6 111.033 171.723 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -69.58 170.81 9.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.427 1.079 . . . . 3.61 110.208 -169.847 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . 0.436 ' O ' ' CB ' ' A' ' 86' ' ' GLU . 48.5 m-20 -90.84 -30.17 17.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 3.72 109.339 176.016 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . 0.436 ' CB ' ' O ' ' A' ' 85' ' ' ASP . 1.1 tp10 80.21 -64.21 0.2 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 4.25 110.326 -177.805 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 178.11 158.21 0.45 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 2.73 109.275 178.847 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 91.6 m-85 -110.95 48.01 0.95 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 4.35 110.979 178.28 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 19.2 mt -56.73 -43.27 79.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.17 . . . . 2.16 109.349 -179.774 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.2 mp -83.4 143.61 30.18 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 4.06 109.325 178.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.9 mtmt -117.22 -169.97 1.76 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 4.05 109.348 -177.301 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 14.2 m80 -101.14 89.97 3.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 3.95 109.584 175.039 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 7.1 p -71.31 -28.35 64.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 1.91 110.389 -174.376 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 166.57 -151.21 19.19 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.482 1.114 . . . . 0.59 111.04 -178.827 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 138.4 23.24 Favored 'Trans proline' 0 C--N 1.359 1.103 0 O-C-N 124.548 1.815 . . . . 0.77 110.985 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 95.93 45.08 2.95 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.524 1.14 . . . . 0.76 111.005 178.394 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.4 mm -122.27 130.59 74.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 0.774 . . . . 1.98 109.295 -178.835 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.19 112.91 24.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.103 . . . . 4.08 109.3 178.325 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 59.9 p -138.91 153.62 48.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 2.63 109.938 -173.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 91.8 mtp -105.9 143.49 33.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 2.56 111.064 175.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . 0.45 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -73.67 -83.51 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 2.59 109.337 -174.329 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 7.7 m-20 81.01 127.35 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 4.6 109.337 173.695 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -98.8 21.28 11.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 2.43 109.295 -170.225 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 172.37 179.7 43.39 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.513 1.133 . . . . 1.57 110.993 178.349 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 135.78 19.5 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.434 1.755 . . . . 1.91 110.966 178.491 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 88.4 m-20 50.65 36.82 14.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 4.66 109.307 -176.409 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 34.7 m -123.62 71.92 1.11 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 3.48 110.39 175.006 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -136.08 146.93 47.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.554 1.159 . . . . 4.82 109.309 -173.431 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 129.66 73.69 0.14 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.516 1.135 . . . . 3.75 111.028 176.225 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 65.7 p -175.65 -86.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 0.752 . . . . 5.29 109.982 174.301 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 95.8 mt-30 -91.41 148.57 22.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 5.94 110.379 -175.329 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 5.8 p90 -141.8 142.11 33.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 5.22 111.009 -178.371 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.457 ' CD1' ' HG3' ' A' ' 63' ' ' GLN . 13.5 m-85 -137.76 120.0 15.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.15 . . . . 8.04 111.002 -167.514 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.9 mt -74.92 123.03 29.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 2.11 109.318 -177.467 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 19.5 t -86.37 121.97 29.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 2.86 108.308 -178.358 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 9.3 m -117.88 46.4 1.77 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 2.24 110.422 -179.088 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.93 169.9 3.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.548 1.155 . . . . 2.46 109.309 176.395 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.4 ttpm? -85.02 77.92 10.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 4.83 109.307 -179.051 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 72.4 p -88.57 88.33 7.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.148 . . . . 2.05 110.374 -178.573 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -82.33 -10.37 59.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 3.2 110.302 -174.312 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.2 p90 -90.14 -4.71 57.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 1.18 108.016 -177.23 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 83.1 mt -105.32 -2.16 24.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 2.07 109.292 175.242 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 53.1 t0 -69.07 122.23 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 2.5 109.328 -177.502 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 97.39 -16.79 60.11 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.518 1.136 . . . . 2.95 110.964 178.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 4.7 tmtt? -95.61 -48.64 5.72 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 0.755 . . . . 7.6 109.331 -178.747 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 2.3 m-70 -88.51 138.15 31.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.521 1.138 . . . . 3.96 109.595 -179.053 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 39.5 t -81.64 115.52 24.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.601 1.188 . . . . 2.38 109.294 -179.268 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 24.7 t -98.14 130.29 47.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 1.76 109.214 177.478 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 6.6 p90 -155.08 26.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 5.08 111.062 -176.104 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.47 -178.81 42.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.557 1.161 . . . . 1.09 111.012 -177.526 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -159.17 139.82 12.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.764 . . . . 3.96 109.287 -176.478 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 19.0 t -84.26 109.13 17.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 2.12 109.292 178.105 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 13.2 ptpt -93.91 -33.81 13.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 4.12 109.294 -176.813 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -149.07 140.47 23.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 3.68 110.298 -170.847 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 95.27 7.86 59.13 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.582 1.177 . . . . 1.15 110.973 168.494 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.0 ppp? -66.37 -17.93 65.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 2.86 111.014 -176.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -75.14 -25.13 58.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 3.46 109.278 -179.195 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.6 mp -72.63 -35.82 51.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 2.57 109.321 174.889 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 55.3 t -65.34 -40.18 87.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 2.23 109.304 175.427 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -68.05 -33.7 75.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 2.99 110.283 179.467 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.98 -50.68 73.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 1.94 109.353 -176.799 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -9.3 58.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 2.73 110.95 -172.547 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -88.1 -29.66 20.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.438 1.086 . . . . 3.16 110.264 179.061 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 65.8 mtt85 -65.16 -28.28 69.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.42 1.075 . . . . 7.33 110.249 179.873 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 39.7 m-85 -84.04 -2.97 57.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 4.07 110.949 -177.84 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -80.73 -158.4 18.78 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.516 1.135 . . . . 2.09 110.986 174.188 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 29.2 t -163.53 174.76 11.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 0.777 . . . . 4.15 109.987 -178.493 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 45.6 ptt85 -68.14 -28.11 67.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.145 . . . . 8.39 110.299 -173.269 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.9 p-10 -68.09 -15.32 63.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 4.06 109.271 179.706 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 86.58 36.89 9.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.508 1.13 . . . . 3.22 111.027 172.593 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 9.5 ttmm -163.93 130.33 3.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 0.714 . . . . 4.4 109.321 177.731 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 3.6 t -75.18 174.71 9.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.439 1.087 . . . . 4.89 110.422 176.729 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 40.3 m -111.56 19.55 18.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 5.03 110.027 -177.92 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 69.7 mttt -126.92 -145.3 0.31 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 5.9 109.31 179.904 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 9.8 ptpp? -131.6 134.15 45.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 6.95 109.276 -178.814 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 8.0 mm -118.67 122.47 69.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 2.37 109.34 179.128 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 38.9 p -136.16 142.72 44.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 2.45 110.327 -177.644 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 49.0 mt -89.09 111.84 23.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 2.73 109.288 174.738 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.74 -57.23 10.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 1.99 109.307 -175.029 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -166.33 162.34 17.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 3.67 109.29 -176.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 4.2 m -144.47 -179.51 6.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 3.86 108.297 176.548 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 171.7 -176.89 44.75 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.461 1.101 . . . . 1.5 110.999 175.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 57.5 tt0 -115.62 142.79 46.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 0.788 . . . . 4.12 110.363 -179.873 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 74.0 mt -84.9 70.51 10.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 2.22 109.295 178.018 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 15.3 pt-20 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 6.54 110.283 179.054 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 65.2 m-80 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.339 -0.615 . . . . 2.51 109.339 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 152.65 40.72 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.791 . . . . 1.77 110.996 -175.076 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 29.5 m -114.78 151.38 33.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 2.08 110.42 -176.48 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 20.6 m -138.65 159.0 31.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 2.39 109.335 178.151 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 20.3 p90 -121.05 159.19 26.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.09 . . . . 3.65 110.997 179.131 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -155.76 118.35 4.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 5.22 111.018 -172.719 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -102.02 138.66 38.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.13 . . . . 4.1 109.28 -177.554 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 15.6 mm -116.63 148.67 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.144 . . . . 2.73 109.323 -179.836 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -143.04 125.5 15.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 2.28 109.315 178.172 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 39.4 t -108.86 103.0 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 2.0 109.285 178.48 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 50.83 82.75 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 2.78 109.249 -178.845 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.67 43.22 5.03 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.56 1.163 . . . . 1.72 111.04 175.294 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.6 tp10 -152.09 103.96 2.8 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.543 0.79 . . . . 3.0 110.284 177.918 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 113.06 3.7 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.401 1.737 . . . . 1.3 111.012 179.82 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -66.27 -42.05 89.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 3.2 109.334 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 160.37 -157.96 29.35 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.538 1.149 . . . . 1.06 111.018 179.767 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -117.22 145.58 43.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 0.764 . . . . 5.64 110.335 -174.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 6.7 t -124.32 150.02 28.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 2.09 109.309 176.01 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 54.6 m -135.31 143.66 46.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 2.33 110.007 179.175 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 69.9 m-85 -131.88 150.8 52.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.451 1.094 . . . . 3.71 111.011 -178.708 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.7 mt-10 -111.63 135.8 51.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 2.84 110.316 177.066 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -99.63 156.34 17.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 3.3 109.276 177.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 70.2 m-85 -111.63 64.54 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 3.11 110.977 178.023 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.17 -31.29 71.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 1.93 109.231 -176.461 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -60.85 -38.16 84.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 2.6 109.333 -177.741 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.73 -35.82 13.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 4.63 109.336 -172.788 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -137.77 76.93 39.96 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 1.94 109.281 -174.602 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 52.49 3.09 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.572 1.827 . . . . 2.95 110.959 175.529 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 30.2 mtmt -149.34 -64.16 0.22 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.513 1.133 . . . . 6.55 109.276 -177.789 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 2.3 m -71.72 -27.47 63.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.595 1.184 . . . . 2.13 110.398 -177.291 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.85 -37.53 62.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.108 . . . . 2.21 109.302 -178.816 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -54.55 -48.25 72.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.412 1.07 . . . . 3.06 110.235 -175.204 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 6.0 t-20 -55.12 -46.24 75.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 3.77 109.374 -176.348 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -67.18 -44.69 79.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 4.6 110.985 -177.804 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 17.7 tpt180 -60.69 -36.48 78.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.086 . . . . 6.1 110.331 179.374 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.87 -54.47 7.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 2.11 109.335 -176.189 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 33.7 mt -66.91 -25.35 66.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 2.92 109.288 -174.309 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 2.9 t -56.04 -38.37 70.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 3.11 110.056 179.579 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 8.8 t -107.32 10.89 29.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 2.98 110.325 -178.159 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . 0.518 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . 84.88 -60.17 4.83 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.439 1.087 . . . . 2.96 110.934 -179.587 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 13.3 tt0 57.21 -80.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.55 0.794 . . . . 8.55 110.273 -178.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.518 ' N ' ' O ' ' A' ' 42' ' ' GLY . 19.1 ttmt -73.24 -9.32 58.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 6.23 109.274 -176.066 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 125.83 -38.82 2.16 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.547 1.154 . . . . 4.2 111.011 177.117 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 22.7 p90 -116.38 179.15 4.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 0.774 . . . . 3.95 111.002 -175.265 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 153.12 -106.24 0.29 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.53 1.144 . . . . 3.16 111.051 -178.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 38.5 p90 -73.05 -19.67 61.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.774 . . . . 11.35 110.972 -175.684 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -73.79 73.47 1.57 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.49 1.119 . . . . 3.39 109.243 -174.425 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 52' ' ' CYS . . . -150.93 64.11 0.39 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.544 1.152 . . . . 3.24 110.998 174.472 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 3.5 p -44.01 96.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.565 0.803 . . . . 6.48 109.95 -168.724 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . 0.448 ' N ' ' O ' ' A' ' 50' ' ' GLY . 0.1 OUTLIER 175.2 -173.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 4.4 108.31 176.576 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 18.3 p90 -153.29 162.56 41.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 8.89 110.971 -178.858 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 17.3 m170 -78.36 -71.98 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 3.8 109.604 176.807 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 7.2 ptt-85 -164.55 153.02 12.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 6.28 110.369 179.49 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 59.9 mt -129.71 132.91 65.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.428 1.08 . . . . 1.69 109.336 -176.814 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 71.6 mt -131.14 128.4 22.18 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 2.03 109.294 177.033 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.87 137.45 22.04 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.452 1.764 . . . . 1.03 111.049 178.06 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.59 39.54 40.92 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.36 1.037 . . . . 0.94 110.975 177.733 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.4 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 1.9 t80 -157.26 -68.78 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 0.781 . . . . 3.19 110.954 176.757 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.4 ' HG3' ' CG ' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -175.91 171.35 2.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 2.23 110.95 -175.756 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 66.7 m -131.63 165.51 23.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.128 . . . . 2.48 108.3 172.122 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -161.37 167.95 24.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 6.96 110.344 -178.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 174.91 137.34 2.46 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.556 1.16 . . . . 2.92 110.991 178.336 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 176.88 -166.42 37.16 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 111.011 -0.836 . . . . 3.11 111.011 -178.733 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.0 t70 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.456 0.739 . . . . 5.4 109.266 -178.121 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 47.9 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.966 -0.383 . . . . 2.68 109.966 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -80.07 -34.96 15.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 3.75 109.339 -178.289 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 72.1 m-85 -84.58 -10.25 57.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.174 . . . . 4.46 111.006 -177.241 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 135.76 -46.62 1.02 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.438 1.086 . . . . 2.9 111.023 178.592 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . 0.404 ' OE1' ' NZ ' ' A' ' 82' ' ' LYS . 40.8 tt0 -165.71 -43.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.557 0.798 . . . . 3.59 110.278 -177.656 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.404 ' NZ ' ' OE1' ' A' ' 81' ' ' GLU . 5.3 ptpp? -155.3 172.81 17.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.596 1.185 . . . . 4.04 109.285 177.592 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 22.4 p90 -161.02 174.8 13.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 3.3 111.006 178.594 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -67.8 173.21 4.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 4.39 110.309 -172.244 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -96.66 -158.01 0.63 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 2.95 109.292 -177.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -142.04 -85.01 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 5.73 110.302 179.531 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 11.5 p30 -167.87 -177.42 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 2.97 109.308 -176.599 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 48.0 m-85 -128.25 41.5 3.48 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.587 1.179 . . . . 3.57 110.986 176.139 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 61.9 mt -61.34 -45.39 98.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.452 1.095 . . . . 2.21 109.323 178.703 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -77.9 133.38 38.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 3.89 109.296 -179.831 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -103.23 -171.3 1.92 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 5.08 109.311 -175.886 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 6.4 m-70 -111.39 86.03 2.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 3.65 109.567 179.206 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.9 p -63.75 -39.43 94.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 2.28 110.422 -177.108 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 161.51 -133.77 3.29 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.497 1.123 . . . . 0.78 110.976 -179.65 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 146.85 32.98 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.545 1.813 . . . . 0.76 110.996 179.644 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 90.65 25.9 24.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.423 1.077 . . . . 0.78 111.04 177.24 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.1 mm -121.72 125.32 73.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 0.75 . . . . 1.9 109.316 -178.515 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 8.2 tt -92.04 117.46 29.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.079 . . . . 3.15 109.264 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 27.2 m -121.13 165.0 15.99 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.405 1.066 . . . . 3.22 109.972 -179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 3.5 ttt -108.0 143.68 36.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 2.65 111.045 -174.902 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -96.52 137.74 35.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 1.68 109.353 175.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 4.0 p-10 -149.68 156.33 41.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 3.96 109.303 -173.778 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -120.2 20.52 12.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 2.03 109.343 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 158.71 178.25 32.55 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.565 1.166 . . . . 1.29 111.0 179.56 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 143.02 28.41 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.473 1.775 . . . . 1.9 111.008 178.483 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 39.8 m-80 52.5 34.27 15.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 4.2 109.276 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 67.4 m -134.84 84.67 2.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 3.51 110.473 -178.935 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -148.96 129.0 13.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 5.75 109.277 176.568 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -90.9 -80.76 1.39 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.491 1.12 . . . . 2.4 110.953 178.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 87.8 p -157.4 34.08 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 0.779 . . . . 3.38 109.982 177.013 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.5 mp0 -98.4 110.13 22.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 5.26 110.286 -176.272 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 19.7 p90 -123.9 154.99 38.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.095 . . . . 3.66 110.989 178.704 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 14.7 p90 -143.44 143.61 31.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 6.8 111.009 179.895 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 10.1 mt -98.24 117.37 43.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 1.89 109.32 -172.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 76.3 m -68.71 118.14 11.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 2.74 108.304 175.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 25.4 m -113.03 22.64 14.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.514 1.134 . . . . 2.18 110.408 178.005 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -170.86 177.82 3.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 1.92 109.287 179.065 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 1.8 tpmt? -59.93 119.54 7.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.414 1.071 . . . . 4.46 109.243 178.178 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.3 p -140.47 67.15 1.37 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.471 1.107 . . . . 2.54 110.429 -178.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -94.39 -2.75 51.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.413 1.071 . . . . 4.31 110.268 -174.103 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 13.1 p90 -89.85 -3.27 58.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 1.11 107.952 179.865 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 92.9 mt -103.94 -5.1 22.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 2.05 109.375 176.171 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 34.1 t0 -70.23 153.76 42.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 2.93 109.286 179.629 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 67.23 15.19 65.15 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.539 1.15 . . . . 2.43 111.065 179.75 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 47.1 mtmt -140.05 -57.96 0.55 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.455 0.738 . . . . 6.93 109.288 -177.12 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 1.5 m-70 -88.13 156.33 19.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 3.1 109.586 -179.27 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 43.1 t -95.86 128.46 47.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 1.82 109.278 -177.26 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 4.8 t -107.33 123.45 62.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 1.91 109.342 174.683 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 13.5 p90 -152.23 31.06 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 4.66 111.011 -172.545 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.55 160.14 30.3 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.486 1.116 . . . . 0.81 110.915 178.177 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 8.2 pttt -141.43 163.82 31.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.572 0.807 . . . . 4.82 109.269 177.445 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 45.5 t -93.76 131.39 40.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 1.63 109.302 -178.802 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 3.6 tppt? -89.97 -61.07 1.77 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 4.23 109.284 176.652 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 18.9 tt0 -147.37 146.41 29.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 4.03 110.309 -176.542 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 112.68 15.53 9.36 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.47 1.106 . . . . 1.2 110.967 178.443 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.1 -35.18 66.77 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.501 0.765 . . . . 2.52 111.015 175.691 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.25 -28.72 65.47 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.464 1.103 . . . . 4.85 109.278 -179.471 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 37.3 mm -74.4 -39.94 48.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 2.12 109.295 178.524 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 55.7 t -63.34 -38.17 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 1.97 109.353 175.502 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -62.12 -48.32 80.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.085 . . . . 3.46 110.276 176.475 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.51 -40.66 75.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 2.14 109.3 177.775 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 13.6 ttm -60.21 -51.58 68.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 2.54 111.007 179.758 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -67.66 -32.77 73.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 3.06 110.301 -174.767 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 3.2 mtp85 -64.61 -20.31 66.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.087 . . . . 6.31 110.283 -178.374 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -96.69 8.92 43.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 5.53 111.012 -177.937 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -77.59 -141.76 1.58 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.434 1.083 . . . . 1.92 111.01 177.515 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 4.5 m -153.18 -84.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 0.751 . . . . 3.39 109.997 174.228 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 51.4 ttm-85 -173.62 -53.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 8.47 110.266 -176.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 20.2 p-10 -73.07 -29.38 62.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.583 1.177 . . . . 4.55 109.34 -177.361 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 127.27 63.92 0.14 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.52 1.138 . . . . 2.54 111.008 177.129 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.59 159.61 37.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 0.762 . . . . 8.65 109.254 175.919 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 17.5 p -92.16 155.18 18.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 3.22 110.345 179.091 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 8.5 t -71.37 -16.3 62.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 4.19 109.974 -179.529 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 6.4 mtpm? -138.07 -106.01 0.18 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 5.57 109.294 173.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 17.3 mttp -145.79 166.35 26.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 6.43 109.296 175.519 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 9.2 tt -153.86 141.2 12.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 3.86 109.303 -179.355 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 1.9 p -142.92 142.17 31.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 2.41 110.436 -175.893 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 65.8 mt -74.77 116.41 17.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.474 1.109 . . . . 2.95 109.287 172.035 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -66.74 -65.3 0.7 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 2.11 109.264 177.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -165.68 165.44 18.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 3.99 109.306 -179.311 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 34.0 m -147.12 169.76 18.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 2.87 108.277 177.446 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -178.44 179.79 48.54 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 1.59 110.929 177.523 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -105.09 154.06 20.67 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 0.776 . . . . 4.36 110.294 -173.817 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 36.6 mt -114.1 158.77 20.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.413 1.07 . . . . 2.16 109.376 175.109 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 7.92 110.26 179.698 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 95.7 m-20 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.302 -0.629 . . . . 2.72 109.302 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.25 41.65 Favored 'Trans proline' 0 C--N 1.361 1.217 0 O-C-N 124.437 1.756 . . . . 2.99 110.988 -177.765 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.7 m -132.54 129.28 38.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 2.24 110.418 175.09 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.7 m -119.24 168.27 11.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 2.66 109.28 -174.391 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.8 p90 -145.64 150.5 36.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.112 . . . . 3.36 111.019 177.029 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 61.0 m-85 -142.64 144.78 32.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.577 1.173 . . . . 4.49 111.074 178.742 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -109.95 123.73 50.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 3.53 109.279 178.008 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.8 mp -91.45 137.0 22.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 3.06 109.303 -176.16 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -126.29 121.86 33.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 1.86 109.323 -179.584 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 98.6 t -104.31 95.38 3.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 2.44 109.3 177.609 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 51.21 84.34 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.556 1.16 . . . . 3.05 109.317 179.553 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.07 42.39 16.13 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 1.45 111.023 174.137 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 -154.01 124.63 3.45 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.524 0.779 . . . . 3.16 110.277 177.196 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 115.27 4.24 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.579 1.831 . . . . 1.45 110.996 179.052 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 34.6 tp -80.44 -41.03 25.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 2.88 109.369 -177.804 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 164.55 -166.24 37.8 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.49 1.119 . . . . 1.34 111.039 -179.597 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 33.7 ttp-105 -132.35 142.5 49.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 0.739 . . . . 7.77 110.278 -177.746 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 21.3 t -129.84 152.1 36.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 2.47 109.291 -178.722 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 69.5 m -132.7 148.76 52.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 2.61 109.998 177.618 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 50.9 m-85 -137.67 146.23 43.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.558 1.161 . . . . 3.56 110.979 -179.161 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 18.2 mt-10 -116.11 134.79 54.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 3.9 110.309 178.284 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -104.59 152.39 22.49 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.526 1.141 . . . . 3.91 109.271 -178.673 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 32.0 m-85 -103.75 85.18 2.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 3.45 111.009 178.685 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -73.16 -24.66 60.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.147 . . . . 1.94 109.303 -179.624 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.4 ' OD2' ' NZ ' ' A' ' 28' ' ' LYS . 26.8 t70 -58.41 -43.18 88.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 2.4 109.306 -179.606 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.4 ' NZ ' ' OD2' ' A' ' 27' ' ' ASP . 6.0 mptp? -94.26 -38.71 10.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.55 1.156 . . . . 4.13 109.345 -175.091 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -130.56 85.56 55.73 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 2.73 109.355 -176.403 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -56.42 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.534 1.807 . . . . 2.34 111.003 -171.238 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 10.1 tttm -65.34 -34.16 77.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 5.7 109.316 -170.829 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 39.2 m -74.92 -30.2 61.19 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 1.8 110.347 -177.808 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.52 -31.91 53.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 1.16 . . . . 1.71 109.313 176.873 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.9 tp10 -67.45 -51.55 50.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 3.75 110.298 -178.126 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 79.3 m-20 -55.56 -37.25 67.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 4.66 109.329 -179.145 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 34.5 t80 -72.8 -44.74 61.15 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 5.12 110.938 179.762 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 15.0 ttp180 -57.87 -39.05 76.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 5.46 110.273 178.497 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -57.55 -41.75 81.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 2.02 109.333 -175.701 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 26.5 mt -52.32 -46.75 66.15 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.426 1.079 . . . . 2.46 109.3 -175.644 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 22.7 t -60.25 -26.48 66.47 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.524 1.14 . . . . 3.32 109.995 -172.893 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 4.9 t -131.68 43.05 3.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 4.51 110.41 179.202 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -89.86 65.63 2.93 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.518 1.136 . . . . 3.25 110.991 -164.876 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -68.52 58.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 0.793 . . . . 6.96 110.26 165.187 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.6 ttpt 174.42 -37.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.565 1.166 . . . . 4.22 109.233 -161.164 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . 0.67 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -153.05 38.18 0.74 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.492 1.12 . . . . 5.06 110.988 -179.543 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.67 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 30.2 p90 47.6 -173.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 0.778 . . . . 5.46 111.023 173.558 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -153.63 -169.12 18.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.485 1.116 . . . . 2.33 111.013 -175.809 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 98.5 m-85 -79.7 61.11 3.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 0.753 . . . . 6.85 110.97 -177.419 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . 0.481 ' NZ ' ' OD2' ' A' ' 160' ' ' ASP . 39.2 tptt -102.39 98.22 8.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 3.51 109.349 -178.85 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.559 ' O ' ' N ' ' A' ' 52' ' ' CYS . . . 103.58 -54.74 0.66 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.605 1.191 . . . . 4.47 110.988 -174.888 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' SER . . . . . 0.434 ' O ' ' CB ' ' A' ' 52' ' ' CYS . 3.6 m 56.03 -79.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 6.8 109.995 -178.253 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . 0.559 ' N ' ' O ' ' A' ' 50' ' ' GLY . 1.6 t 83.1 164.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 4.49 108.346 -178.772 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 36.7 p90 -59.09 170.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.538 1.149 . . . . 10.18 111.048 -178.893 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 22.1 t-160 -159.05 -58.72 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 3.4 109.595 -177.534 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 10.6 ttm-85 -163.98 72.68 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 4.81 110.285 179.55 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 27.8 mt -89.39 127.42 42.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 1.71 109.316 178.913 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.411 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 37.7 mt -136.58 123.53 14.11 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 1.99 109.302 177.655 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . 0.411 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -74.93 120.77 6.23 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.484 1.781 . . . . 1.14 111.072 -178.917 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 91.58 37.97 6.0 Favored Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.431 1.082 . . . . 1.08 111.032 -179.299 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 2.6 t80 -159.66 -65.41 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 0.742 . . . . 3.21 111.0 176.117 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.449 ' HG2' ' N ' ' A' ' 62' ' ' CYS . 0.0 OUTLIER -161.83 166.61 26.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 2.57 110.996 -175.902 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . 0.449 ' N ' ' HG2' ' A' ' 61' ' ' MET . 0.7 OUTLIER -145.27 138.62 26.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 2.92 108.318 173.444 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . 0.603 ' CG ' ' HA ' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -178.15 -154.09 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 7.55 110.294 173.181 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . 0.46 ' H ' ' NE2' ' A' ' 63' ' ' GLN . . . -152.96 -146.5 4.38 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.507 1.129 . . . . 2.58 110.963 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 119.45 -178.0 16.49 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.025 -0.83 . . . . 3.04 111.025 173.533 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 98.9 m-20 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.515 0.773 . . . . 5.87 109.323 -178.894 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 5.2 m . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.957 -0.386 . . . . 4.05 109.957 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -85.65 -0.38 6.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 4.06 109.285 -177.196 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -94.44 -7.44 41.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.458 1.099 . . . . 5.03 111.043 176.655 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 119.7 55.62 0.25 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.469 1.106 . . . . 3.37 111.014 -177.64 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 80.22 -51.25 0.36 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.541 0.789 . . . . 6.21 110.31 175.695 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 50.3 mttt -134.77 170.29 16.07 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.395 1.06 . . . . 7.52 109.238 -176.915 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 4.3 p90 -167.91 -179.66 4.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 3.43 111.015 174.792 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -60.54 165.47 3.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 3.5 110.27 -174.431 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -96.0 172.17 8.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 3.35 109.261 179.686 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -110.95 -63.89 1.35 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.501 1.126 . . . . 3.57 110.311 179.803 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -177.23 165.76 2.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 2.74 109.282 -179.097 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 74.8 m-85 -116.47 45.37 1.81 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.159 . . . . 3.24 111.046 177.615 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 35.0 mt -66.56 -45.82 87.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.155 . . . . 2.17 109.307 -179.136 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.6 mp -75.91 159.47 30.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 3.61 109.274 -176.716 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 16.0 mmmt -118.94 179.75 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 4.39 109.295 -172.864 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . 0.415 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 8.9 m80 -109.45 88.28 2.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 3.3 109.614 171.307 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 19.8 p -75.33 -17.87 60.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 2.19 110.402 -172.032 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 146.09 -140.97 9.22 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.532 1.145 . . . . 1.13 111.056 179.725 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 159.02 41.69 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.561 1.821 . . . . 1.12 111.026 -178.081 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 83.18 16.59 69.06 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.529 1.143 . . . . 1.23 111.004 178.456 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.4 mm -109.15 131.47 59.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 0.755 . . . . 2.01 109.356 -176.527 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 3.2 tt -93.74 95.35 9.1 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.448 1.092 . . . . 2.79 109.297 178.276 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.6 t -104.04 158.29 16.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.109 . . . . 2.6 110.047 -174.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 7.9 mmm -108.35 134.41 51.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 3.23 111.056 -175.763 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -72.42 150.63 43.19 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.469 1.106 . . . . 1.93 109.326 176.151 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 25.9 t-20 -155.63 136.48 13.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 4.12 109.305 -172.438 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -120.45 23.08 11.03 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.563 1.165 . . . . 2.34 109.286 -173.705 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 134.34 -161.06 24.37 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 1.45 111.012 -177.777 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 125.32 9.24 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.534 1.807 . . . . 1.83 111.019 -178.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 18.8 m-20 63.02 45.75 5.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 3.62 109.399 178.38 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 16.1 p -126.35 4.68 6.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 3.93 110.44 175.836 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . 0.507 ' H ' ' ND2' ' A' ' 108' ' ' ASN . 2.3 p30 -71.28 87.84 0.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 4.82 109.394 -176.284 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -67.47 151.6 52.29 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.484 1.115 . . . . 4.56 110.984 -178.884 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 66.1 m -52.4 -29.73 25.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.785 . . . . 5.26 110.01 177.718 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 95.4 mm-40 -59.8 141.83 54.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 8.4 110.289 177.233 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . 0.526 ' O ' ' CD1' ' A' ' 113' ' ' PHE . 31.1 p90 -128.1 -171.39 2.44 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.585 1.178 . . . . 5.45 110.968 -175.624 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.603 ' HA ' ' CG ' ' A' ' 63' ' ' GLN . 59.0 m-85 -156.41 138.91 14.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.549 1.156 . . . . 6.72 111.094 172.321 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 6.3 mt -88.84 86.93 2.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 2.39 109.319 -177.912 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 17.3 p -60.8 110.34 1.29 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 2.56 108.31 174.816 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 20.5 m -107.89 46.69 0.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 2.65 110.407 -175.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -178.26 172.96 1.48 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.143 . . . . 1.55 109.316 177.34 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 27.6 tttt -61.07 115.89 4.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.116 . . . . 5.99 109.317 -179.896 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.4 p -134.58 83.67 2.05 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.123 . . . . 2.26 110.446 -179.466 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -91.77 -10.83 38.54 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.438 1.086 . . . . 4.2 110.282 -172.416 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 21.4 p90 -92.22 1.65 57.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 1.13 107.999 -177.451 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.3 mt -110.07 -1.73 17.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 1.78 109.304 173.333 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 30.6 t70 -63.49 -51.96 63.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 2.37 109.297 -172.035 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -103.07 56.76 0.59 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.461 1.101 . . . . 2.55 110.963 -178.361 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.8 ttpm? -163.5 -49.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 0.784 . . . . 6.07 109.338 -176.792 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -91.84 161.64 14.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 3.47 109.564 -179.303 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 86.4 t -110.21 139.94 31.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 2.11 109.322 178.014 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . 0.415 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 6.2 t -116.49 134.59 59.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 1.7 109.309 178.245 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 5.6 p90 -151.61 27.56 0.64 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 4.64 111.039 -177.444 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.27 164.36 36.76 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.532 1.145 . . . . 0.91 110.998 -179.911 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 14.2 ttpp -146.13 140.15 26.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.425 0.721 . . . . 3.93 109.361 179.07 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 40.7 t -75.53 128.67 37.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 2.12 109.334 179.878 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 8.2 ttmm -93.91 -68.71 0.79 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 4.08 109.262 177.629 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 41.2 mt-10 -138.56 155.34 48.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 2.62 110.313 -178.703 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 103.66 1.56 46.45 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.472 1.108 . . . . 1.34 110.978 177.072 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 20.3 ptm -68.35 -16.37 63.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 0.735 . . . . 3.03 111.0 -175.895 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.4 p30 -71.83 -25.87 62.15 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.525 1.14 . . . . 3.94 109.269 179.372 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.4 mm -76.66 -34.02 22.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 2.34 109.34 174.245 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 85.5 t -68.04 -40.8 83.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 2.26 109.261 178.217 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 3.7 tp10 -60.03 -42.79 95.17 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 3.94 110.332 176.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.51 -39.78 95.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 2.11 109.304 178.749 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 34.0 ttp -68.02 -29.34 68.32 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.455 1.097 . . . . 2.4 110.996 -179.509 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -73.22 -45.63 55.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 3.02 110.28 177.646 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 9.6 tpt180 -63.4 -26.53 68.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 6.98 110.241 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 3.6 m-30 -79.94 -5.26 55.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 3.94 110.981 -176.913 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -81.21 -144.22 4.08 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 1.83 110.919 179.041 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 17.1 m -146.8 -85.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 3.28 110.048 179.423 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 15.4 ttm-85 -179.29 -44.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.166 . . . . 9.82 110.258 -176.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 10.0 p30 -65.48 -21.14 66.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 4.29 109.272 -178.768 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 129.74 -40.69 1.64 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.459 1.099 . . . . 3.17 111.052 176.679 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 59.1 mtpt -80.35 168.52 18.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 0.741 . . . . 5.43 109.284 179.027 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 1.4 p -105.25 -179.24 3.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 3.2 110.428 179.126 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 42.5 m -99.26 17.75 19.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 4.21 110.019 175.422 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -158.43 -152.79 0.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.439 1.087 . . . . 6.77 109.356 -178.318 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 52.4 mtmt -124.94 101.05 6.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 5.39 109.31 -175.464 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 18.5 mt -104.12 116.4 47.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.571 1.169 . . . . 2.72 109.268 178.892 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 22.6 p -138.44 154.96 48.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 2.43 110.375 -178.737 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 61.8 mt -88.14 127.83 40.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 3.06 109.287 175.58 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -70.1 -53.59 16.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 2.08 109.3 -175.279 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . 0.481 ' OD2' ' NZ ' ' A' ' 49' ' ' LYS . 6.3 m-20 -147.34 172.87 13.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.173 . . . . 3.21 109.265 -174.677 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 6.0 p -146.21 156.32 43.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 3.79 108.232 -179.871 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -170.48 -173.21 37.57 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.431 1.082 . . . . 1.46 111.0 177.392 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.5 tt0 -138.62 140.63 39.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.437 0.728 . . . . 3.07 110.307 -177.037 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 22.5 mt -101.53 59.48 0.87 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 1.118 . . . . 2.05 109.305 -179.479 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 6.76 110.345 -179.605 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 82.2 m-20 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.359 -0.608 . . . . 2.41 109.359 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 175.54 11.09 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.54 1.811 . . . . 1.75 110.97 178.694 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 39.1 m -132.87 157.45 45.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 2.29 110.331 -171.593 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 29.2 m -134.23 171.43 17.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 2.03 109.369 169.804 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 23.4 p90 -157.73 141.57 15.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 3.99 111.036 175.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 84.4 m-85 -128.68 138.7 52.29 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 4.76 110.999 176.859 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 10.9 t0 -93.99 123.52 37.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 2.51 109.32 -176.532 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.4 mp -96.06 120.75 45.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.415 1.072 . . . . 2.39 109.289 179.453 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -115.87 123.11 47.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 2.22 109.307 179.194 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 28.8 t -95.53 97.23 6.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.545 1.153 . . . . 2.0 109.322 -179.403 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER 60.22 78.86 0.26 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 2.54 109.275 176.627 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.06 38.26 10.72 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.495 1.122 . . . . 1.52 110.99 176.578 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -148.96 117.71 3.92 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 3.56 110.311 177.505 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 116.39 4.57 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.554 1.818 . . . . 1.05 110.964 -177.092 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 9.2 tp -81.08 -42.2 21.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 3.24 109.326 -177.398 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 153.7 174.72 24.23 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.505 1.128 . . . . 0.97 111.036 177.172 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.0 mtt-85 -107.33 133.59 51.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 0.773 . . . . 6.01 110.287 -178.368 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.401 ' O ' ' CB ' ' A' ' 21' ' ' SER . 56.1 t -89.2 -59.87 2.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 3.41 109.322 -173.49 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.401 ' CB ' ' O ' ' A' ' 20' ' ' VAL . 0.7 OUTLIER 77.55 123.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 2.74 109.947 -178.541 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 24.3 m-85 -127.26 141.32 51.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 3.65 110.958 -177.025 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 31.3 mt-10 -90.16 146.98 23.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 2.5 110.257 176.239 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 22.9 mt -128.46 124.7 36.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.448 1.092 . . . . 3.19 109.366 -177.779 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 76.7 m-85 -80.89 67.72 6.9 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.49 1.119 . . . . 3.42 110.978 178.701 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.5 -26.65 68.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 1.71 109.285 -177.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 30.6 t70 -56.85 -33.38 66.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 2.85 109.297 179.047 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.1 mptt -91.21 -43.27 9.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 4.69 109.275 -178.331 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.522 HG13 ' CE2' ' A' ' 129' ' ' PHE . 17.2 m -139.2 78.2 28.82 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 2.52 109.312 -169.743 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -14.95 20.92 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.484 1.781 . . . . 3.01 110.998 -177.811 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 4.0 mmpt? -84.87 -42.02 15.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 8.15 109.321 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.4 m -71.57 -35.72 70.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 1.76 110.332 -179.192 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -68.87 -32.09 71.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 2.35 109.24 179.333 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 18.3 tt0 -49.59 -40.3 38.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 3.65 110.337 -178.58 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 70.9 m-80 -52.41 -61.75 2.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 3.71 109.319 179.11 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 57.0 m-85 -57.74 -40.91 80.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 5.29 110.96 -177.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 20.1 tpp180 -60.86 -50.65 72.55 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.488 1.117 . . . . 6.35 110.213 -176.122 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -75.58 -36.5 60.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.113 . . . . 2.05 109.242 -171.523 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 62.6 mt -69.93 -25.95 63.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 2.31 109.274 -170.295 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 44.5 t -71.05 -55.85 7.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 4.21 109.921 179.342 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 10.1 t -83.39 -5.24 59.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 2.97 110.362 -173.745 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 68.49 28.23 73.34 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.491 1.12 . . . . 2.69 110.977 177.516 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 35.3 tt0 -52.29 -43.79 64.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 7.58 110.313 -179.41 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.74 -7.34 59.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 5.03 109.257 -171.44 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 121.16 -24.26 7.42 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.454 1.096 . . . . 3.79 111.02 173.087 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.8 p90 -133.59 166.53 22.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.421 0.718 . . . . 3.83 111.015 -175.606 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -170.04 -174.73 38.45 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.447 1.092 . . . . 2.64 111.021 -176.665 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -82.88 62.32 6.4 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.489 0.758 . . . . 6.95 110.973 -178.929 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 3.0 mmtt -124.44 88.13 2.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 4.37 109.283 179.52 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.22 -38.5 0.41 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.469 1.106 . . . . 3.16 110.955 -179.046 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 36.4 t -145.01 158.13 43.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.505 0.768 . . . . 5.91 110.036 178.326 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . 0.49 ' SG ' ' CD2' ' A' ' 53' ' ' PHE . 37.7 t -112.11 -67.89 0.97 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 8.04 108.263 -175.47 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.49 ' CD2' ' SG ' ' A' ' 52' ' ' CYS . 22.8 m-85 -135.92 166.38 23.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 9.53 111.016 -175.916 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 43.9 p-80 -147.65 22.92 1.13 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 1.072 . . . . 4.33 109.589 175.014 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -172.33 104.32 0.17 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 5.42 110.308 -178.159 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 6.9 mt -127.55 128.08 69.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 1.93 109.299 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 92.5 mt -130.22 120.9 19.31 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 1.9 109.292 174.842 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 121.56 6.65 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.49 1.784 . . . . 1.02 110.967 -173.148 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 84.68 36.45 11.83 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.469 1.106 . . . . 0.91 111.034 178.138 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.621 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 5.4 t80 -153.21 -61.01 0.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 0.76 . . . . 3.59 110.947 176.349 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.621 ' HG3' ' CG ' ' A' ' 60' ' ' PHE . 0.1 OUTLIER -175.38 175.87 2.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 3.01 111.0 179.503 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 49.9 t -132.43 124.53 28.81 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.145 . . . . 4.17 108.281 171.305 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -108.61 145.55 34.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 8.03 110.299 -175.049 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -130.82 -164.5 11.27 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.497 1.123 . . . . 3.9 111.075 173.785 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 128.52 101.36 1.04 Allowed Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.002 -0.839 . . . . 4.09 111.002 178.102 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.419 0.717 . . . . 5.66 109.302 -179.187 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.4 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.001 -0.37 . . . . 2.69 110.001 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 18.1 pt -102.08 4.15 10.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 2.72 109.235 -179.652 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 49.2 m-85 -119.56 19.65 12.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 4.2 110.976 -175.856 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . 0.422 ' O ' ' HB2' ' A' ' 81' ' ' GLU . . . 102.44 52.27 1.0 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.476 1.11 . . . . 3.7 110.974 176.093 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . 0.422 ' HB2' ' O ' ' A' ' 80' ' ' GLY . 30.6 mt-10 78.43 -49.51 0.46 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.579 0.811 . . . . 3.98 110.259 174.5 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.4 mptt -113.23 -179.1 3.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 5.25 109.328 -179.337 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . 0.46 ' CE2' ' O ' ' A' ' 84' ' ' GLU . 9.1 t80 -162.41 138.11 7.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.521 1.138 . . . . 3.74 110.949 -178.432 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.46 ' O ' ' CE2' ' A' ' 83' ' ' PHE . 39.5 mt-10 -69.74 169.31 13.17 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 3.71 110.338 179.4 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 18.0 m-20 -96.62 141.99 29.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 2.7 109.256 177.474 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.5 tm-20 -82.91 -61.31 1.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 4.27 110.386 -178.089 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 13.2 p30 -172.29 -178.43 2.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 2.67 109.286 179.652 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 68.8 m-85 -132.08 42.07 3.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 3.01 110.984 176.902 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 53.6 mt -61.18 -41.44 89.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.128 . . . . 2.01 109.264 178.459 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 7.0 mp -80.78 167.82 19.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 3.65 109.258 -178.592 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.9 mtpm? -129.92 179.7 5.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.551 1.157 . . . . 4.3 109.296 -174.631 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 1.9 m80 -99.64 86.14 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 4.08 109.594 170.78 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 6.3 p -65.83 -29.02 69.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.563 1.164 . . . . 1.65 110.368 -173.637 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 154.5 -137.57 5.75 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.483 1.114 . . . . 0.51 111.0 179.498 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 151.62 39.37 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.5 1.79 . . . . 0.52 111.018 -177.824 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 79.41 33.6 34.72 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.446 1.091 . . . . 0.76 111.039 177.6 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 4.0 mm -113.29 132.7 61.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 0.743 . . . . 1.67 109.288 -179.594 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.6 tp -98.1 140.36 32.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.451 1.094 . . . . 3.25 109.34 179.331 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 99' ' ' SER . . . . . 0.495 ' OG ' ' N ' ' A' ' 100' ' ' MET . 6.2 t -158.18 -177.89 6.89 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.12 . . . . 3.1 109.962 -173.905 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 100' ' ' MET . . . . . 0.495 ' N ' ' OG ' ' A' ' 99' ' ' SER . 88.6 mtp -134.73 118.3 16.95 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.437 1.086 . . . . 2.47 110.975 -173.129 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -73.5 158.26 35.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.69 109.236 178.677 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -146.45 162.88 37.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 3.49 109.257 -175.016 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -131.21 39.02 3.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 2.39 109.27 -179.17 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 141.05 -176.83 21.37 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.445 1.091 . . . . 1.58 111.019 177.369 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 124.96 9.01 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.496 1.787 . . . . 2.22 110.98 -179.595 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 31.8 m-20 53.78 28.84 8.75 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.42 1.075 . . . . 4.01 109.342 178.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 107' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 108' ' ' ASN . 1.8 m -103.72 -6.46 21.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 3.32 110.436 178.758 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 107' ' ' THR . 1.4 m-20 -40.7 113.56 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 4.6 109.277 -177.093 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -74.21 -86.03 0.26 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.52 1.138 . . . . 2.79 110.985 175.218 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 5.1 m -162.78 -93.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.587 0.816 . . . . 3.41 109.955 174.455 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER 38.09 -158.68 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 6.35 110.262 -172.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 32.4 p90 -164.85 165.18 20.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 4.82 111.103 166.722 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 55.1 t80 -132.97 110.65 10.41 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.519 1.137 . . . . 6.39 111.002 -170.44 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 14.6 mt -96.07 110.34 24.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 2.15 109.257 174.863 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -87.03 126.35 34.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.566 1.166 . . . . 3.46 108.34 -179.533 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.5 m -109.16 28.13 8.82 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 2.33 110.413 178.061 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.37 178.85 2.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 1.87 109.262 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 16.0 tttm -85.8 120.31 27.08 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.476 1.11 . . . . 4.5 109.277 -178.244 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 74.0 p -132.42 89.21 2.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.459 1.099 . . . . 2.11 110.398 176.77 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.5 pm0 -80.54 -12.75 59.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.102 . . . . 3.36 110.284 -173.465 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 10.8 p90 -91.31 1.3 57.21 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.994 -1.113 . . . . 1.28 107.994 -177.404 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 41.1 mt -124.36 24.18 8.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 1.78 109.37 175.323 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -80.63 -53.08 6.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 3.05 109.308 -172.584 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -104.55 61.81 0.39 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.531 1.144 . . . . 2.01 111.033 -172.079 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.7 tppt? -164.06 -51.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 0.741 . . . . 6.12 109.341 -176.644 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 2.2 m-70 -89.24 -1.57 58.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.429 1.081 . . . . 3.87 109.551 -166.336 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . 0.561 ' CG1' ' CE2' ' A' ' 129' ' ' PHE . 92.7 t 64.84 138.55 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 2.18 109.344 177.907 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . 0.55 ' O ' ' CD1' ' A' ' 129' ' ' PHE . 17.9 t -131.83 118.99 40.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 2.03 109.268 175.648 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.561 ' CE2' ' CG1' ' A' ' 127' ' ' VAL . 16.3 m-85 -150.76 34.0 0.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 10.24 110.988 -178.88 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.69 169.36 42.43 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.497 1.123 . . . . 0.86 110.97 176.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 8.5 pttp -155.76 166.33 33.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 3.96 109.318 178.85 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 64.2 t -76.84 144.97 10.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.534 1.146 . . . . 2.27 109.301 176.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . 0.433 ' NZ ' ' OE1' ' A' ' 134' ' ' GLU . 27.4 tptp -80.71 -84.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 4.88 109.331 178.476 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . 0.433 ' OE1' ' NZ ' ' A' ' 133' ' ' LYS . 44.2 mt-10 -148.86 54.34 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 3.88 110.247 -177.015 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -142.04 29.21 2.21 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.535 1.147 . . . . 1.75 110.994 -176.371 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 88.7 mmm -63.32 -23.61 67.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 0.785 . . . . 2.22 110.98 178.461 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 16.6 t-20 -62.15 -39.52 92.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 4.28 109.341 179.56 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.8 mp -75.31 -34.85 31.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 2.84 109.288 -178.333 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 54.0 t -65.29 -39.35 85.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.578 1.174 . . . . 2.16 109.332 177.255 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 14.4 tp10 -74.67 -32.38 62.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 3.46 110.301 -178.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.12 -59.77 4.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.118 . . . . 1.87 109.394 -179.282 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 11.4 ptt? -62.24 -22.06 65.66 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.431 1.082 . . . . 3.42 111.002 -174.463 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -62.98 -39.0 93.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.133 . . . . 3.55 110.35 176.656 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 73.0 mmt-85 -77.7 -25.52 49.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 7.94 110.318 -174.84 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -74.75 -14.69 60.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 3.83 110.954 177.346 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -87.54 -158.04 32.26 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.549 1.156 . . . . 1.62 111.039 174.613 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 99.2 p -159.32 164.33 34.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 0.769 . . . . 3.8 109.971 -179.606 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 4.3 ttt85 -86.04 -14.03 45.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 11.68 110.269 -174.334 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -81.42 -22.31 38.32 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.53 1.144 . . . . 3.85 109.299 -175.578 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 143.97 77.1 0.03 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.473 1.108 . . . . 2.82 110.999 174.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 77.11 167.77 0.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 0.744 . . . . 4.75 109.233 162.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 14.3 t -67.84 -173.65 0.37 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 3.92 110.431 178.424 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 46.2 p -148.69 52.35 0.99 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 5.2 110.022 -174.179 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -138.75 -103.49 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 6.12 109.288 174.436 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 3.0 ptmm? -166.32 70.96 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 5.73 109.344 -178.572 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 14.6 tt -75.27 129.79 36.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.579 1.174 . . . . 4.07 109.274 177.642 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -143.91 162.49 35.99 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.529 1.143 . . . . 3.84 110.345 -176.711 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 12.0 mt -89.31 125.77 42.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 2.15 109.28 176.132 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.33 -48.36 78.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 2.11 109.303 178.726 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -170.52 161.11 7.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 3.67 109.359 176.323 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 56.0 m -92.08 167.73 11.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 3.14 108.263 178.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -148.32 140.92 8.66 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.529 1.143 . . . . 2.93 111.036 -174.383 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 28.0 tt0 -134.64 124.33 25.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 0.776 . . . . 4.03 110.265 -177.518 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 9.0 mt -116.73 87.22 2.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 2.66 109.328 176.653 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.154 . . . . 5.6 110.349 -178.926 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 76.0 m-20 . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.27 -0.641 . . . . 3.02 109.27 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 131.27 14.12 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.462 1.77 . . . . 1.81 110.988 -178.579 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.3 m -87.21 163.46 16.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.092 . . . . 2.1 110.432 -171.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 13.7 m -134.53 161.85 39.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.473 1.108 . . . . 2.18 109.352 167.727 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 6.1 p90 -127.37 146.61 50.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 3.77 110.969 -177.111 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -137.67 110.49 7.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 4.55 110.928 175.493 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -85.82 136.91 33.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 2.8 109.287 -174.766 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 10.3 mm -105.5 147.01 11.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.406 1.066 . . . . 2.44 109.305 -175.247 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -140.64 101.74 4.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 2.2 109.252 177.352 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 74.2 t -78.98 95.27 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 2.12 109.352 178.128 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . 0.414 ' OD2' ' NZ ' ' A' ' 155' ' ' LYS . 4.2 m-20 46.52 83.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 2.87 109.27 -178.308 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.0 42.48 15.79 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.512 1.132 . . . . 1.37 110.967 175.659 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.6 tm-20 -154.89 115.34 2.39 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.495 0.762 . . . . 3.67 110.261 178.377 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 105.4 2.08 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.571 1.827 . . . . 1.27 111.007 -177.1 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 45.8 tp -76.86 -43.42 36.12 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.557 1.16 . . . . 3.36 109.299 -179.272 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 175.21 -161.3 30.45 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.458 1.099 . . . . 1.48 110.919 -178.725 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 10.4 ttp85 -152.21 129.88 11.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 0.791 . . . . 5.87 110.295 -174.55 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 10.6 t -108.08 150.5 10.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.145 . . . . 2.03 109.277 -176.21 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 88.8 p -131.73 147.61 52.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 2.23 109.973 -178.692 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 20.0 m-85 -133.3 121.71 22.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 3.69 111.077 179.391 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.9 pt-20 -58.03 -26.38 62.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.508 1.13 . . . . 3.61 110.273 -176.461 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.8 mt 56.17 112.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.499 1.124 . . . . 3.06 109.219 -172.037 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 19.2 m-85 -76.73 74.49 3.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 3.65 110.969 177.043 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.83 -24.67 55.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.589 1.181 . . . . 1.9 109.355 -179.147 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 36.1 t0 -91.93 43.73 1.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 2.72 109.307 -178.433 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.9 mttt -167.04 -50.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 4.48 109.327 178.828 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -136.35 77.72 46.82 Favored Pre-proline 0 C--N 1.324 -0.535 0 O-C-N 124.493 1.12 . . . . 2.07 109.329 177.845 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.94 -37.25 2.15 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 2.56 110.964 -175.318 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.41 -24.14 64.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.093 . . . . 6.25 109.264 -173.863 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 17.6 m -88.93 -43.98 10.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 2.16 110.38 177.203 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.11 -35.09 72.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 1.97 109.306 -179.427 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -51.2 -39.76 57.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 3.16 110.256 -178.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 28.2 t-20 -51.16 -49.6 60.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 1.164 . . . . 4.19 109.251 -178.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 7.5 t80 -74.86 -42.86 57.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 5.07 111.02 -177.768 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 16.4 tpt180 -54.43 -43.44 71.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 5.85 110.296 -176.04 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -77.12 -43.01 35.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.502 1.126 . . . . 1.94 109.361 -173.254 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 90.9 mt -71.65 -19.19 62.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.428 1.08 . . . . 2.26 109.286 -173.148 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 39.1 m -55.52 -54.9 38.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 3.21 110.021 179.349 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 12.2 t -98.3 -11.63 22.37 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.434 1.084 . . . . 3.83 110.408 179.578 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 80.64 22.38 62.15 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.498 1.124 . . . . 2.94 111.035 173.415 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.32 78.52 0.25 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.561 0.801 . . . . 7.43 110.298 176.69 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.5 mmtt -177.57 -41.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.598 1.186 . . . . 4.91 109.298 -173.687 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 154.59 -32.08 0.69 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.524 1.14 . . . . 4.08 111.009 -177.253 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 14.2 p90 -149.73 171.78 16.16 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.516 0.774 . . . . 4.71 111.057 176.647 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -172.52 -170.2 36.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.531 1.144 . . . . 3.06 111.013 -177.146 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 5.5 m-85 -89.96 67.48 7.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 0.755 . . . . 7.84 111.046 -177.353 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.71 44.14 2.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 4.06 109.325 177.074 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -177.69 48.43 0.1 OUTLIER Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.501 1.126 . . . . 3.25 111.002 -178.447 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 55.0 p -154.86 165.81 35.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.422 0.719 . . . . 4.32 109.984 178.698 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . 0.615 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 6.3 p -142.44 123.24 14.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.09 . . . . 5.47 108.271 -176.566 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.615 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 38.2 p90 42.08 -172.15 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.488 1.117 . . . . 9.61 110.912 -177.179 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 13.7 t60 -167.58 -58.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 4.64 109.651 179.151 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 35.8 ttt85 -170.75 116.38 0.47 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.568 1.168 . . . . 5.82 110.328 174.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 4.8 mt -127.47 112.15 27.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.58 1.175 . . . . 3.0 109.26 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 48.8 mt -104.67 131.98 21.34 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 2.11 109.355 178.336 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 106.26 2.23 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.458 1.767 . . . . 1.25 111.007 178.639 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 95.75 44.9 3.03 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.557 1.161 . . . . 1.25 111.002 175.036 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.408 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 7.2 t80 -158.96 -63.33 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.763 . . . . 3.23 111.054 173.596 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.408 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -161.64 160.03 28.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 2.33 110.993 177.009 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 80.6 m -141.5 142.01 33.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 4.13 108.271 -173.125 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . 0.51 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 27.5 tp60 -170.72 -133.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.095 . . . . 8.87 110.297 176.733 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 137.75 158.76 7.95 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.521 1.138 . . . . 3.61 110.946 -174.778 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 84.7 138.16 4.02 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 4.87 111.027 -178.853 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 18.5 p-10 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.521 0.777 . . . . 5.47 109.342 -174.909 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.5 p . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.005 -0.369 . . . . 3.27 110.005 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 7.4 pt -79.48 -16.73 13.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 3.99 109.33 -179.617 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 94.1 m-85 -97.95 -8.34 28.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 4.13 110.99 179.158 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 149.17 -106.48 0.33 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.496 1.123 . . . . 2.27 111.003 -178.047 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -108.7 -32.6 7.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 0.76 . . . . 3.57 110.293 175.13 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.2 ptmt -151.9 173.09 15.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 7.01 109.288 -177.687 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 36.4 p90 -160.98 166.72 27.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.582 1.176 . . . . 3.68 111.045 174.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 4.9 pm0 -66.03 178.38 1.14 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 3.25 110.359 -173.584 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 17.6 t0 -99.13 173.88 6.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 3.27 109.294 178.501 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -107.61 -72.76 0.71 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 4.48 110.278 176.199 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -178.67 163.92 1.53 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 2.93 109.244 177.659 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 52.0 m-85 -102.62 47.9 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 3.71 110.984 178.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 47.3 mt -64.11 -27.46 42.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 2.19 109.314 176.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -81.13 170.61 15.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 3.36 109.225 179.472 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -138.78 179.5 6.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 4.33 109.315 177.856 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . 0.566 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 8.3 m170 -113.98 86.45 2.41 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.451 1.094 . . . . 3.68 109.685 178.295 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -70.34 -32.54 70.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 1.91 110.388 -172.356 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 158.55 -143.38 9.26 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.575 1.172 . . . . 0.56 110.92 -177.727 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.87 27.2 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.523 1.802 . . . . 0.8 110.947 179.349 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.94 43.05 3.94 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.51 1.131 . . . . 1.11 111.013 -173.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.6 mm -134.89 114.49 17.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 0.78 . . . . 1.88 109.289 -176.654 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 14.6 tp -82.22 88.26 6.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.574 1.171 . . . . 2.83 109.282 178.733 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 99' ' ' SER . . . . . 0.476 ' OG ' ' N ' ' A' ' 100' ' ' MET . 21.4 t -86.02 -173.82 4.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 2.49 110.008 -178.616 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 100' ' ' MET . . . . . 0.476 ' N ' ' OG ' ' A' ' 99' ' ' SER . 0.9 OUTLIER -141.45 137.62 32.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.419 1.074 . . . . 2.82 111.016 -170.881 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -98.96 140.85 32.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.539 1.149 . . . . 1.71 109.324 -179.456 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 22.8 p-10 -149.07 133.23 17.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.115 . . . . 3.88 109.316 -177.422 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -87.46 50.57 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 2.32 109.329 -179.823 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 115.68 -176.86 16.81 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 1.33 111.021 178.016 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 136.98 20.98 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.512 1.796 . . . . 2.2 111.046 -179.367 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 5.5 m120 57.33 30.36 18.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 4.6 109.26 179.816 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 99.0 m -128.88 79.87 1.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 3.31 110.409 177.434 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 71.6 m-80 -113.64 176.12 5.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.148 . . . . 4.71 109.253 -175.881 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -170.76 -79.26 0.05 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.463 1.102 . . . . 2.1 110.971 177.061 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 110' ' ' SER . . . . . 0.517 ' O ' ' C ' ' A' ' 111' ' ' GLN . 88.1 p -161.72 -105.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 0.736 . . . . 3.52 110.008 171.468 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.517 ' C ' ' O ' ' A' ' 110' ' ' SER . 72.0 mt-30 29.47 73.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 5.05 110.29 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . 0.453 ' O ' ' HG2' ' A' ' 63' ' ' GLN . 21.8 p90 -92.2 -178.99 5.12 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.529 1.143 . . . . 3.81 111.007 -179.389 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.51 ' HA ' ' HB2' ' A' ' 63' ' ' GLN . 95.6 m-85 -158.89 165.37 34.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 6.51 110.968 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 5.0 mt -109.73 121.58 62.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 2.76 109.259 168.44 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 61.1 m -79.61 83.18 5.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.155 . . . . 2.45 108.351 178.169 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 91.8 m -78.6 58.33 2.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 2.95 110.525 178.617 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . 172.62 174.3 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 1.87 109.262 179.088 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . 0.416 ' NZ ' ' OE1' ' A' ' 120' ' ' GLU . 0.0 OUTLIER -85.61 80.18 9.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 4.47 109.286 -178.179 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 39.2 p -87.5 95.74 10.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 1.76 110.37 177.168 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . 0.416 ' OE1' ' NZ ' ' A' ' 118' ' ' LYS . 30.3 tt0 -86.8 -24.42 25.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 3.48 110.286 -171.279 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 40.4 p90 -88.72 -1.68 58.2 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.939 -1.134 . . . . 1.08 107.939 -170.48 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 64.0 mt -104.94 -11.09 16.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 2.02 109.32 176.6 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . 0.566 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 13.6 t70 -60.74 -52.03 66.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 2.28 109.328 -171.25 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -98.23 57.02 1.05 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.54 1.15 . . . . 2.45 110.965 -175.333 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -166.66 -52.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 0.747 . . . . 6.12 109.239 -179.299 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 85.1 m-70 -96.63 168.69 10.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.6 1.187 . . . . 3.61 109.614 -172.058 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 12.4 t -109.2 143.56 19.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 2.0 109.302 -170.386 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 5.0 t -122.81 132.15 71.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 1.94 109.322 172.019 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 52.7 p90 -140.45 17.46 2.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.143 . . . . 4.75 110.91 -172.638 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -166.88 163.55 37.15 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.439 1.087 . . . . 0.86 110.945 -179.25 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 16.9 ttmm -143.01 142.17 31.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 0.781 . . . . 5.47 109.302 175.24 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 42.6 t -74.74 118.29 20.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 1.83 109.322 -175.622 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . 0.401 ' NZ ' ' OE1' ' A' ' 134' ' ' GLU . 0.8 OUTLIER -80.36 -60.56 2.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 5.38 109.297 177.584 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . 0.401 ' OE1' ' NZ ' ' A' ' 133' ' ' LYS . 24.6 mt-10 -134.11 157.9 44.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.388 1.055 . . . . 2.98 110.278 176.138 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 108.18 2.47 33.64 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.56 1.162 . . . . 1.17 110.994 178.037 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.45 -39.08 60.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 0.766 . . . . 2.37 110.934 178.028 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 15.6 p-10 -66.19 -34.71 78.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 3.47 109.333 -178.437 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 51.6 mm -69.11 -40.29 80.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 2.39 109.266 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 75.0 t -67.94 -39.84 82.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 2.07 109.313 179.258 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -64.24 -36.76 85.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 4.63 110.334 -178.649 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -71.58 -41.89 68.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 2.91 109.308 178.425 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 29.7 ttp -60.0 -30.48 69.17 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 2.93 111.004 -179.502 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -59.83 -38.2 81.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.158 . . . . 4.74 110.289 -174.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.81 23.34 9.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 7.24 110.29 -171.647 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -128.02 22.12 6.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 5.0 111.008 167.232 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -118.27 -165.32 13.35 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.5 1.125 . . . . 1.67 110.99 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 12.8 t -176.77 171.61 2.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 0.743 . . . . 3.91 109.986 -175.225 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 34.1 ptt-85 -81.23 -7.38 59.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 7.97 110.269 -176.146 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 44.7 p-10 -72.58 -11.33 60.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 3.84 109.262 -176.549 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 84.66 29.31 29.87 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.512 1.133 . . . . 3.5 110.945 178.594 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -144.0 162.0 37.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.54 0.788 . . . . 4.36 109.278 175.84 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 152' ' ' THR . . . . . 0.562 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.1 OUTLIER -151.23 142.41 23.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.464 1.102 . . . . 5.07 110.462 -175.189 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 153' ' ' SER . . . . . 0.562 ' C ' ' O ' ' A' ' 152' ' ' THR . 92.8 p 27.16 57.42 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 7.15 109.997 178.121 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.05 -83.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.493 1.12 . . . . 5.09 109.251 179.188 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . 0.414 ' NZ ' ' OD2' ' A' ' 13' ' ' ASP . 7.8 mtmp? -141.63 105.11 4.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 5.25 109.24 -172.476 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 5.4 mt -86.66 108.48 17.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.15 . . . . 2.8 109.282 170.864 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -104.77 156.56 17.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 2.95 110.375 -176.812 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 43.2 mt -94.5 118.78 41.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 3.04 109.334 179.599 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -67.05 -58.88 4.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 1.99 109.339 177.085 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 -178.35 158.08 1.1 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.471 1.107 . . . . 3.02 109.28 176.543 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -142.58 178.78 7.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 3.69 108.335 177.514 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 137.24 76.28 0.07 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 3.01 110.993 167.051 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.8 tt0 72.42 144.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 0.785 . . . . 3.99 110.271 155.852 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 9.1 mt -111.96 113.77 26.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.583 1.177 . . . . 2.49 109.311 169.147 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 6.37 110.271 -179.416 . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 15.8 m120 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.297 -0.631 . . . . 3.43 109.297 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 148.97 35.93 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.421 1.748 . . . . 2.01 110.983 174.907 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.3 m -127.5 129.61 47.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 1.96 110.358 179.522 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.5 m -103.17 156.23 5.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 3.12 109.293 -177.679 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 13.8 t80 -116.14 148.95 39.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 5.07 111.021 -168.126 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 47.5 m-85 -156.45 153.63 29.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 4.37 111.0 176.533 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.3 t70 -138.94 135.43 34.38 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.509 1.131 . . . . 2.26 109.271 177.426 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.403 ' CD1' ' N ' ' A' ' 10' ' ' ILE . 1.9 mp -103.67 143.22 15.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.155 . . . . 2.18 109.294 -178.345 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -128.81 122.49 30.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.567 1.167 . . . . 2.07 109.254 176.606 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 53.5 t -103.34 97.37 5.51 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.575 1.172 . . . . 2.6 109.323 178.334 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 51.64 84.19 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 2.5 109.286 178.821 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 48.13 39.72 20.13 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.487 1.117 . . . . 1.47 110.944 173.538 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -151.26 121.71 3.69 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.476 0.751 . . . . 2.7 110.313 176.62 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 116.26 4.53 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.445 1.761 . . . . 1.25 110.986 179.673 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.59 -44.29 74.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 3.26 109.289 -178.769 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 145.39 -161.4 28.18 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.533 1.146 . . . . 1.37 111.01 177.468 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.448 ' NH2' ' OG ' ' A' ' 21' ' ' SER . 3.1 ttt-85 -84.88 142.51 29.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.53 0.783 . . . . 11.25 110.297 -170.344 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 76.1 t -137.5 141.57 39.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 2.66 109.292 166.443 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.448 ' OG ' ' NH2' ' A' ' 19' ' ' ARG . 86.7 p -148.03 150.05 33.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.488 1.118 . . . . 2.85 110.059 179.125 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 16.5 m-85 -130.44 133.19 46.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.17 . . . . 3.62 110.948 177.91 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -93.19 128.07 39.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 4.38 110.233 177.942 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 45.8 mt -101.09 157.11 17.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 3.06 109.332 -171.953 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 16.3 m-85 -105.74 65.48 0.71 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 4.15 111.035 175.775 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -60.33 -29.85 69.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 1.81 109.308 -177.575 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.3 t70 -61.94 -41.79 98.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.467 1.104 . . . . 2.03 109.334 -178.114 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -87.24 -42.58 12.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 4.37 109.319 -174.104 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -136.37 92.25 15.7 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.118 . . . . 1.96 109.264 -175.627 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -172.94 1.4 Allowed 'Trans proline' 0 C--N 1.361 1.224 0 O-C-N 124.468 1.773 . . . . 3.4 110.937 164.368 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 7.0 ttmt 73.44 -67.32 0.27 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 5.64 109.309 177.7 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 87.5 m -66.69 -53.83 29.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 2.56 110.442 179.047 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.46 -37.85 79.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.095 . . . . 2.18 109.272 178.396 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -63.48 -47.19 82.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.15 . . . . 4.12 110.312 -178.632 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -56.22 -47.05 79.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 4.32 109.296 178.663 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -62.16 -42.91 99.72 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.466 1.104 . . . . 4.65 110.997 -177.731 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 3.6 tmm_? -63.56 -39.42 94.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 4.77 110.311 177.721 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -68.04 -36.13 79.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 1.93 109.271 -175.503 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 34.5 mt -70.52 -35.61 73.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 2.3 109.332 177.499 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 73.8 m -66.48 -48.8 68.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 3.39 110.043 -177.087 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 6.0 t -85.54 -17.73 35.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 2.88 110.404 -177.775 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 73.37 27.57 67.63 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.478 1.111 . . . . 2.42 110.96 170.376 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . 0.429 ' CG ' ' O ' ' A' ' 43' ' ' GLU . 11.2 pt-20 -78.13 108.91 11.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 0.752 . . . . 7.92 110.319 175.554 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.419 ' HB3' ' O ' ' A' ' 43' ' ' GLU . 10.4 ttpt 82.94 -48.71 0.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.08 . . . . 4.27 109.31 171.828 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . 0.658 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -107.73 34.39 5.68 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.449 1.093 . . . . 4.93 110.946 -168.73 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.658 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 38.5 p90 46.7 -174.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 0.755 . . . . 4.01 111.001 174.331 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -151.7 176.99 29.85 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.514 1.134 . . . . 2.62 110.96 -178.574 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 18.4 m-85 -104.98 71.67 0.97 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 8.57 111.004 -174.75 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 10.0 ttmm -97.07 97.06 8.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 3.56 109.285 178.428 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 117.2 -5.03 17.96 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.508 1.13 . . . . 3.72 110.991 178.874 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 35.6 t -61.09 157.74 15.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 5.19 110.01 178.71 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 8.5 m -119.85 149.86 41.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.433 1.083 . . . . 4.47 108.288 -176.652 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 59.0 m-85 -78.81 114.86 18.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.584 1.177 . . . . 8.71 110.959 176.086 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 46.0 p-80 -83.44 -10.06 58.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.098 . . . . 4.36 109.612 -164.462 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 9.4 tpp180 -157.67 126.89 5.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 5.16 110.297 -179.42 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 19.3 mt -135.75 129.69 48.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 2.08 109.291 176.333 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 28.1 mt -127.54 125.56 23.86 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.582 1.176 . . . . 2.56 109.273 176.873 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 116.66 4.65 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.445 1.761 . . . . 0.92 110.964 179.757 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 87.98 42.59 5.93 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.542 1.152 . . . . 0.78 110.957 176.955 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -165.55 -64.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 0.767 . . . . 3.73 110.953 178.082 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.451 ' C ' ' SD ' ' A' ' 61' ' ' MET . 3.9 tmm? -155.28 144.6 21.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 2.21 110.928 -167.453 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . 0.565 ' O ' ' HB2' ' A' ' 63' ' ' GLN . 0.1 OUTLIER -149.76 98.17 2.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 2.56 108.234 -179.901 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . 0.565 ' HB2' ' O ' ' A' ' 62' ' ' CYS . 1.5 tp60 178.68 -154.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.461 1.1 . . . . 9.44 110.311 152.02 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 144.37 156.14 6.71 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.494 1.121 . . . . 3.29 111.016 -172.134 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -168.24 95.93 0.12 Allowed Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.953 -0.859 . . . . 3.0 110.953 -176.096 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 33.0 m-20 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.437 0.727 . . . . 5.34 109.308 172.647 . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 77' ' ' SER . . . . . 0.407 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 40.5 t . . . . . 0 N--CA 1.451 -0.378 0 N-CA-C 110.02 -0.363 . . . . 2.26 110.02 . . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . 0.407 ' N ' ' OG ' ' A' ' 77' ' ' SER . 0.2 OUTLIER -92.19 -29.53 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 4.1 109.248 -177.679 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 42.5 m-85 -95.11 -9.9 32.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 4.65 110.994 -179.591 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 169.1 -129.73 1.92 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.505 1.128 . . . . 2.99 111.018 179.638 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.3 tt0 -93.35 -43.63 8.69 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 0.77 . . . . 3.25 110.318 173.151 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.4 mttp -134.48 175.86 9.14 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 5.97 109.303 176.095 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 10.8 p90 -167.44 159.08 12.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 4.97 111.0 176.416 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -57.06 160.95 3.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 3.46 110.362 -172.277 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -83.49 -173.75 4.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 3.62 109.228 177.484 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 7.0 mm-40 -109.53 -79.33 0.58 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.557 1.161 . . . . 3.3 110.274 178.325 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.7 p30 178.57 170.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 2.67 109.277 -175.949 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 28.3 m-85 -109.92 42.22 1.56 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.085 . . . . 3.79 111.009 178.752 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 76.6 mt -62.75 -33.24 58.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 2.31 109.299 178.309 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -84.38 176.22 8.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 3.4 109.294 -179.19 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 61.4 pttt -142.51 177.06 8.54 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.435 1.084 . . . . 6.41 109.283 176.554 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . 0.591 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 10.1 m170 -108.2 101.38 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 3.76 109.646 179.887 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 11.6 p -78.74 -39.86 35.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 1.85 110.366 -177.484 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 170.09 -145.88 9.51 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.493 1.121 . . . . 0.63 110.991 -176.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 164.16 33.88 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.51 1.795 . . . . 0.63 110.987 -179.866 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 72.72 32.0 61.96 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.482 1.114 . . . . 0.98 111.018 -179.049 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.0 mm -124.08 133.93 67.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.553 0.796 . . . . 2.3 109.306 -177.202 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -95.38 102.2 13.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 4.32 109.245 -170.36 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 67.3 m -114.66 166.94 11.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 3.58 110.0 -175.922 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -112.41 178.54 4.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 2.52 110.969 -179.521 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -139.38 139.98 37.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 2.03 109.26 173.121 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -148.33 145.35 28.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 3.5 109.294 -175.895 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -97.49 17.47 17.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 1.94 109.372 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 152.56 179.04 27.81 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.504 1.127 . . . . 1.39 110.99 179.733 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 136.69 20.76 Favored 'Trans proline' 0 C--N 1.362 1.24 0 O-C-N 124.513 1.796 . . . . 2.02 110.988 178.45 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 60.48 26.93 16.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.543 1.152 . . . . 6.53 109.327 178.541 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.1 m -118.48 -1.35 11.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 3.44 110.403 176.815 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 4.6 p-10 -76.35 145.92 39.14 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.532 1.145 . . . . 4.74 109.257 -177.314 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -135.24 -73.27 0.07 OUTLIER Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.457 1.098 . . . . 2.31 111.01 178.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 110' ' ' SER . . . . . 0.438 ' OG ' ' N ' ' A' ' 111' ' ' GLN . 98.9 p -142.91 -107.89 0.13 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 0.764 . . . . 3.86 109.963 175.192 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.715 ' O ' ' CG ' ' A' ' 112' ' ' PHE . 27.2 mm-40 68.23 -70.61 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 5.14 110.299 177.719 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . 0.715 ' CG ' ' O ' ' A' ' 111' ' ' GLN . 18.1 p90 44.51 176.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 4.67 111.012 -176.545 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.522 ' CG ' ' O ' ' A' ' 112' ' ' PHE . 11.4 m-85 173.53 119.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 6.75 110.979 -157.048 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 15.3 mt -94.29 104.93 16.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 2.32 109.293 -172.964 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 24.3 p -61.01 116.63 4.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 2.81 108.352 176.336 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -93.62 14.4 19.07 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.447 1.092 . . . . 2.3 110.438 178.803 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -162.14 171.47 17.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 2.13 109.306 178.695 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 50.4 tttp -68.72 124.55 23.96 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.453 1.096 . . . . 4.55 109.301 -178.711 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 2.0 p -126.53 97.12 4.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 2.02 110.393 -179.826 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -92.25 -16.65 25.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 4.51 110.38 -169.915 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 35.1 p90 -98.53 2.07 47.18 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.962 -1.125 . . . . 1.76 107.962 -174.549 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 44.5 mt -116.32 1.79 13.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 1.84 109.322 177.83 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . 0.591 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 12.9 t70 -59.19 -57.63 12.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 2.8 109.276 -171.083 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -93.63 64.65 1.82 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.57 1.169 . . . . 2.08 111.004 -171.596 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -175.02 -49.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 0.752 . . . . 7.23 109.28 -177.236 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -77.88 -21.62 51.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 3.73 109.583 -166.241 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 3.6 t 64.81 131.62 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.506 1.129 . . . . 2.26 109.269 178.045 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . 0.4 ' CG2' ' NE2' ' A' ' 92' ' ' HIS . 4.1 t -120.98 135.67 60.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 1.78 109.302 177.784 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 34.4 p90 -146.94 26.36 1.11 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 4.59 111.0 -173.519 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 171.16 -178.74 43.4 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.505 1.128 . . . . 1.0 111.0 177.119 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -153.86 161.74 41.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 0.762 . . . . 4.35 109.276 178.458 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 21.6 t -89.9 139.69 17.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.444 1.09 . . . . 1.84 109.337 -174.69 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 31.3 ttpt -135.72 98.61 3.96 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.478 1.111 . . . . 3.83 109.318 -179.32 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 25.6 mt-10 63.45 100.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 2.73 110.335 178.946 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 152.9 -22.47 0.8 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.49 1.119 . . . . 1.24 111.042 -172.353 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 72.0 mmm -47.83 -35.24 9.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.566 0.803 . . . . 2.67 110.979 178.54 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.7 t30 -62.27 -41.31 98.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 3.92 109.254 -178.773 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 28.7 mm -69.96 -35.85 66.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 3.01 109.263 -179.133 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 61.4 t -67.42 -37.88 79.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.419 1.074 . . . . 2.46 109.306 177.569 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 10.6 tp10 -68.45 -36.67 79.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.424 1.077 . . . . 3.81 110.272 -178.538 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.75 -45.36 89.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.092 . . . . 2.3 109.31 -175.924 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 10.6 ptt? -83.45 -14.78 51.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 2.87 110.977 -177.182 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -73.72 -40.02 63.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 2.57 110.266 176.691 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -76.99 -4.87 46.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 8.88 110.274 -174.601 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -99.28 2.9 45.94 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.427 1.079 . . . . 3.91 111.022 178.773 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -93.67 -155.17 31.65 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.445 1.091 . . . . 1.5 110.942 -179.841 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 96.2 p -142.72 -79.08 0.23 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 0.753 . . . . 4.99 109.999 -179.252 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 8.5 ptt85 -175.34 -56.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 8.23 110.255 170.43 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 4.9 p-10 -104.36 9.83 35.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 5.79 109.263 -174.321 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . 0.513 ' O ' ' CB ' ' A' ' 151' ' ' LYS . . . -116.53 -47.91 0.48 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.553 1.158 . . . . 4.24 110.994 -164.564 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . 0.513 ' CB ' ' O ' ' A' ' 150' ' ' GLY . 0.0 OUTLIER 85.55 126.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.563 0.802 . . . . 5.41 109.336 -171.834 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 30.4 p 46.78 -166.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 3.54 110.399 173.821 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 71.9 p -155.51 22.56 0.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.17 . . . . 3.74 110.047 169.803 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 33.2 mttm -155.34 -97.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 5.02 109.298 -175.154 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 39.6 ttpt -164.02 87.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 5.62 109.31 -176.443 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 12.5 mt -108.96 116.06 51.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 2.86 109.35 -179.196 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 30.3 p -132.93 165.35 24.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 2.45 110.41 -177.244 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 86.6 mt -81.56 131.95 32.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.501 1.126 . . . . 2.38 109.269 176.242 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -83.3 -50.03 8.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 2.02 109.313 -176.484 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -157.7 168.84 26.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 3.8 109.348 -177.49 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 33.9 m -137.69 173.44 11.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.562 1.164 . . . . 2.64 108.246 -178.703 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 168.13 -166.42 39.46 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.541 1.151 . . . . 1.52 110.949 177.259 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 43.7 tt0 -137.58 128.48 27.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 0.762 . . . . 4.47 110.354 177.452 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 10.8 mt -90.31 61.77 5.16 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.621 1.2 . . . . 2.71 109.25 177.768 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 21.4 tt0 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.577 1.173 . . . . 6.23 110.311 -177.291 . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 30.8 m120 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.289 -0.634 . . . . 3.85 109.289 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 147.68 34.49 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.468 1.772 . . . . 1.73 110.978 177.62 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 37.5 m -118.78 148.72 42.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 2.15 110.447 -176.147 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 24.9 m -127.92 164.57 29.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 2.52 109.31 -179.511 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 40.2 p90 -128.52 150.58 50.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 3.44 111.004 -178.732 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -138.67 116.85 11.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.426 1.079 . . . . 4.81 110.988 -179.04 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -94.33 127.5 40.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 2.11 109.272 -178.494 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 21.8 mm -109.41 143.44 19.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 2.53 109.295 -176.173 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -134.82 120.66 19.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 2.01 109.308 173.521 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 67.1 t -92.0 91.6 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 2.78 109.298 -179.364 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 51.13 88.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 3.87 109.35 -177.371 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.26 45.24 8.03 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.473 1.108 . . . . 1.76 111.038 177.127 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -153.74 97.92 2.67 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.502 0.766 . . . . 5.03 110.278 178.214 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 112.24 3.51 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.435 1.755 . . . . 1.43 110.956 -178.603 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -72.11 -45.87 58.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.432 1.082 . . . . 2.9 109.255 179.023 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 160.63 -174.35 37.29 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.558 1.161 . . . . 0.82 111.032 178.805 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -104.77 128.13 52.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 0.794 . . . . 5.94 110.287 -176.212 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 21.5 t -100.62 155.38 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.589 1.181 . . . . 2.11 109.296 -178.179 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 22.7 m -123.87 139.16 54.24 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.581 1.176 . . . . 1.96 110.048 176.089 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 -133.58 131.45 39.7 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 3.68 111.044 -178.456 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . 0.416 ' OE1' ' NZ ' ' A' ' 131' ' ' LYS . 33.3 mt-10 -91.19 152.41 20.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 2.15 110.25 175.676 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -139.76 106.69 5.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 3.81 109.326 -178.563 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 55.9 m-85 -69.21 82.02 0.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.58 1.175 . . . . 3.71 111.027 -174.745 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -84.55 50.69 1.94 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 2.09 109.296 177.744 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -113.14 -50.74 2.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 2.96 109.361 -179.584 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.7 ptpp? -115.26 -7.88 12.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.133 . . . . 4.24 109.32 -175.489 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.496 HG12 ' CE1' ' A' ' 129' ' ' PHE . 4.8 m -138.0 64.77 42.6 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 2.08 109.301 -178.705 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -40.71 0.81 Allowed 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.479 1.778 . . . . 2.46 111.041 -174.147 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 36.7 mmtm -56.04 -53.37 57.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 6.19 109.327 -174.917 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 32.9 m -69.31 -43.98 72.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 2.64 110.415 -177.525 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.81 -55.23 32.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.417 1.073 . . . . 1.72 109.303 -174.535 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.1 tt0 -66.56 -51.01 61.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 3.83 110.304 -175.161 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 9.5 t30 -46.69 -46.62 20.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 3.09 109.274 -178.195 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -80.43 -41.14 25.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.087 . . . . 9.44 110.986 -174.36 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 34.5 ttm105 -58.0 -28.79 64.74 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.566 1.167 . . . . 6.74 110.245 -179.179 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -58.69 -27.89 65.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 2.28 109.216 -176.383 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.454 HD21 ' CE2' ' A' ' 46' ' ' PHE . 18.6 mt -56.2 -35.94 67.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 2.9 109.314 -177.082 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 22.8 t -70.08 -35.94 74.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 3.61 109.978 -177.33 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 7.9 t -113.97 42.01 2.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 3.01 110.347 -176.03 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -79.78 58.63 4.5 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.475 1.11 . . . . 3.37 111.06 -172.937 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 62.8 mm-40 -92.99 80.17 4.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 0.739 . . . . 8.38 110.266 168.914 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 15.6 ptmt -167.06 -41.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 5.55 109.295 -169.011 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 173.75 -40.05 0.14 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.647 1.217 . . . . 4.43 111.001 178.77 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.582 ' CD1' ' C ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -112.56 -164.89 0.95 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 0.764 . . . . 6.71 111.003 -178.003 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.573 ' N ' ' CG ' ' A' ' 46' ' ' PHE . . . 119.9 145.54 7.51 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.535 1.147 . . . . 2.83 110.979 -178.5 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 12.1 m-85 -51.77 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 0.742 . . . . 6.61 110.998 -179.209 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 2.7 ttmt 43.06 76.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 6.17 109.286 179.902 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.438 ' O ' ' C ' ' A' ' 51' ' ' SER . . . 116.24 -44.55 1.44 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.467 1.105 . . . . 4.04 111.032 -178.277 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 51' ' ' SER . . . . . 0.438 ' C ' ' O ' ' A' ' 50' ' ' GLY . 38.1 t 34.65 -143.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.765 . . . . 5.54 110.038 -176.019 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 52' ' ' CYS . . . . . 0.45 ' O ' ' HB2' ' A' ' 53' ' ' PHE . 3.8 p 168.86 -34.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 5.18 108.358 177.819 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.45 ' HB2' ' O ' ' A' ' 52' ' ' CYS . 5.9 m-85 67.26 161.02 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.542 1.151 . . . . 8.82 111.004 -176.551 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 2.4 m170 -90.78 -66.25 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 3.61 109.646 -167.063 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.54 151.45 35.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 5.81 110.296 -173.781 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 28.9 mt -129.24 147.97 33.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 2.46 109.332 -178.766 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . 0.413 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 3.7 mt -133.78 140.06 35.42 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 2.42 109.284 172.732 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 58' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -75.04 106.96 2.37 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.528 1.804 . . . . 1.21 110.956 -179.906 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 90.26 46.44 4.11 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.522 1.139 . . . . 1.19 111.004 174.12 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 60' ' ' PHE . . . . . 0.41 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.5 t80 -152.3 -65.91 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 0.789 . . . . 3.6 110.994 173.927 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.41 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.93 168.77 6.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 2.15 111.009 -172.909 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 94.5 m -123.45 101.94 7.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 2.53 108.284 171.578 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 54.1 tp60 -88.69 123.38 33.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.424 1.078 . . . . 6.02 110.296 -175.061 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -159.2 158.66 29.71 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.483 1.114 . . . . 3.28 111.015 179.663 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 138.61 82.47 0.09 OUTLIER Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.95 -0.86 . . . . 3.81 110.95 176.308 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 28.5 t0 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.493 0.76 . . . . 5.41 109.298 178.754 . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 77' ' ' SER . . . . . 0.448 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 37.8 t . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.019 -0.363 . . . . 6.0 110.019 . . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 78' ' ' ILE . . . . . 0.448 ' N ' ' OG ' ' A' ' 77' ' ' SER . 1.2 pt -90.12 -9.63 10.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 3.66 109.297 -169.505 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 12.8 m-85 -124.66 16.77 8.79 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 4.81 110.983 -168.519 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 128.7 -133.17 7.53 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.548 1.155 . . . . 3.08 111.007 167.18 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 81' ' ' GLU . . . . . 0.406 ' O ' ' CG ' ' A' ' 81' ' ' GLU . 26.0 tt0 -128.1 0.86 5.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 0.768 . . . . 4.57 110.291 -175.088 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.14 166.12 1.52 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 5.37 109.326 176.831 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -172.03 175.51 3.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 3.78 111.06 177.626 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -71.04 169.31 15.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 1.182 . . . . 3.08 110.349 -177.465 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -101.28 163.63 12.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 2.96 109.306 177.589 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 22.4 mt-10 -92.19 -45.44 8.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.425 1.078 . . . . 3.9 110.307 -173.645 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 6.0 p30 172.09 178.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 2.53 109.296 -175.255 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 70.4 m-85 -128.55 45.27 2.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 3.28 110.951 175.067 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 49.4 mt -67.85 -30.08 47.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 2.37 109.294 -176.302 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -80.59 176.95 9.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 3.78 109.33 -176.621 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 15.0 mtpp -141.73 -178.63 5.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 3.8 109.337 -178.297 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 92' ' ' HIS . . . . . 0.433 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 6.1 m-70 -111.11 94.17 4.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.378 1.049 . . . . 3.84 109.596 177.776 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -66.79 -44.5 81.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 2.12 110.385 -177.162 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 165.64 -133.04 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.599 1.187 . . . . 0.63 111.038 -179.103 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 128.6 11.61 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.549 1.815 . . . . 0.76 111.03 179.607 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 102.35 36.65 3.52 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.12 . . . . 0.87 111.015 173.779 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.1 tp -121.75 132.0 71.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.573 0.807 . . . . 3.46 109.264 176.044 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.2 tt -92.09 100.14 12.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 3.16 109.251 -179.679 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 30.0 t -105.47 168.76 8.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 3.05 109.99 -176.482 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 91.0 mmm -105.1 140.41 38.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 2.87 111.008 -179.3 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 101' ' ' ALA . . . . . 0.657 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -94.63 -140.82 0.24 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 2.23 109.286 -177.583 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 102' ' ' ASN . . . . . 0.657 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 8.6 t-20 104.3 163.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 7.53 109.29 167.929 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -124.23 22.49 8.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 3.61 109.309 -165.704 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . -177.72 170.8 43.3 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.498 1.124 . . . . 1.65 111.004 178.212 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 142.21 27.53 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.563 1.823 . . . . 1.86 111.0 176.976 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 26.5 m-20 51.09 37.52 18.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 3.78 109.348 172.834 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.9 m -127.17 1.13 6.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 3.01 110.374 -173.87 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 108' ' ' ASN . . . . . 0.463 ' HA ' ' ND2' ' A' ' 102' ' ' ASN . 35.9 t-20 -86.45 141.9 28.79 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.535 1.147 . . . . 6.07 109.293 -172.697 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 109' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 110' ' ' SER . . . -164.48 114.55 0.6 Allowed Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.502 1.127 . . . . 3.52 110.977 172.554 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 110' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 109' ' ' GLY . 1.5 t 81.21 -54.28 0.29 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 4.02 109.944 176.702 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -53.24 99.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 5.11 110.299 -177.867 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 16.0 p90 -100.02 175.74 5.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 5.67 111.034 177.454 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.471 ' CD1' ' C ' ' A' ' 113' ' ' PHE . 0.3 OUTLIER -153.52 101.62 2.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.425 1.078 . . . . 7.57 111.029 -177.397 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 17.0 mt -90.06 141.01 14.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 2.69 109.351 179.931 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 115' ' ' CYS . . . . . 0.465 ' SG ' ' CZ ' ' A' ' 113' ' ' PHE . 35.0 m -98.28 135.97 39.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 2.36 108.304 179.557 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 74.6 p -116.19 15.47 15.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 3.49 110.427 175.368 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.33 173.64 3.49 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.129 . . . . 2.46 109.264 -174.545 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 7.9 tptp -61.68 114.01 3.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.13 . . . . 4.49 109.315 -177.375 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.2 p -133.33 54.93 1.92 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 2.74 110.399 179.754 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 7.4 pt-20 -89.99 6.49 41.97 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 3.81 110.241 -172.088 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 8.5 p90 -87.21 -12.23 47.43 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.53 1.144 . . . . 2.06 107.968 173.058 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 70.5 mt -98.27 -7.04 29.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 2.07 109.292 176.21 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 123' ' ' ASP . . . . . 0.433 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 10.8 t70 -67.22 129.24 39.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 3.05 109.297 -177.273 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 93.69 -14.33 65.53 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.513 1.133 . . . . 2.33 111.004 178.316 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.56 -0.51 18.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 0.763 . . . . 8.16 109.327 -179.305 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 81.3 m-70 -146.35 159.0 43.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 3.89 109.663 -176.635 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 127' ' ' VAL . . . . . 0.546 HG12 ' CE2' ' A' ' 129' ' ' PHE . 5.8 t -96.67 153.78 3.69 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.552 0 O-C-N 124.503 1.127 . . . . 2.02 109.334 -176.836 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 22.1 t -137.28 92.72 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 1.69 109.308 175.949 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.546 ' CE2' HG12 ' A' ' 127' ' ' VAL . 20.1 m-30 -114.02 46.3 1.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 9.76 110.994 174.221 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -175.1 171.25 44.42 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.54 1.15 . . . . 1.21 110.953 175.912 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 131' ' ' LYS . . . . . 0.416 ' NZ ' ' OE1' ' A' ' 23' ' ' GLU . 28.7 tttm -156.92 150.64 24.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.602 0.825 . . . . 3.46 109.263 -177.493 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 34.2 t -90.71 142.04 13.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.155 . . . . 1.88 109.307 178.813 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 59.9 tttp -138.87 88.52 2.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 4.91 109.327 178.587 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 68.71 151.11 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 2.8 110.309 -179.89 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 89.83 4.36 72.63 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.478 1.111 . . . . 1.28 111.027 -179.903 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 26.8 ptm -71.28 -17.82 62.45 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.517 0.775 . . . . 3.1 111.029 -179.385 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.1 p-10 -72.47 -22.92 60.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 3.37 109.323 -179.137 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.8 mp -75.51 -34.86 30.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 2.4 109.32 173.919 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 92.7 t -69.3 -36.37 72.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 2.71 109.255 176.163 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -71.07 -32.56 69.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 3.56 110.297 178.553 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -57.79 -45.29 86.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 2.15 109.341 175.448 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 57.1 mtp -58.48 -43.03 88.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.158 . . . . 2.88 110.934 177.521 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -58.58 -44.72 89.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 2.73 110.339 177.028 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.77 -38.22 69.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 7.27 110.326 -176.439 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 32.1 m-85 -82.83 -18.9 38.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 4.18 111.04 -178.611 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -66.76 171.33 30.72 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.529 1.143 . . . . 1.41 111.035 -177.474 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 98.6 p -126.42 162.22 26.08 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.492 0.76 . . . . 4.58 109.999 179.624 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 49.6 ptt85 -66.86 -21.25 66.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 8.55 110.247 -172.435 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -107.87 -56.19 2.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.57 1.169 . . . . 4.91 109.274 -171.049 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . -150.27 74.9 0.26 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.517 1.135 . . . . 3.47 111.016 -163.174 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 1.2 ptpp? 61.81 -179.52 0.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 0.742 . . . . 5.12 109.4 156.211 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 18.4 p -65.72 168.65 7.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.474 1.109 . . . . 3.22 110.391 -174.698 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 28.3 m -93.99 39.25 1.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.636 1.21 . . . . 4.32 109.909 177.56 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.15 -103.7 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 5.03 109.354 177.405 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 2.8 ttpp -167.85 165.5 13.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.132 . . . . 6.87 109.322 176.129 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 9.0 mm -122.73 140.67 45.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 3.12 109.317 174.949 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 16.5 p -144.46 134.51 24.04 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.43 1.081 . . . . 2.43 110.432 176.6 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 28.1 mt -72.38 142.35 15.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 2.76 109.296 169.23 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -90.55 -51.74 5.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 2.12 109.326 176.953 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 6.0 p-10 -170.06 159.69 7.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 3.81 109.333 179.162 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 64.1 m -141.88 165.3 27.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 2.57 108.318 -179.473 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 177.61 -167.97 39.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.458 1.099 . . . . 1.53 111.018 178.031 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 33.0 tt0 -116.48 138.02 51.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 0.748 . . . . 3.83 110.291 -177.252 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 33.8 mt -79.43 73.58 6.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 2.81 109.286 179.043 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 5.05 110.27 -179.472 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 25.3 ttm . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.483 0.182 . . . . 10.09 110.992 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 18.8 t 53.46 69.55 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 5.31 109.321 179.685 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 62.9 m-80 -71.02 136.3 84.95 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 2.51 109.311 -179.768 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 166.77 28.51 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.451 1.764 . . . . 1.82 110.996 176.347 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.9 m -129.04 147.81 50.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 2.78 110.405 178.277 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 9.6 t -140.35 155.28 23.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 3.69 109.309 -175.675 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 11.9 p90 -162.33 169.89 19.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 4.22 111.039 177.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 49.5 p90 -160.6 156.72 26.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 6.34 110.984 171.419 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 23.6 t70 -101.21 146.39 27.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 2.51 109.276 -171.538 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.4 mp -110.01 136.85 44.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 2.49 109.297 -179.402 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -118.04 122.13 42.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 2.0 109.252 -179.178 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 77.8 t -93.87 94.04 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 2.51 109.251 174.073 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 49.92 83.7 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 2.85 109.302 179.398 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 49.42 42.13 33.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.475 1.109 . . . . 1.48 111.018 174.439 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -156.73 125.66 3.03 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.506 0.768 . . . . 2.97 110.308 176.917 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 116.52 4.6 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.454 1.765 . . . . 1.1 111.008 -178.747 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 44.0 tp -80.07 -45.38 18.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 2.95 109.342 -179.634 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 162.03 176.43 34.1 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.484 1.115 . . . . 0.91 110.982 -179.137 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -102.4 146.94 27.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 5.57 110.316 -177.255 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 31.6 t -127.15 125.18 65.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 2.37 109.311 174.018 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 87.5 p -114.9 164.56 13.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 2.08 110.008 -176.495 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 20.6 m-85 -147.42 141.82 26.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 3.65 110.955 -177.117 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -106.08 125.88 51.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 3.8 110.28 175.239 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 25.9 mt -99.23 148.5 24.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.551 1.157 . . . . 3.23 109.3 -174.265 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.0 m-85 -95.24 61.84 2.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 3.39 110.989 177.884 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.71 -23.25 66.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 1.91 109.328 179.41 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.0 t70 -58.25 -39.27 78.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 2.21 109.314 177.77 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.9 mptp? -91.17 -34.97 14.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 4.35 109.309 -174.399 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.1 m -136.07 71.01 62.72 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 2.21 109.296 -176.032 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 62.03 5.74 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.507 1.793 . . . . 3.62 110.998 177.809 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp -161.87 -53.96 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 5.34 109.325 -177.787 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 30.2 m -87.07 -14.12 42.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.427 1.079 . . . . 2.57 110.411 -173.805 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -69.07 -35.68 76.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 1.91 109.277 174.47 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -64.58 -38.38 90.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 3.06 110.28 -178.362 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 10.8 t-20 -52.38 -47.92 65.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 3.79 109.256 178.272 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . 0.458 ' CE2' ' CZ ' ' A' ' 112' ' ' PHE . 20.1 t80 -65.09 -43.24 92.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.107 . . . . 4.81 110.989 178.811 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.97 -41.0 77.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 5.69 110.286 -177.537 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -75.72 -26.25 57.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 2.24 109.328 -173.715 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -77.51 -13.88 59.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 3.38 109.276 -171.693 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 36.1 t -74.48 -70.02 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 3.85 109.966 174.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 t -50.62 -29.77 11.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 4.39 110.439 175.07 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . 0.438 ' HA2' ' O ' ' A' ' 46' ' ' PHE . . . 63.09 37.77 95.47 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.49 1.119 . . . . 4.62 110.987 168.294 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -82.86 -169.17 2.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 0.779 . . . . 7.9 110.322 161.758 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.4 mtpp 69.14 9.19 7.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 4.91 109.278 177.378 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 88.91 32.01 11.52 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.142 . . . . 5.94 110.984 169.557 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.438 ' O ' ' HA2' ' A' ' 42' ' ' GLY . 1.9 p90 179.75 171.54 1.05 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 0.768 . . . . 5.18 110.992 173.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 155.0 -165.41 32.18 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.508 1.13 . . . . 4.03 110.976 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . 0.502 ' CZ ' ' CZ ' ' A' ' 112' ' ' PHE . 1.0 OUTLIER -92.82 -2.62 55.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 0.755 . . . . 7.91 110.975 -175.001 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . 0.469 ' NZ ' ' OD1' ' A' ' 160' ' ' ASP . 0.3 OUTLIER -83.79 55.53 3.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 3.82 109.309 179.772 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -114.53 -0.24 23.36 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 3.03 111.017 174.553 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.4 p 44.62 73.1 0.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 0.789 . . . . 7.18 110.017 179.401 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 35.7 t -171.7 151.06 2.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 4.51 108.279 179.339 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -126.04 150.07 48.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 8.32 110.974 173.433 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 7.0 m170 -79.13 -66.39 0.87 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 3.64 109.554 179.162 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 18.7 ptt180 -166.72 156.39 11.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 6.02 110.256 -175.43 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 44.9 mt -136.04 116.06 17.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 2.05 109.327 179.036 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.402 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 58.3 mt -104.22 128.27 27.45 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 2.01 109.308 175.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . 0.402 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -74.99 109.99 3.03 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.451 1.764 . . . . 1.04 111.019 -178.205 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 93.05 46.27 3.38 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.55 1.156 . . . . 0.8 111.041 176.614 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.489 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 2.5 t80 -156.9 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 0.758 . . . . 3.49 110.991 174.828 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.489 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -157.88 166.19 33.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 2.55 110.999 -174.233 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 44.4 t -154.17 130.31 10.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 2.75 108.31 -179.103 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.533 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 8.9 tp60 -172.22 -145.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 8.6 110.319 171.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 130.81 160.1 9.84 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.45 1.094 . . . . 2.96 110.947 -177.673 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 111.44 -166.75 12.29 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.008 -0.837 . . . . 3.88 111.008 177.863 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 7.6 t0 67.17 -162.6 0.23 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 0.767 . . . . 7.38 109.302 175.52 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.596 ' HA ' ' N ' ' A' ' 75' ' ' GLY . 17.8 m-85 60.44 -100.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 12.11 111.006 172.802 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' THR . . . . . 0.636 ' O ' ' CG2' ' A' ' 68' ' ' THR . 5.0 t 38.97 86.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 6.37 110.399 173.257 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.413 ' HB3' ' CD2' ' A' ' 70' ' ' HIS . 0.0 OUTLIER -178.94 -43.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 12.84 110.295 171.2 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . 0.674 ' CE1' ' HA2' ' A' ' 74' ' ' GLY . 0.0 OUTLIER -107.94 91.44 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 10.64 109.619 179.661 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.406 ' C ' ' O ' ' A' ' 70' ' ' HIS . 3.3 p30 40.11 53.01 2.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.43 1.081 . . . . 6.74 109.271 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 73.87 27.93 65.87 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.552 1.158 . . . . 7.38 111.016 173.912 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.435 ' O ' ' ND1' ' A' ' 70' ' ' HIS . 18.1 m -146.83 36.73 0.95 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 0.766 . . . . 5.35 110.421 178.677 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . 0.674 ' HA2' ' CE1' ' A' ' 70' ' ' HIS . . . -60.26 -128.83 0.01 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.523 1.139 . . . . 3.77 111.0 -177.572 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . 0.596 ' N ' ' HA ' ' A' ' 67' ' ' PHE . . . 101.29 109.17 3.19 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.997 -0.841 . . . . 3.04 110.997 171.119 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.06 157.99 43.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 0.783 . . . . 5.61 109.295 157.729 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -106.56 170.95 7.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 2.79 110.054 -177.425 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 5.4 pt -77.04 -7.41 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 2.91 109.314 -177.265 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 43.6 m-85 -113.3 10.28 18.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.15 . . . . 3.94 110.996 177.027 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 121.06 177.31 15.61 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.475 1.109 . . . . 2.96 111.01 -176.621 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.3 pt-20 -74.97 -5.15 42.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 0.761 . . . . 4.14 110.293 -178.407 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.69 170.62 15.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 7.54 109.317 169.211 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -166.22 141.13 4.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 5.17 110.986 -175.748 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 27.6 mt-10 -66.17 173.96 2.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 3.88 110.296 -175.53 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -98.31 -178.05 3.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 3.48 109.299 177.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -117.44 -66.78 1.05 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 4.29 110.282 -178.068 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 10.9 p30 -177.65 -177.14 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 2.7 109.304 -174.916 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 67.2 m-85 -136.16 43.97 2.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 3.11 111.025 175.381 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 40.2 mt -61.49 -37.6 78.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 2.43 109.289 175.384 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -82.87 162.42 21.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 3.52 109.298 178.722 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -136.84 -178.1 5.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 6.29 109.344 -176.216 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 10.4 m-70 -105.74 99.0 8.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 3.79 109.635 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 17.1 p -77.36 -21.43 53.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 2.22 110.412 -176.242 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.18 -136.34 5.63 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.496 1.122 . . . . 0.9 111.001 179.68 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.46 38.13 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.478 1.778 . . . . 0.87 111.005 -179.06 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.84 18.98 55.33 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.465 1.103 . . . . 0.9 111.017 178.661 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.5 mm -100.25 123.07 52.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.463 0.743 . . . . 2.67 109.282 -179.875 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 17.2 tp -93.66 111.84 23.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.561 1.163 . . . . 3.29 109.245 179.288 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 6.1 p -125.38 152.43 44.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 2.49 110.013 -174.533 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 81.0 mtp -82.57 172.39 13.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 2.43 110.973 179.063 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -124.51 145.06 49.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 2.21 109.283 172.434 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 1.7 p-10 -143.68 158.56 43.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.093 . . . . 4.22 109.273 -172.403 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -127.46 24.37 6.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 2.64 109.315 -177.484 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 154.5 -179.01 30.96 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.5 1.125 . . . . 1.22 110.955 178.377 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 138.15 22.61 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.439 1.758 . . . . 1.82 110.965 179.524 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 17.0 m-80 56.06 28.87 13.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 4.88 109.305 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 92.8 m -130.37 78.61 1.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 3.61 110.423 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 34.0 m-80 -113.59 93.23 4.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 4.89 109.326 177.543 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -53.55 -69.82 1.11 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.535 1.147 . . . . 2.65 110.963 -176.82 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 1.7 m 176.6 -44.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 3.57 110.001 -177.914 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 8.6 tp-100 -51.16 136.49 23.92 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 7.19 110.305 -174.449 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . 0.547 ' O ' ' CD1' ' A' ' 113' ' ' PHE . 28.8 p90 -121.3 -168.44 1.68 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 4.46 111.011 173.919 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.547 ' CD1' ' O ' ' A' ' 112' ' ' PHE . 7.9 m-85 -159.04 158.95 34.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 6.82 111.033 174.769 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 5.2 mt -92.1 134.51 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 2.48 109.259 170.753 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 80.9 m -95.65 116.72 29.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 2.4 108.316 173.146 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 3.2 m -101.47 20.95 15.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 2.43 110.39 -179.425 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -168.09 177.83 5.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 2.06 109.273 178.438 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 6.4 ttmm -79.03 89.69 4.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 4.54 109.248 179.294 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 64.5 p -83.69 80.16 9.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 2.24 110.377 175.411 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -76.56 -15.47 59.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 3.94 110.3 -168.716 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 39.1 p90 -94.91 -7.42 40.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 1.33 108.005 -173.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.1 mt -98.9 -22.47 15.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 1.84 109.323 177.371 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 20.0 t0 -61.2 129.07 39.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 2.55 109.341 179.281 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 98.69 -16.89 59.1 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.514 1.134 . . . . 2.75 110.982 179.714 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 31.6 mtpt -104.5 -48.99 3.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 6.02 109.308 179.587 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 4.2 m-70 -88.66 152.37 21.86 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.478 1.111 . . . . 3.3 109.572 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 78.3 t -94.46 125.62 47.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 2.27 109.276 178.5 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 84.8 t -97.94 120.81 47.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 2.15 109.264 174.586 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 34.7 p90 -136.0 14.53 3.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 4.69 111.036 -170.259 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 175.97 175.3 43.24 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.501 1.125 . . . . 1.55 111.027 -179.284 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 2.8 mtpm? -139.72 164.29 30.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 0.767 . . . . 5.29 109.282 177.832 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 16.4 t -90.0 99.52 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 2.27 109.326 176.173 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 10.9 tmtt? -66.44 -55.47 15.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 5.98 109.288 179.905 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 40.8 tt0 -142.99 136.88 28.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 3.61 110.284 -178.545 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 131.76 -12.21 5.39 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.498 1.124 . . . . 1.11 111.046 -179.543 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 84.1 mmm -51.48 -32.0 25.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 2.33 111.052 178.473 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.9 t30 -64.18 -40.7 96.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 3.42 109.318 179.746 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 24.1 mm -71.29 -37.47 65.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 2.05 109.268 -179.218 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 50.6 t -62.85 -44.06 99.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 2.07 109.295 178.27 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 10.8 tm-20 -61.6 -45.75 92.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 3.91 110.319 178.47 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.66 -35.96 73.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 2.64 109.317 178.762 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 7.9 ttm -69.53 -45.77 68.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.088 . . . . 3.4 110.988 179.717 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 26.9 mt-10 -65.5 -32.33 73.88 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 2.66 110.302 -177.289 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 16.6 mmm-85 -57.53 -27.43 62.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 6.38 110.259 -178.666 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 35.1 m-85 -109.8 29.36 7.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 5.17 111.008 -179.793 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.83 -179.7 22.71 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.473 1.108 . . . . 1.89 111.011 177.753 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 65.3 m -163.88 160.49 22.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 0.78 . . . . 3.25 110.005 -177.746 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 43.1 ptt85 -85.29 -4.29 59.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.138 . . . . 8.58 110.26 -174.8 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 42.2 p30 -80.94 -4.9 56.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 4.15 109.297 -179.132 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 83.81 32.68 23.5 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.541 1.151 . . . . 3.16 110.997 178.147 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -133.2 148.88 52.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 0.736 . . . . 5.9 109.31 172.587 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 152' ' ' THR . . . . . 0.558 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.3 OUTLIER -145.83 129.63 17.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 4.31 110.406 -173.895 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 153' ' ' SER . . . . . 0.558 ' C ' ' O ' ' A' ' 152' ' ' THR . 0.5 OUTLIER 27.59 61.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 7.4 109.979 174.485 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 7.4 mtpm? 68.88 -79.16 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 5.98 109.283 177.252 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 1.1 mtmm -162.03 90.74 0.77 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 7.79 109.272 -173.491 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 13.5 mt -83.11 136.84 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 2.85 109.322 178.469 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.4 p -136.54 154.46 50.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 2.77 110.388 179.649 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 4.5 mm -70.22 117.47 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 3.1 109.295 173.508 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -72.37 -58.44 3.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 2.24 109.286 -179.312 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . 0.469 ' OD1' ' NZ ' ' A' ' 49' ' ' LYS . 51.6 m-20 -156.79 160.58 39.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.455 1.097 . . . . 3.23 109.317 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 61.6 m -109.25 161.14 15.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 3.22 108.303 -177.538 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . 0.425 ' O ' ' CB ' ' A' ' 163' ' ' GLN . . . -107.4 -99.08 2.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.524 1.14 . . . . 3.08 111.035 -169.483 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . 0.425 ' CB ' ' O ' ' A' ' 162' ' ' GLY . 0.1 OUTLIER 78.94 95.84 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 0.739 . . . . 4.77 110.326 -171.588 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 4.3 mt -94.72 88.21 5.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 2.87 109.299 179.823 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 7.3 110.293 -177.638 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.538 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.435 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.411 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.435 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.633 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.391 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.431 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.536 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 48.0 t -50.63 134.13 10.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 3.0 109.289 -173.462 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 4.45 109.275 -179.952 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.513 0.197 . . . . 11.5 110.959 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 15.2 m -69.09 -39.61 79.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 5.18 109.339 -179.588 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 -152.28 78.32 6.47 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 2.52 109.281 176.868 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 165.29 31.67 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.472 1.775 . . . . 1.46 111.032 -170.336 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -121.29 149.54 42.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 2.77 110.359 -178.256 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.0 m -131.19 171.02 18.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 2.16 109.233 178.686 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 23.1 p90 -139.3 154.65 47.96 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 3.67 111.086 179.073 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 81.4 m-85 -140.2 122.66 16.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 4.59 111.046 176.275 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 12.4 t70 -91.39 133.78 35.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 2.35 109.308 -175.453 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 31.6 mm -105.2 141.0 21.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 2.79 109.365 -176.33 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -133.55 110.78 10.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.088 . . . . 1.92 109.269 176.207 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 44.2 t -97.19 99.22 8.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.484 1.115 . . . . 2.48 109.304 179.406 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.0 p-10 40.89 84.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 3.79 109.277 -179.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 49.99 35.25 25.09 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.445 1.091 . . . . 1.56 111.043 172.419 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.9 tm-20 -149.95 117.08 3.57 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 3.5 110.263 177.349 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 104.76 1.96 Allowed 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.47 1.774 . . . . 1.27 110.977 178.791 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 62.2 tp -73.42 -43.17 61.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 2.82 109.323 -176.784 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 167.13 -169.35 40.9 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.495 1.122 . . . . 1.06 110.945 179.551 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 35.0 ttm180 -130.32 135.12 47.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 5.5 110.295 -177.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.6 t -105.49 146.87 11.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 2.15 109.297 -176.875 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 5.0 p -124.93 151.63 45.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 2.78 109.981 179.521 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 93.1 m-85 -143.74 163.9 32.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 3.22 110.974 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.5 pt-20 -130.35 140.06 50.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 2.47 110.329 175.593 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 9.6 mp -109.2 128.41 55.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 3.77 109.295 -177.507 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 25.8 m-85 -85.16 73.93 10.55 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.464 1.103 . . . . 3.4 110.967 179.403 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.85 -12.95 60.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 1.88 109.294 -178.535 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.3 t70 -82.1 1.1 37.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 2.5 109.221 177.593 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.99 -53.0 2.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 4.61 109.242 174.303 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -135.42 83.16 38.3 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.516 1.135 . . . . 2.13 109.269 -176.584 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.12 -34.63 3.58 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.487 1.782 . . . . 2.14 110.955 178.23 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.02 -32.46 64.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 7.07 109.312 179.816 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -88.59 -45.23 10.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 2.24 110.381 -178.531 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -55.52 -41.07 72.63 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 1.57 109.307 -177.111 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.7 -37.49 70.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 3.1 110.223 -176.338 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 20.0 m-80 -87.78 45.09 1.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.602 1.189 . . . . 5.36 109.267 -176.24 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.8 m-85 -159.15 -50.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 7.25 110.981 178.097 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 3.3 ptt-85 -63.17 -22.44 66.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 6.51 110.335 175.4 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -74.28 -38.77 63.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 1.69 109.268 174.67 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 8.3 mt -68.92 -36.24 77.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 2.94 109.269 177.359 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 11.2 m -68.08 -46.55 70.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 3.35 110.024 -177.604 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 2.6 t -78.3 -18.48 55.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 2.74 110.38 -179.266 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 58.05 33.76 70.42 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.513 1.133 . . . . 2.82 111.045 171.825 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -65.39 -30.26 71.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 0.738 . . . . 6.19 110.302 177.645 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.9 tppt? -68.46 -30.74 69.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 5.22 109.274 179.14 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 134.79 -28.47 3.08 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.48 1.113 . . . . 4.58 111.016 177.877 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 46.9 p90 -131.77 -178.59 4.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 0.749 . . . . 4.32 110.992 -175.385 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 149.69 -131.58 3.7 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 3.39 111.075 179.715 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 73.9 m-85 -79.17 68.97 5.27 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 0.782 . . . . 7.39 110.985 -177.635 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 15.6 ptmt -165.38 43.0 0.07 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 1.14 . . . . 4.75 109.339 169.307 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -66.62 -60.04 6.59 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.503 1.127 . . . . 4.04 110.972 -176.444 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -176.71 -73.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 0.763 . . . . 6.3 110.027 -177.53 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 49.5 t -147.27 147.67 30.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 5.47 108.289 -169.854 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 4.4 m-30 -59.46 148.32 33.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 8.59 110.934 174.665 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.06 -63.38 1.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 4.03 109.648 -179.155 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 13.3 tpp180 -123.34 129.56 51.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 5.03 110.333 -171.438 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 16.6 mt -133.58 76.07 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 2.18 109.233 176.443 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 38.2 mt -74.91 131.08 79.7 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.445 1.091 . . . . 2.15 109.33 174.74 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.03 119.36 5.61 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.556 1.819 . . . . 1.37 110.969 -178.692 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 86.17 49.03 4.37 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.504 1.127 . . . . 1.12 111.028 175.714 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -159.65 -68.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 0.743 . . . . 3.61 110.993 177.715 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -166.0 174.91 8.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 2.4 111.026 -172.128 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 32.4 m -140.44 102.51 4.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 2.61 108.315 179.415 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 64.4 tp60 -82.53 132.95 35.19 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.521 1.138 . . . . 5.77 110.272 177.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -75.41 -163.61 12.67 Favored Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.481 1.113 . . . . 3.3 111.034 -172.62 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -88.03 -27.97 24.57 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.991 -0.844 . . . . 5.4 110.991 -176.743 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 1.8 t0 65.8 -172.13 0.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 0.725 . . . . 5.57 109.328 174.493 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.403 ' O ' ' CB ' ' A' ' 68' ' ' THR . 12.4 t80 -115.72 95.05 4.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 6.57 110.969 178.565 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' THR . . . . . 0.403 ' CB ' ' O ' ' A' ' 67' ' ' PHE . 0.5 OUTLIER 79.85 -0.09 2.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.453 1.096 . . . . 4.48 110.365 172.508 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.47 ' HB2' ' C ' ' A' ' 74' ' ' GLY . 0.0 OUTLIER -92.37 63.42 4.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.396 1.06 . . . . 16.74 110.322 176.892 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 12.1 m-70 -94.84 -19.09 20.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 4.86 109.662 170.346 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 24.8 t30 -83.73 -35.65 24.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 6.27 109.338 176.63 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 128.5 -15.65 6.02 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.432 1.082 . . . . 4.69 111.01 178.857 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -99.63 -13.08 19.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 0.711 . . . . 4.76 110.404 -171.152 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . 0.47 ' C ' ' HB2' ' A' ' 69' ' ' ARG . . . -63.14 -170.85 1.46 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.452 1.095 . . . . 3.55 110.974 178.644 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 93.62 88.04 1.62 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 111.015 -0.834 . . . . 3.25 111.015 -179.357 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.435 ' NZ ' ' OE2' ' A' ' 81' ' ' GLU . 32.0 mttm -120.73 154.32 35.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.797 . . . . 5.74 109.271 -177.81 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 32.6 m -82.16 179.51 7.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 2.88 109.998 -179.579 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -104.68 1.02 10.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.506 1.129 . . . . 3.23 109.262 -177.169 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -107.57 -6.05 17.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 4.96 111.022 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 164.17 -69.05 0.21 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.593 1.183 . . . . 2.92 110.974 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . 0.435 ' OE2' ' NZ ' ' A' ' 76' ' ' LYS . 38.7 tt0 -163.59 -46.84 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 0.757 . . . . 4.04 110.329 -179.795 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -169.29 169.35 9.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 6.67 109.356 -179.036 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 32.2 p90 -152.98 166.48 32.26 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.607 1.192 . . . . 3.77 111.024 -178.556 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 47.1 mt-10 -55.11 163.61 1.04 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 5.45 110.321 -176.173 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -89.52 153.58 20.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 3.17 109.353 -178.47 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -87.62 -75.36 0.41 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 4.63 110.295 -175.233 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -178.4 170.75 1.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 3.11 109.236 179.619 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 38.0 m-85 -104.48 46.3 0.92 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.569 1.168 . . . . 3.35 111.026 178.736 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 64.4 mt -51.72 -51.3 27.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 2.03 109.359 178.621 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.9 mp -85.44 153.21 22.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 3.85 109.282 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 21.8 mtpp -116.87 -179.53 3.72 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.506 1.129 . . . . 4.25 109.233 -174.894 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . 0.558 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 3.8 m170 -108.6 83.14 1.72 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.456 1.097 . . . . 3.76 109.575 178.383 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.5 p -60.09 -44.38 94.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 2.18 110.402 -174.512 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 178.46 -139.18 3.97 Favored Glycine 0 CA--C 1.532 1.108 0 O-C-N 124.508 1.13 . . . . 0.61 110.94 -177.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 135.51 19.21 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.537 1.809 . . . . 0.64 111.036 -179.366 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.44 52.63 1.97 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.456 1.097 . . . . 1.15 110.992 175.541 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -129.0 135.21 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.448 0.734 . . . . 3.06 109.28 174.365 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 12.6 tp -84.49 85.94 7.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.095 . . . . 3.1 109.283 -178.604 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.7 t -103.77 143.57 32.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 2.62 110.028 -173.237 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 71.0 mtp -92.97 151.75 19.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 2.46 110.898 -176.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . 0.448 ' O ' ' HB2' ' A' ' 102' ' ' ASN . . . -81.0 -89.21 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 2.82 109.267 -178.248 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . 0.448 ' HB2' ' O ' ' A' ' 101' ' ' ALA . 7.5 m-20 81.33 113.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 4.28 109.28 170.049 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -85.18 58.42 5.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.446 1.091 . . . . 2.47 109.305 -176.339 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 103.74 -163.05 15.41 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.447 1.092 . . . . 1.51 110.983 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 140.39 25.3 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.465 1.771 . . . . 1.57 110.957 -178.768 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 40.2 t-20 62.0 42.08 10.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 4.71 109.344 172.621 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -128.98 15.53 6.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.386 1.054 . . . . 4.56 110.456 161.776 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . 0.485 ' C ' ' OD1' ' A' ' 108' ' ' ASN . 8.4 t-20 -80.26 108.72 14.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 5.45 109.279 -177.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 157.86 66.34 0.01 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.486 1.116 . . . . 4.6 111.034 -179.448 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 58.5 p -165.83 -96.39 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.509 0.77 . . . . 5.21 110.055 177.148 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -122.22 159.7 26.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.165 . . . . 8.33 110.255 -164.605 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -114.04 166.82 11.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 5.23 111.008 167.428 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 52.8 p90 -115.34 -20.64 10.23 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 6.96 111.01 -179.262 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 13.1 mt 64.34 112.62 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 2.84 109.295 176.102 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 24.0 p -82.44 127.65 33.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 2.91 108.291 174.397 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 11.6 m -115.89 35.55 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 2.14 110.396 178.823 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.89 170.98 3.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 1.74 109.287 176.818 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 10.6 tptp -65.11 95.59 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 4.07 109.276 179.83 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 22.8 p -134.61 82.81 1.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 2.86 110.32 179.627 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 8.3 pt-20 -106.43 19.01 21.15 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.477 1.111 . . . . 3.23 110.308 -171.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.8 p90 -87.15 -9.81 54.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 1.12 107.914 169.816 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 11.1 mt -96.73 -4.49 40.61 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 1.99 109.311 175.374 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . 0.558 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 17.6 t70 -60.66 -57.37 13.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 2.05 109.283 -167.136 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -77.6 -13.15 83.81 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.492 1.12 . . . . 2.42 110.976 -170.199 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 5.3 mptp? -97.57 -36.42 10.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 0.753 . . . . 6.61 109.319 -173.43 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -110.26 165.67 11.58 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.521 1.138 . . . . 3.56 109.596 -168.47 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 83.7 t -108.63 150.96 11.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 2.18 109.265 -174.158 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 13.8 t -124.92 133.39 69.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 1.83 109.299 169.159 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 12.2 p90 -142.64 20.01 2.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.48 1.113 . . . . 4.87 111.04 -175.907 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -174.2 -173.81 40.54 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.533 1.146 . . . . 1.01 111.041 -178.54 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -153.69 156.47 37.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 0.769 . . . . 5.01 109.314 -178.311 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 12.7 t -85.4 91.95 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 2.45 109.318 178.002 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 11.3 ttmt -75.67 73.92 2.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.154 . . . . 5.54 109.272 178.637 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 71.15 150.85 0.1 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.144 . . . . 2.69 110.32 177.243 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 108.25 -5.92 34.03 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.452 1.095 . . . . 1.01 111.021 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 24.1 ptm -66.58 -14.85 62.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.423 0.719 . . . . 3.27 111.039 -177.734 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 14.7 t30 -62.09 -32.55 73.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 3.46 109.26 176.053 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 42.4 mm -73.93 -38.69 50.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.587 1.18 . . . . 2.32 109.281 178.622 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 50.5 t -61.3 -43.73 97.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 1.96 109.306 177.085 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -61.23 -44.62 96.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 3.32 110.333 177.529 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.9 -39.03 80.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 1.78 109.249 -178.699 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 60.5 mtm -69.55 -44.54 70.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 3.21 110.976 179.35 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -70.38 -37.38 74.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 2.93 110.276 -172.243 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 26.8 ptt180 -82.95 -0.03 46.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.535 1.147 . . . . 7.06 110.332 -175.473 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -102.77 -4.83 24.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 5.13 111.011 171.238 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -75.52 -166.24 19.03 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.497 1.123 . . . . 1.65 110.993 -176.354 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 59.3 m -160.03 166.55 29.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 0.764 . . . . 3.28 109.967 -176.818 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 43.1 ptt85 -79.42 -11.3 59.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 9.04 110.263 -171.709 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -78.56 -7.79 57.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 3.56 109.276 -177.513 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 144.6 -61.68 0.49 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.517 1.136 . . . . 2.84 111.012 177.734 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 1.6 pttm -152.16 172.55 16.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 0.769 . . . . 5.21 109.269 -175.598 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 3.7 t -55.06 171.06 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.446 1.091 . . . . 4.51 110.378 179.536 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 43.4 m -107.12 52.69 0.71 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 4.33 109.978 178.752 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 7.1 mmtp -132.46 -107.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.553 1.158 . . . . 5.98 109.237 179.511 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 7.6 mmtt -179.69 82.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 5.36 109.278 -176.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 31.0 mm -82.84 91.05 2.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 2.48 109.289 -177.416 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.2 p -111.12 150.59 29.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 2.53 110.39 -176.593 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 1.7 mm -90.23 127.43 42.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.599 1.187 . . . . 3.57 109.28 174.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -71.46 -57.54 4.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 2.23 109.416 176.392 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -165.99 172.91 10.95 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 4.78 109.266 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 8.7 p -139.99 160.95 38.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 3.48 108.259 -179.884 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -159.41 -158.13 8.95 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.472 1.108 . . . . 1.83 111.04 179.119 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -144.52 156.01 43.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 4.47 110.225 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.9 mt -130.48 172.1 12.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 2.64 109.327 177.376 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 8.49 110.257 178.755 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.518 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.433 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.421 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.423 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.43 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.677 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.373 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.436 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.498 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 40.1 t -70.35 136.67 25.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.14 . . . . 2.32 109.271 -173.206 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.407 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 2.57 109.256 179.108 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.254 0 CA-C-O 120.57 0.224 . . . . 11.48 110.962 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.7 m -134.8 -47.74 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.429 1.081 . . . . 5.36 109.274 179.767 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 76.5 m-20 -150.74 75.95 8.29 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.558 1.161 . . . . 2.72 109.289 178.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 168.9 23.8 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.421 1.748 . . . . 2.2 110.969 -173.028 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 84.8 m -107.28 141.04 39.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 1.9 110.412 179.299 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.3 m -115.14 157.87 15.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.096 . . . . 2.59 109.258 -179.146 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -97.18 151.82 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 5.65 110.997 -175.466 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -164.0 123.65 2.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 4.87 110.996 178.826 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -123.64 143.33 50.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 4.04 109.285 177.311 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 40.0 mm -101.58 146.29 10.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.09 . . . . 2.7 109.276 -175.805 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -129.57 119.88 24.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 3.25 109.317 175.832 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 70.0 t -104.64 104.56 17.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 2.54 109.342 176.868 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 53.74 79.74 0.12 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 3.12 109.234 178.658 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 43.13 41.81 5.0 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.583 1.177 . . . . 2.91 111.015 175.709 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -152.06 124.66 4.02 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.47 0.747 . . . . 4.75 110.294 178.636 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 114.31 3.99 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.46 1.768 . . . . 1.95 111.014 -177.677 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.25 -43.54 73.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 3.12 109.289 -175.785 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 161.92 -171.95 37.96 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.528 1.142 . . . . 1.17 111.033 -178.198 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.4 ttp180 -106.98 133.39 51.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 0.716 . . . . 10.38 110.34 -172.576 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 11.6 t -125.78 155.63 35.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 2.26 109.289 178.531 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 4.2 m -137.03 132.2 33.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 2.52 109.978 178.181 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -123.03 139.86 53.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 3.2 110.987 178.228 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -104.75 140.98 37.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.088 . . . . 2.71 110.253 176.016 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 6.9 mp -113.38 136.91 52.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 3.14 109.282 -174.131 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -89.65 68.84 7.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 3.42 111.044 179.414 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.21 -23.7 65.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 1.88 109.288 -178.773 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 15.2 t70 -59.57 -40.41 87.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 2.42 109.272 -179.642 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 mptp? -87.62 -38.3 16.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 3.84 109.324 -173.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.9 m -135.41 73.1 63.86 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 2.25 109.314 -174.826 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.87 62.16 5.69 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.475 1.776 . . . . 2.82 111.009 -179.837 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 9.1 tttm -167.88 -53.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 5.85 109.285 176.003 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 2.7 m -59.88 -32.94 71.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 2.24 110.367 176.45 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.96 -36.85 85.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 2.11 109.274 177.719 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . 0.429 ' OE1' ' NZ ' ' A' ' 44' ' ' LYS . 40.9 tt0 -57.85 -47.32 83.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 3.46 110.32 -174.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -58.54 -56.36 23.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 3.48 109.251 -173.538 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 29.4 t80 -62.2 -37.87 86.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 4.85 110.967 -179.58 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 5.6 tmm_? -69.79 -23.46 63.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.133 . . . . 4.68 110.279 179.488 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -78.96 -41.41 29.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 2.29 109.307 178.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 56.9 mt -78.65 2.02 20.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 2.47 109.312 179.433 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 21.1 m -103.32 -41.07 6.15 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 3.09 110.043 164.872 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.8 m -140.58 91.24 2.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 3.9 110.418 175.102 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -40.11 -84.79 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 4.91 111.01 -174.735 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 20.6 tt0 67.57 -55.16 0.48 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.523 0.778 . . . . 7.99 110.278 -166.507 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.429 ' NZ ' ' OE1' ' A' ' 34' ' ' GLU . 1.7 mmmm -49.79 -35.89 24.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.409 1.068 . . . . 5.28 109.263 177.601 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 169.56 -47.12 0.21 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.444 1.09 . . . . 5.66 111.019 -177.866 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 34.6 p90 -155.42 -173.29 4.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 0.777 . . . . 4.66 111.078 -173.287 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.568 ' C ' ' CG ' ' A' ' 48' ' ' TYR . . . 102.25 109.15 3.26 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.463 1.102 . . . . 4.96 110.942 174.364 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . 0.568 ' CG ' ' C ' ' A' ' 47' ' ' GLY . 1.4 m-85 -159.67 -68.52 0.08 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 0.746 . . . . 13.6 110.948 173.69 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 4.0 ptpp? -132.41 121.79 23.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 4.11 109.289 -160.021 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 152.41 -26.24 0.87 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.454 1.096 . . . . 3.14 111.039 179.762 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.1 p -55.3 95.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 0.786 . . . . 7.35 109.974 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 11.6 p -86.21 -169.26 2.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.457 1.098 . . . . 5.43 108.29 177.53 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 30.1 m-85 -128.23 136.22 50.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 8.41 111.015 -176.886 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.86 -40.19 61.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 4.29 109.582 -177.621 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 6.0 ptt85 -155.99 147.68 22.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 6.53 110.214 -176.497 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 47.8 mt -136.98 129.38 44.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.518 1.136 . . . . 2.18 109.235 -178.64 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 81.3 mt -126.2 128.66 24.4 Favored Pre-proline 0 C--N 1.327 -0.404 0 O-C-N 124.437 1.085 . . . . 2.5 109.297 177.804 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 133.21 16.35 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.494 1.787 . . . . 1.3 111.034 178.29 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 79.07 35.74 29.76 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.5 1.125 . . . . 0.97 111.046 175.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.57 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 3.2 t80 -153.75 -66.92 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 0.781 . . . . 3.34 110.973 174.788 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.57 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -168.09 170.81 10.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 1.97 111.037 -175.452 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 50.8 t -137.84 109.73 7.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 4.25 108.301 172.9 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -117.19 146.03 43.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.429 1.081 . . . . 6.69 110.279 -172.174 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -176.82 -178.63 46.73 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.592 1.183 . . . . 3.16 111.033 -179.814 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 141.52 67.18 0.03 OUTLIER Glycine 0 CA--C 1.53 1.02 0 N-CA-C 111.009 -0.837 . . . . 3.37 111.009 177.94 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 15.9 t0 -148.83 124.26 10.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 0.78 . . . . 5.42 109.28 176.211 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 33.6 p90 -135.85 35.84 2.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 5.35 111.005 -169.746 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 14.5 t -164.68 -44.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 5.18 110.331 178.421 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 6.5 tpm_? -87.97 -37.72 16.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 9.87 110.322 -176.568 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 44.6 m80 51.6 57.36 6.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 5.68 109.598 178.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 30.9 m120 -152.82 -48.24 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 7.3 109.293 176.176 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 174.25 89.68 0.08 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.456 1.098 . . . . 4.74 111.017 -177.513 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 9.9 t 47.49 40.9 12.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 0.75 . . . . 5.27 110.395 170.506 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -74.07 -30.61 60.85 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.505 1.128 . . . . 4.33 110.961 178.657 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -69.43 -167.9 5.77 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.966 -0.854 . . . . 4.74 110.966 -176.139 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -121.77 173.66 7.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.579 0.811 . . . . 5.93 109.304 -178.188 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' SER . . . . . 0.454 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 35.8 t -94.74 -165.05 1.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 2.6 109.954 -176.527 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . 0.454 ' N ' ' OG ' ' A' ' 77' ' ' SER . 1.0 OUTLIER -93.56 -26.41 4.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 5.84 109.323 -174.924 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 5.8 m-85 -101.09 -6.48 24.3 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 4.0 110.994 -177.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 152.83 -135.2 4.79 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.476 1.11 . . . . 2.55 110.976 -179.806 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -81.65 -29.14 33.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.565 0.803 . . . . 3.8 110.284 -178.333 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 ptpp? -166.51 173.33 9.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 4.59 109.337 179.741 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . 0.521 ' CE2' ' O ' ' A' ' 84' ' ' GLU . 0.1 OUTLIER -139.61 144.95 37.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 3.65 111.008 -176.549 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.521 ' O ' ' CE2' ' A' ' 83' ' ' PHE . 12.8 pt-20 -64.49 171.69 3.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.403 1.065 . . . . 3.1 110.31 -173.139 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -101.42 135.15 43.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 3.78 109.32 177.79 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . 0.459 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 1.7 pm0 -70.29 -106.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 5.36 110.285 -179.708 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . 0.459 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 0.1 OUTLIER -151.01 160.78 43.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 3.32 109.29 -178.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 44.8 m-85 -94.91 45.75 1.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 3.17 110.951 -179.854 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.8 mt -67.23 -28.83 43.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 2.69 109.276 173.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -83.97 172.94 11.59 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 4.15 109.284 177.491 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 14.0 mtpp -143.45 178.64 7.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 3.83 109.282 -178.869 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . 0.561 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 7.5 m-70 -113.23 106.08 14.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 3.87 109.63 177.827 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 10.3 p -77.36 -38.33 50.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 1.99 110.425 -175.39 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 169.62 -141.37 6.61 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.489 1.118 . . . . 0.86 110.97 -178.643 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 148.17 35.18 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.504 1.791 . . . . 0.71 111.055 178.375 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 86.34 43.71 6.13 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.483 1.115 . . . . 0.83 110.964 178.762 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 9.6 mm -126.8 118.52 50.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.503 0.766 . . . . 2.03 109.229 -176.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.0 tp -83.44 121.46 27.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.123 . . . . 2.99 109.319 179.625 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' SER . . . . . 0.5 ' OG ' ' CZ ' ' A' ' 113' ' ' PHE . 1.2 p -141.88 167.72 21.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.431 1.082 . . . . 3.28 110.004 -172.108 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 33.0 mmm -110.92 139.92 45.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 2.33 110.935 -171.778 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -108.31 151.2 26.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 2.2 109.299 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 3.9 p30 -159.64 160.78 34.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 3.04 109.275 -175.375 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -110.64 26.64 10.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 2.49 109.32 178.37 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 147.58 -172.54 27.93 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.616 1.198 . . . . 1.41 110.989 -176.171 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 129.84 12.67 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.539 1.81 . . . . 1.89 111.008 178.707 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 67.2 44.15 1.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.571 1.169 . . . . 6.48 109.371 171.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 10.8 p -120.83 -3.19 9.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 4.77 110.392 172.415 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -86.18 137.34 32.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 6.1 109.304 -177.845 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 171.38 39.42 0.03 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.503 1.127 . . . . 2.9 110.962 172.874 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 1.9 p 165.83 -42.03 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 0.759 . . . . 4.12 109.995 -176.814 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 10.0 mm100 -79.31 95.86 5.81 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.455 1.097 . . . . 4.92 110.272 -174.928 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 12.6 p90 -112.58 167.15 10.7 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 3.73 110.927 174.519 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.5 ' CZ ' ' OG ' ' A' ' 99' ' ' SER . 25.7 p90 -152.4 147.14 25.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 7.22 111.068 177.773 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 3.5 mt -96.3 119.42 44.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 1.92 109.313 177.762 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 3.2 t -82.47 115.58 21.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 2.18 108.29 179.424 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.3 m -107.53 31.16 5.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 2.34 110.41 -178.603 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -169.54 172.48 6.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 1.89 109.34 176.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . 0.457 ' NZ ' ' OE2' ' A' ' 120' ' ' GLU . 48.3 tttp -85.99 97.49 10.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.559 1.162 . . . . 4.74 109.27 -178.374 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 57.9 p -108.88 83.69 1.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 2.01 110.433 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . 0.457 ' OE2' ' NZ ' ' A' ' 118' ' ' LYS . 1.5 mm-40 -78.44 -8.36 58.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 5.07 110.292 -174.406 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.0 p90 -89.06 -6.25 57.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 1.14 107.982 -179.04 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.0 mt -109.48 -8.85 14.96 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 1.87 109.299 175.607 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . 0.561 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 10.4 t70 -58.75 -38.91 79.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 2.09 109.307 -173.794 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -100.73 35.06 5.1 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.484 1.115 . . . . 2.4 110.989 -177.583 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 62.0 mttp -138.78 -55.16 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 0.726 . . . . 7.06 109.264 -179.15 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 19.0 m-70 -91.61 162.11 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 3.34 109.672 -173.847 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 63.5 t -101.08 145.57 11.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 1.82 109.304 178.455 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 10.4 t -114.88 127.3 72.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 1.76 109.305 175.902 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 20.1 p90 -139.67 14.44 2.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.133 . . . . 4.75 110.981 -172.429 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.44 -177.83 42.15 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.546 1.154 . . . . 0.75 110.968 -178.908 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.56 140.4 18.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 0.787 . . . . 4.09 109.321 -176.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 73.9 t -69.35 120.45 16.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 2.18 109.303 179.073 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . 0.438 ' NZ ' ' OE2' ' A' ' 134' ' ' GLU . 0.0 OUTLIER -88.58 -70.6 0.63 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 5.19 109.266 -179.439 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . 0.438 ' OE2' ' NZ ' ' A' ' 133' ' ' LYS . 25.7 mt-10 -144.29 153.61 42.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 2.58 110.262 -179.766 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 96.61 26.87 10.26 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.358 1.036 . . . . 1.22 111.023 176.241 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.5 ppp? -76.79 -16.43 59.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 0.776 . . . . 3.29 111.043 -179.688 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.06 -24.72 63.29 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 5.08 109.311 178.646 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 2.0 mp -77.52 -32.54 18.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 2.53 109.267 176.667 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 69.7 t -70.19 -36.1 66.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.544 1.153 . . . . 2.19 109.211 175.749 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 6.2 tm-20 -63.49 -41.42 98.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 4.28 110.323 175.36 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -59.68 -56.13 25.75 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.538 1.149 . . . . 2.52 109.211 -178.191 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 8.9 ptm -65.18 -22.19 66.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 2.85 111.036 -175.326 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -67.27 -36.62 81.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 2.97 110.304 179.051 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 4.4 tpp85 -70.89 -24.52 62.5 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.416 1.073 . . . . 5.31 110.324 -177.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 6.1 t80 -73.23 -27.77 61.78 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 8.56 111.007 -175.647 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -71.9 -41.18 56.04 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 3.38 111.031 175.56 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 4.7 m 70.47 -177.96 0.21 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.409 0.711 . . . . 3.92 110.016 168.587 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 6.0 ptp85 -64.0 -31.22 72.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.605 1.19 . . . . 9.55 110.349 -169.666 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -67.52 -18.13 64.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 3.77 109.299 -177.636 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 75.12 43.19 27.0 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.491 1.119 . . . . 3.59 110.949 171.598 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 13.1 ttmm -165.54 141.9 5.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 5.96 109.297 178.193 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 18.6 p -66.41 152.95 44.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 4.46 110.425 -179.258 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 77.2 p -93.82 -10.74 33.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 3.78 110.011 -174.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 41.3 mttm -140.1 -103.54 0.16 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.498 1.124 . . . . 7.04 109.331 -177.719 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 55.3 pttt -153.94 130.91 10.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.425 1.078 . . . . 5.31 109.365 -175.764 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 22.0 mt -131.56 121.43 48.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.565 1.166 . . . . 2.81 109.267 179.06 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.2 p -140.08 176.66 8.57 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.575 1.172 . . . . 4.09 110.388 178.576 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 16.1 mt -56.02 145.44 6.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 3.66 109.353 168.373 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -91.86 -53.56 4.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 2.91 109.298 162.309 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -164.5 174.28 11.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 2.71 109.311 174.3 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.0 p -158.86 175.97 12.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 2.49 108.307 -177.299 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 176.61 -158.65 24.94 Favored Glycine 0 CA--C 1.529 0.908 0 O-C-N 124.543 1.152 . . . . 1.57 111.015 -177.162 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 21.2 tp60 -133.99 120.49 20.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.407 0.71 . . . . 5.48 110.342 -176.684 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 25.1 mt -93.39 166.21 12.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.068 . . . . 2.45 109.32 170.671 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.2 pt-20 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 10.07 110.285 177.618 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.554 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.422 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.428 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.434 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.438 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.686 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.4 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.415 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.486 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 42.8 t -69.01 138.85 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 2.98 109.339 -174.315 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.418 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.544 1.152 . . . . 3.08 109.306 -179.801 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 12.5 tmm? . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.481 0.181 . . . . 10.92 110.981 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 17.7 m -66.67 -26.06 36.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.43 1.081 . . . . 6.05 109.285 -178.874 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 13.1 m-80 62.38 157.57 0.12 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.425 1.078 . . . . 2.61 109.265 178.234 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 164.28 33.69 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.454 1.765 . . . . 2.36 110.998 178.639 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.1 m -155.84 144.51 20.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.571 1.17 . . . . 2.52 110.373 -178.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 5.1 m -135.73 171.69 16.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 2.42 109.354 176.508 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 12.3 p90 -139.82 149.87 44.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 4.19 111.003 177.872 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 25.7 m-85 -126.13 137.7 53.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.51 1.131 . . . . 4.24 111.024 177.295 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -101.48 127.01 48.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 2.18 109.289 177.919 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 14.7 mm -108.01 131.36 58.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 2.64 109.332 -179.255 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -130.21 120.0 23.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 2.22 109.275 178.828 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 61.9 t -98.11 99.0 7.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 2.47 109.289 178.675 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 20.1 m-20 51.86 82.03 0.07 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.135 . . . . 2.81 109.263 -179.827 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.98 43.95 8.7 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.54 1.15 . . . . 1.87 111.001 176.338 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -152.56 102.33 2.73 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.551 0.795 . . . . 3.12 110.321 178.017 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 115.54 4.31 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.479 1.778 . . . . 1.36 110.969 -179.715 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -75.0 -42.32 57.75 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.394 1.059 . . . . 3.47 109.33 178.387 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 163.7 -169.75 38.79 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.477 1.111 . . . . 1.11 110.936 -178.904 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 43.3 mtt180 -122.11 129.38 52.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 0.743 . . . . 5.96 110.297 -177.859 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 42.6 t -98.34 135.06 34.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 1.89 109.277 179.642 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 87.6 p -110.24 147.21 34.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 2.64 110.006 178.729 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 60.5 m-85 -131.85 132.99 44.15 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 1.093 . . . . 2.84 110.996 -178.667 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.42 ' OE2' ' NZ ' ' A' ' 131' ' ' LYS . 5.2 pt-20 -107.85 127.76 54.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 2.28 110.324 176.011 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 24.3 mt -99.22 155.14 17.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 3.29 109.281 -171.283 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -112.49 72.8 0.79 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 3.04 110.987 177.558 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.43 -24.04 67.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 2.15 109.301 -177.877 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -62.99 -42.84 99.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.481 1.113 . . . . 3.11 109.321 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 35.2 mmtm -88.88 -32.2 17.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 1.119 . . . . 4.38 109.275 -173.84 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -144.26 86.16 8.43 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 2.45 109.281 -177.328 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . 0.415 ' O ' ' CB ' ' A' ' 31' ' ' LYS . 18.4 Cg_endo -74.99 162.85 36.47 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.511 1.795 . . . . 3.75 110.999 164.9 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.415 ' CB ' ' O ' ' A' ' 30' ' ' PRO . 8.6 ttpt 80.82 -52.42 0.32 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.506 1.129 . . . . 4.86 109.316 -178.389 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 5.3 m -57.1 -56.77 17.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 2.56 110.366 174.759 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -53.07 -36.35 60.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 1.68 109.309 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 9.1 tp10 -67.83 -45.32 75.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 3.38 110.324 -179.084 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.0 t30 -78.6 57.55 2.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.098 . . . . 3.48 109.271 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 24.8 t80 -171.8 -52.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.428 1.08 . . . . 5.36 111.001 179.89 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 27.5 ptt180 -73.12 -22.04 60.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 5.34 110.296 175.866 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -65.89 -21.6 66.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 2.05 109.264 -178.589 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 89.7 mt -75.45 -10.76 59.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 2.47 109.293 -179.313 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.447 ' HA ' ' CE2' ' A' ' 48' ' ' TYR . 2.7 t -81.36 -9.39 59.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 4.93 110.048 172.396 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 2.2 t -149.36 38.43 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 4.84 110.397 178.359 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -91.1 61.69 2.95 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.413 1.071 . . . . 3.85 110.974 -169.461 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.28 -10.05 21.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.415 0.715 . . . . 6.43 110.368 172.244 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -57.18 -34.96 69.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 5.38 109.328 175.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -159.13 -57.25 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.578 1.174 . . . . 4.95 110.973 -176.163 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 21.2 p90 -166.76 179.72 5.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.503 0.767 . . . . 4.37 110.976 -171.558 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -127.79 -114.93 1.86 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.52 1.137 . . . . 3.19 110.994 -179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . 0.534 ' CZ ' ' HB2' ' A' ' 161' ' ' CYS . 0.1 OUTLIER -140.18 25.26 2.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 0.753 . . . . 9.41 110.983 -179.015 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.52 52.31 2.42 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.438 1.086 . . . . 5.31 109.336 -177.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.585 ' O ' ' C ' ' A' ' 51' ' ' SER . . . -107.22 79.86 0.26 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.507 1.129 . . . . 3.58 111.015 170.558 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' SER . . . . . 0.585 ' C ' ' O ' ' A' ' 50' ' ' GLY . 4.7 m -26.37 -79.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 0.772 . . . . 7.63 109.979 -173.614 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 42.1 t -69.51 125.27 26.2 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.438 1.086 . . . . 5.49 108.305 -176.052 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -164.83 166.67 19.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 10.3 110.983 -167.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . 0.471 ' HD1' ' N ' ' A' ' 64' ' ' GLY . 55.0 m-70 66.61 90.15 0.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 8.81 109.638 167.773 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -57.68 108.03 0.52 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 4.27 110.295 164.718 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 6.2 mt -97.72 133.28 40.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 1.83 109.339 -168.398 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 76.8 mt -126.19 115.23 23.75 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 1.88 109.279 170.265 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 113.75 3.87 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.463 1.77 . . . . 1.53 111.038 -174.051 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 112.97 -0.11 25.61 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.497 1.123 . . . . 1.22 110.968 -179.613 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.508 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 5.7 t80 -130.16 -67.89 0.72 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.394 0.703 . . . . 3.4 110.998 -179.131 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.579 ' SD ' ' CE1' ' A' ' 113' ' ' PHE . 0.0 OUTLIER 179.82 -176.24 0.31 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 2.31 111.037 -167.655 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 30.5 p -141.47 117.76 10.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.443 1.089 . . . . 3.25 108.281 173.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 18.6 tm0? -114.78 125.13 53.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 7.05 110.263 -174.21 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . 0.471 ' N ' ' HD1' ' A' ' 54' ' ' HIS . . . -142.84 136.28 7.01 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 3.04 111.01 -178.616 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 171.27 -165.41 38.46 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.983 -0.847 . . . . 4.34 110.983 179.592 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 55.65 87.97 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.462 0.742 . . . . 7.59 109.298 179.262 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.585 ' CG ' ' O ' ' A' ' 67' ' ' PHE . 6.6 p90 -170.03 100.21 0.29 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 6.45 111.039 -173.781 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 13.3 t -171.4 34.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 5.68 110.324 169.714 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 7.6 mmm180 -144.49 -58.04 0.37 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 8.71 110.287 -166.609 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -157.0 -103.72 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 9.06 109.621 -162.169 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 12.0 p30 -97.44 8.34 44.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 6.92 109.3 -166.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 94.47 58.61 1.19 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.532 1.145 . . . . 7.32 110.994 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 14.8 m -142.99 26.0 1.72 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.527 0.78 . . . . 6.77 110.374 171.352 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -91.58 -105.23 1.43 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.544 1.153 . . . . 3.09 110.989 179.912 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 129.51 -111.97 1.27 Allowed Glycine 0 CA--C 1.531 1.048 0 N-CA-C 110.991 -0.843 . . . . 3.07 110.991 175.563 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 22.5 mtpt 69.62 164.05 0.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 6.19 109.295 -177.447 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.6 p -142.97 -165.56 2.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.145 . . . . 2.3 109.99 -173.832 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 1.6 pt -87.78 -12.59 10.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 2.7 109.352 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 29.6 m-85 -108.27 13.98 25.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 3.53 111.1 -175.203 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 92.9 88.81 1.56 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.482 1.114 . . . . 3.47 110.984 169.099 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 81.66 -48.9 0.24 Allowed 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.54 0.788 . . . . 5.1 110.277 166.379 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 27.1 mmtp -138.85 176.71 8.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 5.23 109.265 175.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -133.07 145.03 50.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 4.59 111.002 173.651 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 93.3 mt-10 -67.33 178.03 1.67 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.588 1.18 . . . . 3.38 110.29 -175.847 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -118.52 155.08 31.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 3.69 109.34 171.147 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 62.2 mm-40 -102.45 -78.5 0.54 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 3.71 110.282 -174.287 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -161.7 162.17 29.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 2.8 109.263 -178.117 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 14.2 m-85 -110.52 43.11 1.45 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.491 1.119 . . . . 3.3 110.94 -178.869 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 62.8 mt -65.5 -28.45 44.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 2.14 109.338 177.9 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -83.8 166.68 17.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.578 1.174 . . . . 3.38 109.297 -177.019 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 42.7 mtmt -135.92 -177.1 4.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 4.1 109.329 -177.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 12.2 m-70 -106.71 96.48 6.48 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.504 1.128 . . . . 3.84 109.512 174.038 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 7.1 p -66.46 -30.9 71.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 2.42 110.399 -179.685 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 155.4 -135.35 4.57 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.491 1.119 . . . . 0.82 111.035 179.227 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.66 34.12 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.497 1.788 . . . . 0.86 110.929 -179.188 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 79.45 40.12 16.56 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.571 1.169 . . . . 0.99 110.933 179.023 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 mm -118.93 125.21 74.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.516 0.774 . . . . 1.79 109.349 179.818 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 13.4 tp -86.67 75.41 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 3.11 109.342 -176.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 42.7 t -80.72 161.77 24.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.085 . . . . 2.43 110.03 175.821 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 7.0 ttt -111.35 149.57 30.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 2.59 110.982 -174.294 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -104.5 151.13 23.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 2.06 109.287 176.731 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 10.6 p-10 -162.77 136.63 6.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.143 . . . . 3.58 109.308 -176.402 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -95.59 45.47 1.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 2.46 109.256 -178.709 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 129.82 -173.15 19.86 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.508 1.13 . . . . 1.17 111.0 -179.723 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 131.67 14.53 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.424 1.75 . . . . 1.55 110.979 178.566 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 50.34 35.81 11.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 4.5 109.276 -177.826 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 98.4 m -127.12 75.16 1.56 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 3.09 110.409 177.59 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -119.9 131.76 55.33 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.426 1.079 . . . . 4.11 109.298 -175.825 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -102.04 25.41 27.95 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.511 1.132 . . . . 3.29 111.001 -177.895 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 4.8 t 61.9 79.61 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 0.721 . . . . 4.47 110.049 174.083 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.67 178.66 8.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.12 . . . . 4.33 110.28 173.376 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . 0.437 ' CD1' ' N ' ' A' ' 112' ' ' PHE . 1.5 p90 -140.55 157.24 45.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 4.25 111.051 175.926 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.579 ' CE1' ' SD ' ' A' ' 61' ' ' MET . 6.2 t80 -104.83 -29.0 10.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 5.87 110.95 -167.268 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.9 mt 46.2 82.8 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.465 1.103 . . . . 2.54 109.26 -172.602 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 77.4 m -64.99 120.6 12.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 2.29 108.259 172.705 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 59.8 m -110.19 26.53 10.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 2.14 110.416 178.438 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -169.39 -175.65 2.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.13 . . . . 1.63 109.249 177.62 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.1 ttmt -78.96 94.6 5.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 5.28 109.298 179.257 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 65.7 p -104.33 76.32 1.31 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.113 . . . . 2.08 110.418 177.273 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -96.84 6.54 48.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 3.06 110.288 -169.338 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.8 p90 -98.55 8.04 45.39 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 107.983 -1.117 . . . . 1.14 107.983 178.406 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 62.8 mt -118.47 4.46 11.77 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 1.94 109.301 177.635 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -78.01 153.92 31.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 2.63 109.252 -172.866 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 59.76 23.82 59.27 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.451 1.094 . . . . 3.05 111.048 -179.661 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 35.7 mmtt -140.19 -55.96 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 0.763 . . . . 7.12 109.273 -175.856 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 84.7 m-70 -99.22 158.08 15.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 3.95 109.612 -175.048 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 33.3 t -92.15 135.57 26.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.469 1.106 . . . . 2.21 109.346 -171.526 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 9.9 t -119.68 134.91 61.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 1.76 109.251 170.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 26.7 p90 -148.13 29.68 0.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 4.37 110.986 -174.454 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -176.31 160.37 28.06 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.471 1.107 . . . . 0.93 110.999 176.835 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . 0.42 ' NZ ' ' OE2' ' A' ' 23' ' ' GLU . 0.4 OUTLIER -147.43 121.82 9.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 0.766 . . . . 3.42 109.332 179.073 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 68.5 t -60.31 118.26 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 2.3 109.284 -178.455 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 5.2 ttpm? -87.1 -47.54 8.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 4.12 109.285 178.051 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 37.5 mt-10 -140.14 149.16 42.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 2.7 110.285 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 111.61 5.32 26.05 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.499 1.124 . . . . 1.19 111.001 177.458 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.22 -35.11 62.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 2.1 111.036 177.787 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 14.5 p-10 -67.27 -29.44 69.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.425 1.078 . . . . 3.61 109.332 -178.877 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 31.6 mm -77.32 -36.88 24.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.559 1.162 . . . . 1.99 109.308 178.456 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 66.3 t -63.83 -34.81 70.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 2.18 109.292 175.242 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -73.15 -33.66 65.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 3.78 110.317 177.774 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.48 -58.23 7.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 1.94 109.289 -179.219 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 20.4 ptm -62.61 -22.73 66.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 2.8 110.98 -174.836 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -66.69 -41.23 88.38 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.497 1.123 . . . . 2.44 110.313 176.093 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 75.1 ttt180 -55.93 -28.87 58.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.443 1.089 . . . . 7.58 110.269 -174.705 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 96.0 m-85 -96.92 28.85 3.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 3.89 110.973 -176.683 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -100.76 -149.98 23.88 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.447 1.092 . . . . 1.7 111.04 173.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 8.0 m -143.68 -88.85 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 0.757 . . . . 3.21 109.983 177.214 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 78.7 ttt180 -174.61 -53.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 9.67 110.298 -175.737 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 18.8 p-10 -71.59 -32.33 67.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 4.74 109.261 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 129.79 62.03 0.1 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.516 1.135 . . . . 2.77 111.032 179.729 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 15.2 ttmm -146.96 143.18 28.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 0.754 . . . . 6.04 109.264 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 34.6 p -88.52 150.66 22.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 3.35 110.428 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 21.3 p -72.96 -18.34 61.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.105 . . . . 4.15 109.985 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -149.74 -91.31 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 5.95 109.291 173.349 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 18.4 mttt -154.59 137.92 15.78 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.576 1.173 . . . . 5.07 109.333 178.876 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 10.9 mm -116.89 102.11 13.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 2.6 109.331 178.745 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 45.8 p -101.86 132.19 47.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.424 1.077 . . . . 3.67 110.415 -167.315 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 79.6 mt -78.55 98.57 2.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 2.91 109.283 170.218 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -61.12 -51.91 67.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 2.41 109.299 -175.79 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -176.29 157.1 1.7 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 3.04 109.311 -179.634 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . 0.534 ' HB2' ' CZ ' ' A' ' 48' ' ' TYR . 0.0 OUTLIER -138.43 167.85 21.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 3.02 108.341 176.317 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -157.55 164.22 32.94 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.563 1.164 . . . . 1.47 111.039 -178.707 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 40.9 tt0 -109.07 132.13 54.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 0.758 . . . . 3.32 110.336 -177.307 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.9 mt -114.98 76.04 0.97 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 2.68 109.236 -179.718 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 31.3 tp10 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 7.28 110.313 179.666 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.496 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.403 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.419 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.42 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.434 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.67 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.356 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.416 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.482 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 61.9 t -73.35 137.6 23.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 2.26 109.322 -172.087 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.415 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.439 1.087 . . . . 2.31 109.27 -179.279 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.412 ' O ' ' C ' ' A' ' 2' ' ' VAL . 11.3 tpt . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.526 0.203 . . . . 10.78 110.958 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.598 ' O ' ' CG ' ' A' ' 3' ' ' ASN . 35.6 m 39.79 40.06 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 6.69 109.239 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . 0.598 ' CG ' ' O ' ' A' ' 2' ' ' VAL . 4.9 p30 55.62 148.32 0.05 OUTLIER Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.428 1.08 . . . . 4.39 109.317 -176.646 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 145.82 31.81 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.525 1.803 . . . . 1.57 111.037 173.437 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 43.0 m -118.94 144.01 46.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 2.29 110.437 173.71 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 19.7 m -136.61 170.39 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 2.54 109.329 -178.879 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 16.6 p90 -162.68 164.74 26.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 4.36 111.006 -178.526 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.2 p90 -154.97 160.05 40.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 6.18 110.959 177.837 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.41 ' OD2' ' NH1' ' A' ' 19' ' ' ARG . 6.4 t70 -102.48 147.83 26.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 2.63 109.321 -172.526 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.6 mp -114.78 131.2 67.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 2.47 109.293 175.302 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -116.47 118.86 33.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 1.79 109.322 -178.203 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 90.1 t -99.23 96.15 4.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.484 1.115 . . . . 2.74 109.365 177.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . 0.427 ' OD2' ' NZ ' ' A' ' 154' ' ' LYS . 15.4 m-20 52.94 83.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 2.41 109.251 178.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.92 41.79 10.9 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.487 1.117 . . . . 1.78 111.052 174.662 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -154.79 127.39 4.04 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.495 0.762 . . . . 2.89 110.327 177.37 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 114.71 4.09 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.443 1.76 . . . . 1.49 110.993 179.513 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 25.7 tp -80.81 -43.9 19.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 3.13 109.256 -178.562 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 162.33 -169.38 37.63 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.471 1.107 . . . . 1.11 111.035 -178.209 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.41 ' NH1' ' OD2' ' A' ' 9' ' ' ASP . 6.2 mtm-85 -125.81 147.44 49.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 0.767 . . . . 6.28 110.273 -176.789 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 85.1 t -124.99 136.46 60.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 2.42 109.357 175.636 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 91.5 p -117.67 167.95 10.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 2.58 109.955 -174.331 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 80.9 m-85 -145.95 134.4 21.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 3.82 110.987 178.514 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.488 ' O ' ' C ' ' A' ' 24' ' ' LEU . 32.9 mt-10 -66.77 -12.52 59.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 3.04 110.234 -179.313 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.488 ' C ' ' O ' ' A' ' 23' ' ' GLU . 1.0 OUTLIER 31.04 84.31 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 3.81 109.33 -175.865 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 28.8 m-85 -72.43 76.93 1.04 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 3.16 111.007 179.296 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -79.86 -6.03 56.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 1.85 109.333 177.565 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.3 t70 -47.66 -57.19 5.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.549 1.156 . . . . 2.26 109.327 -176.439 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 10.7 ptmm? -106.85 -6.99 17.31 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.548 1.155 . . . . 7.25 109.31 -168.017 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -141.35 69.54 26.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 2.29 109.329 179.859 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 58.03 4.72 Favored 'Trans proline' 0 C--N 1.361 1.219 0 O-C-N 124.519 1.8 . . . . 2.7 111.007 175.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 32.7 ttmt -158.25 -53.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 4.44 109.265 178.526 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -55.22 -44.93 75.88 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 2.17 110.44 170.335 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.65 -35.43 72.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 2.11 109.34 -179.519 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.1 tm-20 -57.31 -50.48 72.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 3.85 110.348 -177.48 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 21.5 m-80 -50.99 -58.3 6.4 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.467 1.105 . . . . 3.85 109.286 179.728 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 18.2 t80 -60.49 -38.6 84.8 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 4.88 111.031 -176.773 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.8 ttt180 -64.5 -39.84 94.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 5.49 110.301 -178.457 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -67.63 -36.38 80.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 1.91 109.335 -177.556 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 68.4 mt -77.63 -4.49 46.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 2.19 109.268 -174.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.0 -2.41 58.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 2.86 110.032 174.042 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.493 ' O ' ' C ' ' A' ' 42' ' ' GLY . 12.4 t -155.75 27.78 0.38 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 2.82 110.434 -179.388 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . 0.493 ' C ' ' O ' ' A' ' 41' ' ' THR . . . -34.01 -77.6 0.04 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.476 1.11 . . . . 2.64 110.956 -166.513 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 21.9 mm-40 47.45 29.85 1.46 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.46 0.741 . . . . 8.14 110.327 -167.4 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.14 30.34 0.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 5.4 109.285 -175.634 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 138.31 -58.16 0.63 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.481 1.113 . . . . 4.64 110.964 -179.131 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 29.2 p90 -171.51 -171.55 0.94 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.539 0.788 . . . . 5.13 111.028 -177.484 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 141.57 105.43 0.57 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.566 1.166 . . . . 3.02 110.988 177.357 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 19.0 m-85 42.94 62.7 1.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 0.731 . . . . 6.81 110.968 174.559 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 14.9 tppt? -159.51 92.85 1.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 3.11 109.339 178.32 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 111.84 -16.38 25.81 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.444 1.09 . . . . 2.82 110.975 179.031 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.69 153.93 41.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 5.05 109.997 -179.715 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . 0.634 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 8.2 p -143.99 96.73 2.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 4.38 108.301 -177.637 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.634 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 32.1 p90 45.31 -173.93 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.415 1.072 . . . . 8.76 111.051 177.256 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . 0.444 ' CG ' ' O ' ' A' ' 54' ' ' HIS . 5.1 t-160 -173.28 69.93 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 4.01 109.626 179.369 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 4.2 ttm-85 75.81 107.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 6.01 110.29 -179.569 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 39.2 mt -117.67 129.54 73.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 1.89 109.306 178.638 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.444 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 70.1 mt -135.06 137.23 26.53 Favored Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.543 1.152 . . . . 2.02 109.281 -173.76 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . 0.444 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.06 117.94 5.08 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.44 1.758 . . . . 2.01 110.947 -167.864 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.1 38.36 47.58 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.504 1.127 . . . . 0.87 111.055 176.487 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -144.17 -65.18 0.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 0.739 . . . . 3.18 111.031 177.002 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.516 ' HG3' ' CD2' ' A' ' 113' ' ' PHE . 2.7 tmm? -169.96 146.43 3.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 2.76 111.061 -169.172 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . 0.548 ' SG ' ' SD ' ' A' ' 142' ' ' MET . 14.3 p -118.17 123.44 45.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 2.96 108.274 159.018 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -104.6 164.2 11.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.116 . . . . 6.65 110.326 -173.098 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -131.43 143.33 14.8 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 2.73 111.011 176.817 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -149.1 148.01 18.98 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 110.97 -0.852 . . . . 3.61 110.97 179.354 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.416 ' O ' ' HB3' ' A' ' 67' ' ' PHE . 6.9 t0 -149.39 148.63 29.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.56 0.8 . . . . 7.88 109.242 -172.373 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.446 ' O ' ' CB ' ' A' ' 68' ' ' THR . 13.5 t80 78.98 31.86 0.29 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 7.41 111.001 158.332 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' THR . . . . . 0.446 ' CB ' ' O ' ' A' ' 67' ' ' PHE . 0.7 OUTLIER 173.78 -53.92 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.122 . . . . 5.58 110.383 170.872 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 61.5 mmt-85 -148.71 101.86 3.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 8.45 110.261 -169.489 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 6.8 m-70 -90.67 59.08 4.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 6.81 109.637 174.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -178.72 -43.75 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 9.56 109.25 -177.731 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -81.41 -75.94 1.08 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.51 1.132 . . . . 5.44 111.027 -179.588 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.4 t -161.58 -50.45 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 0.746 . . . . 6.34 110.384 176.661 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 42.03 -129.85 4.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.459 1.099 . . . . 3.91 110.985 178.679 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 82.21 -76.09 2.26 Favored Glycine 0 CA--C 1.53 1.001 0 N-CA-C 111.043 -0.823 . . . . 3.84 111.043 177.604 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 54.9 mttm 64.43 161.49 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 0.728 . . . . 6.27 109.251 -178.029 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.0 t -117.81 165.67 13.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 2.82 110.006 -178.013 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 10.2 pt -78.33 -15.11 13.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 2.79 109.303 -177.013 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 44.4 m-85 -87.54 -6.72 58.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.463 1.102 . . . . 3.94 110.947 -177.912 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 118.72 69.68 0.34 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.534 1.146 . . . . 3.06 110.965 175.597 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 83.47 -39.75 0.08 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.469 0.746 . . . . 3.18 110.304 170.279 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -153.53 174.41 14.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 5.61 109.262 178.852 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -153.91 173.26 16.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 3.66 111.012 179.465 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -65.34 179.53 0.75 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 4.67 110.304 -170.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -109.87 -161.48 0.76 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.608 1.193 . . . . 3.33 109.277 177.04 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -149.12 -72.59 0.19 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 4.65 110.296 -179.369 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 3.3 p30 179.3 172.02 0.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 2.56 109.244 -174.689 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 64.7 m-85 -117.69 42.68 2.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 3.07 111.04 177.52 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 37.0 mt -60.2 -42.3 89.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 2.34 109.323 178.188 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.2 mp -77.28 161.13 28.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 3.29 109.272 176.477 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 11.6 mtpp -134.38 179.62 6.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 4.46 109.341 -175.607 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 12.9 m80 -99.69 87.83 3.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 3.61 109.535 176.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.9 p -67.59 -42.46 82.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 1.95 110.352 -176.556 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 173.72 -144.58 7.74 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.398 1.061 . . . . 0.57 110.959 -178.077 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 150.19 38.07 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.481 1.779 . . . . 0.77 110.99 -176.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 100.32 -24.88 30.41 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.418 1.074 . . . . 2.09 111.02 178.715 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.0 mm -63.45 142.62 16.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 2.26 109.312 -177.574 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.3 tt -114.83 114.72 25.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 3.31 109.268 175.498 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 3.5 p -109.42 173.13 6.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.155 . . . . 3.09 109.968 -179.245 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 22.1 mmm -118.33 127.79 54.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 2.31 110.958 179.494 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -77.46 147.45 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 2.14 109.285 176.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 2.8 p30 -157.92 146.8 19.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 3.46 109.248 -177.041 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -105.09 19.17 21.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 3.14 109.309 -179.666 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 146.41 -165.54 28.27 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.477 1.11 . . . . 2.19 110.958 -175.151 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.98 123.91 8.25 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.441 1.759 . . . . 2.72 111.004 -179.68 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.8 m120 66.45 42.72 2.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 4.29 109.294 174.439 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 26.7 p -118.47 -2.36 11.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.556 1.16 . . . . 3.8 110.383 176.265 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 69.5 m-80 -54.82 116.77 2.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 4.78 109.284 179.053 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -116.77 37.32 3.41 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.487 1.117 . . . . 2.66 110.974 -177.424 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 15.4 m 61.53 27.64 17.1 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.486 0.757 . . . . 4.13 110.067 174.847 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.0 mp0 -91.73 73.99 5.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 5.52 110.286 173.662 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 30.4 p90 -62.41 168.35 3.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.146 . . . . 4.23 111.018 -176.153 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.516 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 16.2 t80 -150.52 112.73 4.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 6.73 110.992 -173.463 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 21.6 mt -82.48 141.59 14.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 2.43 109.361 -179.866 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 6.5 m -100.61 135.58 41.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.47 1.106 . . . . 2.37 108.31 176.262 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.6 m -116.01 15.67 16.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 2.78 110.435 171.182 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.89 176.43 3.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.417 1.073 . . . . 1.56 109.234 178.385 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . 0.499 ' NZ ' ' OE1' ' A' ' 120' ' ' GLU . 31.8 tttm -68.33 124.89 24.75 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.479 1.112 . . . . 4.3 109.307 178.384 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 2.2 p -126.9 78.33 1.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.429 1.081 . . . . 1.86 110.36 -178.445 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . 0.499 ' OE1' ' NZ ' ' A' ' 118' ' ' LYS . 10.7 pt-20 -80.53 -19.28 46.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 3.86 110.315 -173.057 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 4.8 p90 -85.31 -5.76 59.29 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.938 -1.134 . . . . 1.37 107.938 -174.879 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 96.5 mt -108.99 4.01 22.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 1.63 109.285 176.059 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -80.42 125.6 30.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 2.87 109.303 -178.097 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 97.63 -21.39 46.35 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.534 1.146 . . . . 2.46 111.037 179.357 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 26.9 tptp -90.04 -39.94 12.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 6.72 109.268 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 6.2 m-70 -104.79 151.52 23.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.563 1.164 . . . . 3.02 109.609 -175.915 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 85.6 t -96.86 129.83 46.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 2.15 109.281 177.83 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 70.7 t -105.62 118.06 52.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 1.97 109.363 179.399 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 19.7 p90 -131.93 7.67 4.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 4.61 110.977 -177.367 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -153.83 158.85 28.35 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.612 1.195 . . . . 0.93 111.007 -175.211 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -153.92 138.59 16.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 0.785 . . . . 3.38 109.316 177.56 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 74.0 t -77.0 105.76 6.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 2.62 109.25 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . 0.455 ' NZ ' ' OE2' ' A' ' 134' ' ' GLU . 6.0 ptmm? -73.2 -37.8 66.34 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.08 . . . . 4.57 109.3 175.804 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . 0.455 ' OE2' ' NZ ' ' A' ' 133' ' ' LYS . 41.3 mt-10 -147.45 143.36 27.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 3.01 110.278 -179.811 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 119.28 -0.74 14.43 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.467 1.104 . . . . 1.17 110.973 176.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.28 -30.47 50.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 0.789 . . . . 2.3 111.052 177.308 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.9 t-20 -66.25 -39.06 89.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 4.1 109.291 177.358 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 30.2 mm -72.49 -32.86 43.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 2.15 109.299 -178.78 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 37.1 t -63.99 -49.07 83.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 2.0 109.288 174.814 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -59.85 -33.5 71.87 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.561 1.163 . . . . 3.63 110.316 178.67 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -67.65 -48.56 66.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 1.74 109.236 -178.565 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 142' ' ' MET . . . . . 0.548 ' SD ' ' SG ' ' A' ' 62' ' ' CYS . 6.4 ptm -73.25 -15.78 61.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 2.67 111.021 -178.019 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -84.81 -1.03 55.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 3.96 110.288 176.435 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.88 -44.03 12.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 7.49 110.309 176.359 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 40.3 m-85 -66.78 -51.03 60.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 4.12 110.983 -177.687 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -86.93 137.26 14.63 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.536 1.147 . . . . 3.18 111.046 169.864 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 3.9 m 174.64 -67.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.753 . . . . 5.72 109.986 -160.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 33.0 ttt-85 -72.33 -70.8 0.32 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 10.95 110.289 -166.053 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.2 p-10 -105.55 47.34 0.88 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 4.19 109.318 -163.299 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . 0.465 ' O ' ' CB ' ' A' ' 151' ' ' LYS . . . 55.58 84.53 0.03 OUTLIER Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.466 1.104 . . . . 2.52 111.012 -178.239 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . 0.465 ' CB ' ' O ' ' A' ' 150' ' ' GLY . 6.4 pttt 85.83 158.82 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.558 0.799 . . . . 4.33 109.289 178.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 11.3 t -77.11 -172.17 2.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 4.29 110.371 -173.603 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 22.9 m -134.56 62.16 1.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 5.61 109.988 179.238 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . 0.427 ' NZ ' ' OD2' ' A' ' 13' ' ' ASP . 0.3 OUTLIER -159.29 -151.56 0.27 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.461 1.101 . . . . 5.02 109.305 -177.003 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 97.3 mttt -123.3 85.35 2.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 5.38 109.326 -176.384 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 19.8 mt -95.74 98.19 7.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.158 . . . . 2.78 109.282 169.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 6.4 p -119.16 154.63 32.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 2.59 110.435 -172.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 96.7 mt -86.57 112.92 23.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.137 . . . . 1.98 109.291 177.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -64.04 -59.31 4.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 2.49 109.322 -179.419 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 26.0 m-20 -156.09 169.5 24.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 3.57 109.288 -177.223 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 5.6 p -129.59 161.87 29.54 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 4.01 108.278 179.751 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -137.81 171.92 23.07 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.495 1.122 . . . . 2.33 111.005 -179.062 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -147.28 115.14 6.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 4.26 110.355 -179.185 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 3.6 mt -87.63 73.26 9.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 2.6 109.299 -177.478 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.16 . . . . 5.45 110.193 -179.412 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.532 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.411 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.435 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.659 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.389 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.41 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.515 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 28.7 t -78.7 135.53 25.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 2.96 109.366 -173.466 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.428 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 3.51 109.27 178.586 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.511 ' O ' ' C ' ' A' ' 2' ' ' VAL . 12.5 ptt? . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.508 0.194 . . . . 11.45 110.999 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.511 ' C ' ' O ' ' A' ' 1' ' ' MET . 6.7 m 33.5 61.5 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 4.74 109.306 176.79 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 66.1 m-20 60.12 92.02 0.07 OUTLIER Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 3.27 109.219 178.437 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 164.05 34.15 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.436 1.756 . . . . 1.97 111.029 -178.482 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 28.3 m -122.1 139.07 54.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.584 1.177 . . . . 1.98 110.461 -179.45 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 6.3 m -128.96 164.96 29.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 2.68 109.291 -178.077 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 26.1 p90 -118.0 156.03 29.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.09 . . . . 4.15 110.999 176.304 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 14.2 t80 -145.81 105.57 3.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 5.55 110.946 -172.62 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.5 t0 -96.44 129.35 43.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 2.11 109.297 -170.457 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.7 mp -108.2 138.87 32.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 2.44 109.268 178.594 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -120.66 125.57 48.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 1.85 109.334 177.811 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 42.3 t -108.41 99.02 7.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.605 1.191 . . . . 1.98 109.314 177.358 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 88.5 m-20 50.94 83.03 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 2.58 109.286 179.162 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.45 43.99 10.82 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.554 1.158 . . . . 1.31 111.027 174.863 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -154.98 119.69 2.56 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.562 0.801 . . . . 3.52 110.288 177.712 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.92 114.03 3.93 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.433 1.754 . . . . 0.97 111.009 178.622 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 26.9 tp -75.78 -43.82 44.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 3.44 109.349 -178.202 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 151.44 -176.3 29.94 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.51 1.131 . . . . 0.88 110.968 -178.802 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -112.15 132.1 55.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 0.772 . . . . 5.66 110.364 -177.76 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 54.3 t -84.99 -60.88 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.418 1.074 . . . . 2.94 109.23 -176.567 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 74.15 137.58 0.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 3.4 109.997 178.106 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 52.6 m-85 -133.61 163.08 30.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.569 1.168 . . . . 3.15 110.96 -178.38 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -112.72 130.28 56.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 2.3 110.288 172.015 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 33.2 mt -102.32 110.93 23.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 3.4 109.292 -174.88 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -77.19 77.5 3.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 3.87 111.026 -179.428 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.85 -19.7 57.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 1.7 109.351 -179.388 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.0 t70 -54.69 -42.44 71.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 2.57 109.289 -179.883 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 44.4 mttm -101.21 -38.12 8.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 3.67 109.271 -171.016 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.3 m -138.4 84.96 18.65 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 2.04 109.285 -177.024 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -28.71 8.95 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.453 1.764 . . . . 2.46 110.985 -176.812 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 60.1 mttp -63.93 -58.88 5.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 1.125 . . . . 4.97 109.358 -177.711 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -62.43 -38.77 91.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.586 1.179 . . . . 1.94 110.444 -178.59 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.26 -42.62 96.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 1.147 . . . . 2.01 109.251 -177.758 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 17.8 tt0 -62.62 -42.99 99.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 2.86 110.265 -176.522 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 55.3 t30 -51.02 -46.61 61.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 3.69 109.28 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 8.8 t80 -72.48 -39.45 67.7 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.142 . . . . 4.94 110.938 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.7 ttp180 -54.91 -45.07 74.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 7.56 110.32 179.416 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.76 -33.06 75.08 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.487 1.117 . . . . 1.75 109.272 -174.677 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 66.3 mt -75.18 -4.85 41.21 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.526 1.141 . . . . 2.35 109.361 -176.408 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 5.6 t -105.12 -43.56 5.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.452 1.095 . . . . 3.29 109.991 172.107 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.425 ' O ' ' CG2' ' A' ' 41' ' ' THR . 9.8 t -138.73 86.1 2.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 4.58 110.356 176.642 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . 0.571 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -146.99 86.92 0.16 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 4.58 110.974 -175.607 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 48.5 mm-40 -59.13 -23.51 62.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 0.808 . . . . 6.81 110.317 166.65 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.15 -25.19 17.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 5.1 109.301 179.533 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . 0.668 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -122.23 15.54 8.75 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 5.67 111.028 -170.65 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.668 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 28.2 p90 44.11 -174.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 3.64 110.941 -179.688 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -114.71 167.24 12.27 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.445 1.091 . . . . 3.1 111.001 -176.118 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . 0.505 ' O ' ' C ' ' A' ' 49' ' ' LYS . 0.9 OUTLIER -62.75 -67.6 0.41 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 0.751 . . . . 7.85 110.998 -178.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . 0.505 ' C ' ' O ' ' A' ' 48' ' ' TYR . 40.4 mttm 28.34 47.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 3.59 109.302 -172.354 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.47 ' O ' ' C ' ' A' ' 51' ' ' SER . . . -74.06 71.98 1.4 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.464 1.102 . . . . 5.47 110.998 178.828 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' SER . . . . . 0.47 ' C ' ' O ' ' A' ' 50' ' ' GLY . 50.0 m -33.57 126.43 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 0.778 . . . . 6.16 109.99 179.385 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 79.43 -168.06 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 5.19 108.321 174.445 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 11.6 p90 -150.82 163.23 39.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 9.02 111.002 -173.399 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 89.7 m-70 -63.48 -85.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.614 1.197 . . . . 4.5 109.669 177.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -166.47 135.62 3.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 5.1 110.241 178.038 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 38.8 mt -101.25 135.26 38.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 2.11 109.272 -175.747 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.416 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 66.9 mt -127.33 128.23 24.09 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 1.99 109.242 174.283 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . 0.416 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -74.99 127.15 10.46 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.448 1.762 . . . . 1.1 111.007 -177.36 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 77.26 44.41 13.55 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.552 1.158 . . . . 0.92 110.975 178.396 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.477 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 3.5 t80 -155.48 -66.79 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.587 0.816 . . . . 3.38 110.992 173.45 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.477 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -174.69 164.03 3.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 2.55 111.076 -176.418 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 86.0 m -131.91 171.09 13.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 3.32 108.325 172.034 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 1.6 pm0 -161.98 172.88 15.25 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.111 . . . . 7.3 110.328 177.598 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -81.08 -128.26 0.87 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.495 1.122 . . . . 3.59 111.004 177.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -152.67 -168.86 17.27 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.988 -0.845 . . . . 4.56 110.988 -174.07 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -91.32 171.6 9.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.413 0.713 . . . . 5.53 109.309 177.574 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 25.4 t80 -137.8 -63.3 0.58 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 6.28 110.965 -179.41 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -101.68 -27.29 13.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 6.06 110.407 -174.342 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.419 ' HB2' ' C ' ' A' ' 74' ' ' GLY . 0.1 OUTLIER -85.74 -43.38 13.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 11.22 110.297 -171.837 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . 0.459 ' O ' ' CB ' ' A' ' 71' ' ' ASN . 0.4 OUTLIER 56.61 92.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 4.86 109.597 176.847 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.459 ' CB ' ' O ' ' A' ' 70' ' ' HIS . 15.2 t-20 82.41 -52.16 0.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 6.18 109.293 172.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -43.34 -57.36 4.37 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.448 1.093 . . . . 5.9 111.019 -177.844 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 23.4 m -152.03 -68.87 0.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 0.783 . . . . 4.67 110.403 -179.823 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . 0.419 ' C ' ' HB2' ' A' ' 69' ' ' ARG . . . -175.69 -80.11 0.05 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.535 1.147 . . . . 5.07 110.983 -179.391 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -159.4 -160.7 10.62 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 110.995 -0.842 . . . . 3.21 110.995 -172.496 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 67.9 mttt -128.77 171.06 12.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 0.763 . . . . 5.39 109.322 -179.343 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 7.9 p -115.0 168.41 9.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 2.75 110.01 179.436 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 3.9 pt -68.1 -22.83 28.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 3.54 109.285 179.353 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 74.4 m-85 -89.56 -8.48 52.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.528 1.143 . . . . 4.32 110.979 -177.574 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 139.17 -178.42 19.53 Favored Glycine 0 CA--C 1.528 0.88 0 O-C-N 124.486 1.116 . . . . 2.86 111.044 179.235 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 30.3 tt0 -54.29 -34.78 61.63 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.417 0.716 . . . . 3.39 110.356 177.417 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 27.2 mttp -144.27 162.8 35.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 4.91 109.339 177.716 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 17.4 p90 -162.97 158.17 21.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.145 . . . . 3.3 111.059 169.931 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.2 pm0 -60.29 164.97 3.83 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 3.35 110.263 -169.239 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -94.27 148.42 22.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 3.29 109.313 177.529 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 4.6 mp0 -72.4 -73.99 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 4.27 110.329 -174.229 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 15.8 p30 -168.61 177.88 4.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.158 . . . . 2.22 109.324 -175.466 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 69.4 m-85 -118.37 41.15 3.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 3.5 111.046 177.699 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 77.7 mt -60.93 -44.65 98.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.128 . . . . 2.01 109.273 178.659 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mp -81.13 165.97 21.1 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.503 1.127 . . . . 3.35 109.284 178.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 24.4 pttm -143.35 -179.94 6.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 5.63 109.21 -177.042 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 9.2 m80 -97.14 96.0 8.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 3.55 109.612 179.083 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 18.3 p -74.78 -41.29 60.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 1.92 110.408 -177.887 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 171.47 -140.55 5.93 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.476 1.11 . . . . 0.59 111.068 -179.508 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 153.12 41.53 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.469 1.773 . . . . 0.74 111.035 -178.668 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 83.45 29.72 32.24 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.511 1.132 . . . . 0.74 111.021 176.669 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.6 mm -117.27 133.15 64.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 0.763 . . . . 1.91 109.285 -177.041 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 6.2 tt -97.6 102.23 13.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 3.15 109.26 -179.75 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 12.8 t -104.43 174.39 5.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 2.69 110.027 -173.791 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 5.7 tpt -126.45 140.0 52.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.155 . . . . 3.54 111.037 -174.088 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . 0.438 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -95.69 -96.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 2.73 109.306 -172.572 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . 0.438 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 8.0 m-20 78.66 120.55 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.413 1.07 . . . . 4.4 109.289 177.753 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -78.78 59.86 2.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 2.27 109.34 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 117.54 -178.54 17.04 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.444 1.09 . . . . 1.24 110.99 -178.833 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 136.25 20.05 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.445 1.761 . . . . 1.64 110.994 179.401 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 63.1 40.24 9.22 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.567 1.167 . . . . 3.52 109.294 171.66 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 9.5 p -118.54 1.35 11.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 4.2 110.443 170.415 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . 0.446 ' OD1' ' C ' ' A' ' 108' ' ' ASN . 13.8 t-20 -58.18 115.41 2.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.142 . . . . 5.34 109.329 179.71 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -121.75 -61.67 0.22 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.49 1.119 . . . . 2.57 110.968 175.009 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 3.7 m -167.26 77.82 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 0.783 . . . . 3.21 109.975 175.656 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 5.4 pm0 -154.35 98.71 2.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 5.97 110.307 -176.678 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -123.92 150.16 45.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 5.47 110.998 -178.02 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 29.8 m-85 -130.55 133.2 46.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 6.58 111.019 -174.619 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 3.9 mt -94.87 131.26 42.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 2.06 109.31 -179.116 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 64.7 m -94.16 136.62 34.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 2.46 108.314 -175.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 36.0 p -111.68 20.39 17.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 3.14 110.48 176.814 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.75 170.28 3.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 1.94 109.27 -172.13 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 31.3 tttp -80.0 85.56 5.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 4.54 109.309 -176.647 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 72.9 p -93.44 85.34 4.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 1.84 110.381 175.73 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -103.74 14.77 30.29 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.449 1.093 . . . . 2.75 110.293 -170.189 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 17.1 p90 -100.46 1.77 41.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 1.07 107.994 173.238 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 20.2 mt -111.13 -7.55 14.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 2.13 109.287 175.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 37.7 t70 -51.83 -61.41 2.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.424 1.078 . . . . 2.3 109.317 -163.17 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -77.83 -8.38 87.28 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.46 1.1 . . . . 2.55 111.03 -170.649 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.3 mmmm -101.29 -8.52 22.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 6.18 109.357 -176.323 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -125.09 170.69 10.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 3.18 109.593 -175.37 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 2.2 t -125.67 137.76 56.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 1.98 109.337 179.762 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 3.2 t -115.88 134.16 60.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 1.88 109.278 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 21.0 p90 -153.75 28.82 0.48 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 4.66 110.982 -173.903 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 176.21 174.83 43.06 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.546 1.154 . . . . 0.78 111.042 178.562 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 10.4 pttp -153.2 170.91 19.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 0.734 . . . . 4.19 109.352 179.744 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 70.6 t -79.23 143.91 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 2.04 109.322 176.202 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 19.5 ttpt -87.85 -76.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 6.41 109.304 -178.552 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 51.7 mt-10 -148.84 55.76 1.01 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 2.97 110.276 -176.881 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -144.05 26.53 2.04 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.442 1.089 . . . . 2.11 110.978 -176.768 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 88.7 mmm -59.92 -39.52 85.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 0.756 . . . . 2.5 111.021 178.856 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -63.84 -37.17 86.39 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.541 1.151 . . . . 4.17 109.29 -179.258 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 32.6 mm -70.92 -40.76 76.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.13 . . . . 2.03 109.32 -177.03 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 42.6 t -66.82 -46.38 85.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 2.04 109.275 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -67.4 -39.73 85.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 3.57 110.23 -176.098 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.53 -35.26 72.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.457 1.098 . . . . 2.46 109.249 178.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 16.8 ttp -61.79 -26.33 68.03 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.415 1.072 . . . . 2.78 110.987 -176.838 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 76.2 mt-10 -69.0 -21.1 64.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 2.74 110.267 -176.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 7.5 ptm180 -65.11 -22.82 67.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 8.44 110.302 -177.121 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 41.0 m-85 -86.34 -25.75 25.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 4.66 111.021 179.269 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -65.48 168.78 30.32 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.454 1.096 . . . . 2.05 111.009 176.206 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 11.3 m -153.98 -77.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 0.77 . . . . 3.84 109.995 -177.241 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 54.8 ttm-85 -167.46 -44.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 7.96 110.249 -170.668 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 9.7 p30 -65.21 -14.02 59.65 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.503 1.127 . . . . 3.96 109.287 -179.198 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 99.89 -36.56 4.03 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.498 1.123 . . . . 2.75 110.989 171.11 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . 0.419 ' O ' ' C ' ' A' ' 152' ' ' THR . 5.5 tppt? -102.38 51.93 0.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.564 0.803 . . . . 5.36 109.356 -173.633 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 152' ' ' THR . . . . . 0.419 ' C ' ' O ' ' A' ' 151' ' ' LYS . 48.1 p 38.17 -149.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 3.52 110.408 177.372 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 93.6 p -133.52 17.58 3.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 4.25 110.065 169.673 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 88.8 mttt -139.37 -119.41 0.13 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 5.4 109.218 -178.406 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 21.9 tttp -157.43 137.17 12.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 5.81 109.322 179.074 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 19.4 mm -124.98 96.68 3.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.578 1.174 . . . . 2.8 109.308 179.281 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 55.5 p -109.01 142.13 40.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 2.67 110.437 -171.489 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 77.6 mt -73.22 115.95 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 2.93 109.304 170.163 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -75.91 -62.3 1.64 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 2.41 109.294 179.334 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 21.4 m-20 -158.3 164.91 35.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.133 . . . . 3.55 109.31 -176.71 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.9 p -150.03 152.22 34.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 2.64 108.248 177.806 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -174.2 169.2 42.18 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.53 1.144 . . . . 1.55 110.989 -179.355 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 32.5 tt0 -91.68 143.65 26.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 0.758 . . . . 3.4 110.253 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 20.7 mt -86.46 63.29 7.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.105 . . . . 2.89 109.226 178.214 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.102 . . . . 6.9 110.311 -179.087 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.535 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.426 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.409 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.422 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.426 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.644 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.406 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.439 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.493 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 41.8 t -88.44 139.38 17.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 2.24 109.291 -169.859 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.438 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.564 1.165 . . . . 2.54 109.366 -179.421 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 72.9 mtm . . . . . 0 N--CA 1.453 -0.293 0 CA-C-O 120.524 0.202 . . . . 9.57 110.971 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 9.2 p -157.55 148.06 10.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 5.69 109.265 -179.044 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -142.69 80.28 14.33 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.551 1.157 . . . . 3.68 109.284 -179.088 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 142.88 28.68 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.553 1.818 . . . . 2.18 111.071 -178.635 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 91.0 m -84.07 156.45 22.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 2.41 110.391 -174.422 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 10.4 m -126.9 131.62 70.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 2.22 109.309 168.81 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 24.0 p90 -90.5 143.73 26.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.102 . . . . 4.12 110.965 -174.011 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -138.53 112.39 8.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 4.38 110.975 179.875 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -95.81 127.6 41.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 2.35 109.338 -175.247 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.7 mp -102.48 135.79 37.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 2.45 109.334 -177.733 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -128.15 122.36 31.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 2.09 109.335 175.095 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 52.1 t -107.42 102.41 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 2.06 109.256 -179.033 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 46.24 83.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 2.86 109.238 -176.041 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.54 46.24 8.7 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.446 1.091 . . . . 2.11 111.036 174.818 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -153.73 104.13 2.51 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.531 0.783 . . . . 4.18 110.298 177.15 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 114.84 4.12 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.469 1.773 . . . . 1.5 110.992 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -74.22 -44.85 51.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 3.33 109.25 178.804 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 151.08 -168.14 30.7 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.518 1.136 . . . . 1.36 111.024 -177.32 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtt-85 -112.24 126.33 55.12 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.485 0.756 . . . . 5.59 110.299 -176.377 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 75.8 t -84.2 -66.06 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 3.01 109.247 -176.875 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.1 m 79.49 133.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.137 . . . . 2.62 110.003 171.723 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -122.32 133.47 54.67 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.48 1.113 . . . . 3.99 111.023 179.203 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -61.96 -19.33 62.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 3.64 110.309 -175.403 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.6 mp 42.64 91.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 3.71 109.309 -170.409 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -71.57 73.39 0.76 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.098 . . . . 3.56 111.034 176.821 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.38 -20.13 59.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 2.6 109.261 -179.516 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 15.3 t0 -59.97 -36.01 76.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 2.76 109.251 -179.471 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.7 mptt -89.21 -44.93 9.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 4.6 109.326 -176.003 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.7 m -137.11 83.83 26.43 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 2.18 109.264 -176.639 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -31.71 5.99 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.549 1.815 . . . . 2.36 111.03 -177.721 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.01 -38.22 82.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 5.76 109.272 -175.46 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 22.6 m -75.6 -41.38 54.62 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 2.1 110.322 179.423 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.16 -31.07 72.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 1.72 109.271 179.794 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 42.3 tt0 -44.82 -55.51 5.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 4.2 110.265 -177.724 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 -52.03 -63.59 1.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 3.93 109.314 -177.749 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . 0.505 ' CD2' ' CE2' ' A' ' 129' ' ' PHE . 70.7 m-85 -61.16 -28.94 69.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 7.21 111.005 -172.323 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 24.0 tpp180 -64.41 -46.78 81.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.091 . . . . 6.31 110.267 176.144 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -63.88 -38.09 89.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 2.09 109.3 177.869 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 78.5 mt -66.17 -37.6 86.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.435 1.085 . . . . 2.75 109.336 -177.754 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 38.0 t -58.79 -58.19 9.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 2.81 109.997 -175.167 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.3 m -79.42 -26.19 41.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 3.64 110.386 -178.892 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . 0.527 ' O ' ' C ' ' A' ' 43' ' ' GLU . . . 109.08 -62.87 0.28 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.464 1.103 . . . . 2.87 111.001 -172.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . 0.527 ' C ' ' O ' ' A' ' 42' ' ' GLY . 35.2 mt-10 29.52 66.44 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 0.748 . . . . 7.46 110.317 178.64 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.499 ' HB3' ' O ' ' A' ' 43' ' ' GLU . 8.5 ttpt 77.94 -41.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 5.05 109.276 171.915 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . 0.629 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -93.07 37.88 3.29 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.502 1.126 . . . . 4.87 111.014 -167.239 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.629 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 36.3 p90 45.85 -170.18 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 0.768 . . . . 4.27 111.057 173.82 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -166.6 176.47 41.73 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.541 1.15 . . . . 2.63 110.993 -178.704 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 14.4 m-30 -94.91 68.39 3.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 0.756 . . . . 7.55 110.999 -177.579 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . 0.42 ' NZ ' ' O ' ' A' ' 159' ' ' ALA . 25.3 tptt -116.29 98.77 6.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 4.3 109.283 177.354 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 133.19 -16.49 4.66 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.497 1.123 . . . . 3.29 110.999 -179.139 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.2 p -62.37 166.49 5.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 0.766 . . . . 4.83 109.985 179.406 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . 0.662 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 7.5 p -142.18 92.86 2.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 5.31 108.323 -177.842 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.662 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 32.2 p90 47.02 -177.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 9.4 111.065 175.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 21.1 t-160 -160.78 -58.65 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 3.34 109.661 -173.428 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -155.2 133.62 11.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 6.13 110.296 175.105 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 12.1 mt -138.66 123.53 22.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.42 1.075 . . . . 1.79 109.323 -177.761 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.415 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 85.8 mt -127.85 131.43 23.8 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.49 1.119 . . . . 2.02 109.325 174.896 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . 0.415 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.0 123.44 7.89 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.487 1.782 . . . . 1.0 111.004 -178.849 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 78.23 43.31 13.47 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.521 1.138 . . . . 0.69 111.02 174.671 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 5.0 t80 -163.07 -69.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 0.75 . . . . 3.31 111.007 176.807 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.454 ' C ' ' SD ' ' A' ' 61' ' ' MET . 4.5 tmm? -156.7 143.82 18.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.1 . . . . 2.61 111.034 -167.638 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 48.4 t -118.78 101.45 8.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 2.76 108.289 173.549 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 48.1 tp60 -87.03 100.04 12.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.122 . . . . 5.7 110.341 178.572 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -105.06 -20.67 9.57 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.497 1.123 . . . . 3.1 111.049 -175.358 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -55.59 139.73 41.79 Favored Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.068 -0.813 . . . . 4.06 111.068 179.115 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -151.52 173.73 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 6.66 109.321 -173.658 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 2.6 t80 -161.5 -60.49 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 6.58 110.977 176.906 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' THR . . . . . 0.401 ' CG2' ' N ' ' A' ' 69' ' ' ARG . 0.3 OUTLIER -142.87 -57.09 0.43 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.528 1.143 . . . . 4.68 110.426 -166.329 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.401 ' N ' ' CG2' ' A' ' 68' ' ' THR . 14.6 mmt180 -84.25 -54.04 5.08 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.118 . . . . 8.95 110.259 -169.674 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 3.1 m-70 67.98 22.57 8.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 6.1 109.576 -176.522 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 13.2 t30 -111.43 -46.01 3.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.388 1.055 . . . . 7.06 109.279 -176.186 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -163.32 -59.08 0.02 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.428 1.08 . . . . 5.59 110.998 -175.883 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 88.3 m -98.42 -107.29 0.19 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 0.766 . . . . 3.98 110.399 179.619 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 78.47 -54.34 4.01 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.495 1.122 . . . . 2.75 111.034 177.363 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.25 105.78 0.33 Allowed Glycine 0 CA--C 1.529 0.907 0 N-CA-C 111.005 -0.838 . . . . 3.41 111.005 -171.229 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 3.5 mppt? -94.35 -172.67 2.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.436 0.727 . . . . 6.02 109.278 165.854 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 11.2 p -135.49 170.5 15.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 3.03 110.027 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 7.5 pt -81.42 -16.75 12.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.408 1.068 . . . . 2.92 109.352 -175.194 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 27.9 m-85 -89.64 -9.04 51.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.41 1.069 . . . . 4.59 111.039 -177.903 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 152.48 -67.01 0.33 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.521 1.138 . . . . 3.0 110.989 177.269 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 20.8 tt0 -156.24 -45.74 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.749 . . . . 3.8 110.365 -179.16 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? -135.89 173.82 11.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 4.31 109.308 173.173 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . 0.536 ' CD2' ' O ' ' A' ' 84' ' ' GLU . 13.4 p90 -170.56 156.67 5.49 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.528 1.142 . . . . 3.49 110.946 174.47 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.536 ' O ' ' CD2' ' A' ' 83' ' ' PHE . 47.0 mt-10 -64.58 162.2 16.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 4.14 110.3 -173.52 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . 0.419 ' CG ' ' N ' ' A' ' 86' ' ' GLU . 3.0 t70 -96.79 -90.16 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 5.72 109.239 -179.818 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . 0.419 ' N ' ' CG ' ' A' ' 85' ' ' ASP . 1.8 mt-10 174.53 -67.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 4.4 110.339 -173.561 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -179.11 163.88 1.36 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 2.95 109.387 -176.5 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 43.5 m-85 -99.98 47.07 0.95 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 3.12 111.001 177.064 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 48.0 mt -61.92 -31.56 51.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 2.11 109.33 178.036 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -76.99 171.28 15.05 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.576 1.173 . . . . 3.7 109.384 -178.804 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 14.6 mtpp -140.63 179.09 6.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.163 . . . . 3.71 109.263 178.928 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . 0.561 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 9.9 m170 -113.24 93.74 4.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 3.67 109.55 179.666 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.7 p -68.99 -42.73 76.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 2.01 110.444 -177.069 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 170.08 -137.43 4.47 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.489 1.118 . . . . 0.67 110.963 -179.196 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 152.59 40.7 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.443 1.76 . . . . 0.65 110.962 -179.236 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 88.54 15.64 59.78 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.507 1.129 . . . . 1.13 111.069 178.129 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 8.1 mm -104.86 120.41 55.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 1.76 109.234 -178.393 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 8.6 tt -89.29 103.0 15.66 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.425 1.078 . . . . 3.12 109.271 179.651 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 18.7 t -111.21 159.41 17.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 2.88 110.012 -176.485 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 25.4 mtp -98.09 154.31 17.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 2.61 110.968 -178.874 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . 0.426 ' O ' ' HB2' ' A' ' 102' ' ' ASN . . . -85.13 -91.25 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 2.94 109.297 -177.613 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . 0.426 ' HB2' ' O ' ' A' ' 101' ' ' ALA . 3.5 m-20 77.96 114.13 0.07 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 4.43 109.36 170.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -80.51 56.8 2.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 2.1 109.33 -178.222 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 117.68 -176.14 16.03 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.484 1.115 . . . . 1.73 111.041 -177.186 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 128.68 11.69 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.454 1.765 . . . . 2.65 111.03 -178.772 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 22.4 m-20 63.33 41.14 7.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 4.29 109.299 175.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' THR . . . . . 0.416 ' O ' ' C ' ' A' ' 108' ' ' ASN . 10.0 p -119.98 13.6 12.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 3.93 110.414 173.037 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . 0.581 ' C ' ' ND2' ' A' ' 108' ' ' ASN . 0.2 OUTLIER -35.78 128.14 0.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 6.58 109.31 172.491 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -125.81 20.42 6.42 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.453 1.096 . . . . 3.25 111.024 173.815 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 2.3 m 66.48 35.72 5.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 0.778 . . . . 3.38 109.916 178.576 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 22.5 tt0 -118.56 107.29 13.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 6.49 110.34 175.842 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 46.7 p90 -111.46 162.65 14.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.552 1.157 . . . . 3.88 110.952 -179.538 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 43.7 p90 -139.69 142.15 36.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 6.65 111.03 178.067 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 22.5 mt -85.98 107.69 16.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 2.08 109.28 -179.505 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -71.64 118.77 14.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 3.32 108.24 179.49 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -103.47 25.43 9.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 2.04 110.409 -178.311 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -171.01 172.0 5.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 1.56 109.299 178.858 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 52.8 tttp -81.19 120.31 24.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 4.92 109.264 179.662 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 67.7 p -127.16 90.25 3.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 2.12 110.417 179.3 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -77.39 -13.66 59.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 3.59 110.317 -173.775 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 10.2 p90 -85.89 -9.74 56.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.87 108.035 -176.874 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.7 mt -102.9 -17.91 15.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.437 1.086 . . . . 2.06 109.345 175.726 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . 0.561 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 13.1 t70 -57.84 -59.1 5.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 2.14 109.351 -171.617 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -87.27 59.34 4.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.469 1.106 . . . . 2.35 111.004 -174.495 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -172.7 -50.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 0.78 . . . . 5.44 109.2 -176.822 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 56.8 m-70 -94.7 163.71 13.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 3.74 109.579 -169.801 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 40.6 t -99.66 152.88 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 1.86 109.296 -177.489 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 16.0 t -134.47 120.79 34.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.604 1.19 . . . . 2.15 109.285 174.087 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.505 ' CE2' ' CD2' ' A' ' 36' ' ' PHE . 20.0 p90 -129.87 2.4 4.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 4.82 110.992 -177.019 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -144.48 157.36 27.18 Favored Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.505 1.128 . . . . 1.75 111.038 -172.482 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 16.2 tttm -148.07 138.33 22.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 0.795 . . . . 3.54 109.269 177.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 78.3 t -79.78 125.63 38.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 1.95 109.267 179.019 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 8.1 ptmt -97.87 -31.68 12.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 5.54 109.327 -178.443 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 32.7 mt-10 -149.54 167.59 25.87 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.438 1.087 . . . . 2.99 110.235 -177.904 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 78.21 27.13 58.48 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.529 1.143 . . . . 1.49 111.013 171.356 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.26 -34.77 77.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 0.803 . . . . 2.2 111.058 175.151 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 10.4 p30 -84.32 -22.12 30.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 3.27 109.252 -179.1 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.1 mp -69.26 -41.16 81.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 2.35 109.339 173.875 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 18.7 t -62.13 -47.94 90.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.14 . . . . 2.46 109.304 175.269 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -56.42 -42.91 78.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 4.78 110.301 -179.433 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.48 -35.5 68.03 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.45 1.094 . . . . 2.22 109.305 -178.095 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 35.8 ttp -84.48 -26.35 28.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 3.14 111.002 179.334 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -74.86 -29.48 61.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 2.93 110.283 -176.509 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -74.62 -6.4 48.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 9.26 110.279 -174.731 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 27.5 m-85 -101.42 6.62 42.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 4.42 111.035 177.358 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . 0.438 ' O ' ' CB ' ' A' ' 147' ' ' SER . . . -104.86 160.35 15.42 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.567 1.167 . . . . 1.94 111.036 171.605 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 147' ' ' SER . . . . . 0.438 ' CB ' ' O ' ' A' ' 146' ' ' GLY . 1.0 OUTLIER 160.01 178.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 0.804 . . . . 3.93 110.0 -171.803 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 60.2 ttp180 63.98 -85.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.572 1.17 . . . . 12.74 110.341 169.152 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . 0.418 ' N ' ' O ' ' A' ' 147' ' ' SER . 24.1 p-10 -100.77 -3.17 30.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.45 1.094 . . . . 4.67 109.378 -171.302 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 80.26 24.41 59.28 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.52 1.137 . . . . 3.05 111.003 -179.654 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 17.9 mtpp -130.99 167.85 18.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.548 0.793 . . . . 6.01 109.277 177.174 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -60.09 142.89 53.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.412 1.07 . . . . 4.12 110.409 -176.278 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 15.7 m -90.94 -5.7 55.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 4.51 110.032 174.319 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 17.6 ptmt -142.98 -152.86 0.43 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 6.0 109.308 179.152 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 60.4 mttm -111.24 108.81 18.57 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.404 1.065 . . . . 5.87 109.295 -171.066 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 1.7 mp -100.32 135.97 33.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 3.12 109.294 176.469 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 42.2 p -134.56 141.48 46.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 3.59 110.421 179.725 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 40.1 mt -86.09 117.36 30.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.579 1.174 . . . . 2.46 109.344 176.561 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . 0.42 ' O ' ' NZ ' ' A' ' 49' ' ' LYS . . . -69.56 -51.61 33.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 2.2 109.305 -174.697 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 -175.94 156.68 1.8 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 3.82 109.27 179.193 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 19.2 m -140.32 163.04 33.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 2.79 108.345 176.425 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 173.13 -174.66 45.99 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.468 1.105 . . . . 1.55 110.974 177.424 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.0 tm0? -99.16 139.57 34.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 0.717 . . . . 4.56 110.263 -174.271 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 78.6 mt -93.42 107.64 19.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 2.14 109.328 174.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 12.4 pt-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 7.0 110.296 177.96 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.481 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.389 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.413 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.405 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.406 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.688 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.373 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.529 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 40.1 t -52.71 134.08 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 2.27 109.259 -175.547 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.433 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 2.28 109.334 179.454 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 22.4 ptt? . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.471 0.176 . . . . 12.83 111.017 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 33.2 m -134.68 159.25 41.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 7.53 109.379 -179.868 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 60.1 m-80 -77.31 149.19 78.71 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.552 1.157 . . . . 2.89 109.281 179.85 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 167.53 26.84 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.481 1.779 . . . . 2.18 110.945 177.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 23.7 m -115.62 159.2 21.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 2.41 110.455 -172.121 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.5 m -137.25 173.28 13.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 2.56 109.317 174.519 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 7.1 p90 -166.53 154.46 10.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 3.63 111.024 179.465 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' ' CE1' ' A' ' 22' ' ' PHE . 47.4 p90 -160.99 160.04 30.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 5.34 111.024 173.343 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 19.5 t70 -96.88 146.33 25.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 2.55 109.311 -173.032 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 4.0 mp -111.45 121.86 64.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 2.64 109.325 174.668 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -111.53 126.58 55.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.57 1.169 . . . . 1.75 109.293 -177.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 54.6 t -103.29 97.92 6.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 2.14 109.281 176.559 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 53.6 82.41 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 2.92 109.29 178.456 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.19 40.65 14.37 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.491 1.119 . . . . 1.81 110.97 174.233 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -153.65 122.52 3.14 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.557 0.798 . . . . 3.01 110.226 176.746 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.05 117.26 4.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.551 1.816 . . . . 1.28 110.977 179.217 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 39.2 tp -77.3 -40.78 43.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.128 . . . . 3.07 109.299 -177.897 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 158.85 175.92 30.31 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.405 1.066 . . . . 0.91 110.893 178.208 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.33 139.96 31.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 0.751 . . . . 6.07 110.401 -177.33 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 26.0 t -129.67 139.35 51.87 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.52 1.137 . . . . 2.55 109.302 175.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -117.2 153.94 31.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.414 1.071 . . . . 2.15 110.062 -179.182 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.56 ' CE1' ' CE2' ' A' ' 8' ' ' PHE . 32.3 m-85 -142.11 162.18 36.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.472 1.107 . . . . 3.21 111.05 179.326 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 17.8 pt-20 -128.86 149.74 50.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 2.6 110.304 176.658 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -104.14 165.48 11.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 3.57 109.242 -176.225 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -115.3 70.43 0.74 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.417 1.073 . . . . 3.35 111.001 172.672 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.57 -22.1 61.78 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 1.99 109.341 -179.057 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.2 t70 -60.81 -40.92 94.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 2.45 109.303 -179.247 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 30.2 mttp -101.2 -43.01 6.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.513 1.133 . . . . 3.87 109.262 -172.144 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -136.26 83.31 32.89 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.453 1.096 . . . . 2.05 109.366 -175.453 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.01 -28.86 8.78 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.57 1.826 . . . . 2.3 111.016 179.214 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 8.9 ttmm -66.85 -50.13 63.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 4.64 109.269 -175.664 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.4 m -63.56 -37.09 85.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 2.12 110.364 179.397 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.19 -35.74 81.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.47 1.107 . . . . 1.59 109.307 178.634 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -59.4 -48.27 82.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 2.61 110.256 -179.244 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.3 t30 -81.79 54.77 2.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 3.78 109.328 -179.096 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -172.47 -48.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 4.51 110.934 -178.53 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 21.3 tpp85 -59.41 -41.55 89.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.595 1.184 . . . . 6.4 110.292 174.154 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.31 -36.71 78.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 1.73 109.305 -177.47 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 32.2 mt -81.06 -24.89 37.5 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.546 1.154 . . . . 2.36 109.239 -174.227 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 64.0 m -65.28 -53.32 45.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 3.44 110.022 -179.105 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 14.7 t -87.8 -16.58 33.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 2.77 110.416 177.37 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 43' ' ' GLU . . . 94.36 -60.13 1.89 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.494 1.121 . . . . 2.67 110.999 173.872 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 42' ' ' GLY . 1.8 pt-20 27.51 64.92 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 0.739 . . . . 7.44 110.234 -177.216 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt 170.23 -31.35 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 4.45 109.266 -178.061 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 129.32 -32.66 3.19 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.504 1.128 . . . . 5.58 111.002 177.484 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 36.7 p90 -117.96 -171.44 2.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 0.781 . . . . 3.57 111.024 -175.211 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.571 ' O ' ' N ' ' A' ' 49' ' ' LYS . . . 103.3 128.02 6.24 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.45 1.094 . . . . 2.71 111.027 179.405 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . 0.504 ' HB2' ' O ' ' A' ' 47' ' ' GLY . 7.2 m-85 62.97 -69.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.396 0.703 . . . . 7.55 111.029 174.43 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . 0.571 ' N ' ' O ' ' A' ' 47' ' ' GLY . 16.6 ttmm -64.85 81.48 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 3.48 109.294 -179.706 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.406 ' N ' ' O ' ' A' ' 48' ' ' TYR . . . 172.72 56.96 0.05 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.516 1.135 . . . . 2.72 110.973 179.782 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.5 m 72.67 164.31 0.28 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.568 0.805 . . . . 5.87 110.015 -176.838 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 46.3 t -167.29 76.43 0.16 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 7.73 108.282 -177.605 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 46.0 p90 -145.84 154.58 42.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.43 1.081 . . . . 10.01 111.013 173.026 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -168.86 -76.01 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 3.55 109.545 -177.871 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 61.7 mtt85 -148.36 130.31 15.28 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.578 1.174 . . . . 5.97 110.289 -178.713 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 15.3 mt -130.6 125.17 58.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 1.71 109.269 178.761 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 78.2 mt -129.27 129.23 23.29 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 1.94 109.347 178.163 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 124.59 8.76 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.47 1.774 . . . . 1.01 111.047 -178.145 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.78 48.92 8.25 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.435 1.085 . . . . 0.79 110.975 178.629 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.415 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.9 t80 -156.9 -65.5 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 0.768 . . . . 3.18 110.965 173.524 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.415 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.9 160.3 6.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 2.01 111.018 -178.463 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 35.5 m -120.75 157.41 29.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 3.24 108.343 171.669 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.445 ' HG2' ' CE2' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -168.17 174.99 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.57 1.169 . . . . 5.94 110.3 -175.602 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 159.68 149.69 5.61 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.447 1.092 . . . . 2.52 111.008 176.661 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 158.99 54.66 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.022 -0.831 . . . . 2.9 111.022 178.181 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 11.7 p-10 -81.96 143.89 31.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 0.753 . . . . 6.89 109.32 178.544 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 87.3 t80 -168.23 101.67 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 6.24 111.062 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' THR . . . . . 0.42 ' O ' ' CG2' ' A' ' 68' ' ' THR . 0.5 OUTLIER 79.67 15.51 0.89 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 5.23 110.352 161.613 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 2.4 ttp180 -161.65 -50.2 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.538 1.149 . . . . 9.48 110.326 176.047 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . 0.496 ' O ' ' CB ' ' A' ' 71' ' ' ASN . 35.0 m80 69.57 110.99 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 4.94 109.641 -178.559 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.496 ' CB ' ' O ' ' A' ' 70' ' ' HIS . 3.1 t30 84.48 -54.3 0.12 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 8.6 109.279 173.512 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -82.6 52.76 4.74 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.566 1.166 . . . . 5.45 111.074 -176.123 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 69.5 p 40.18 75.84 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 5.21 110.37 177.181 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -88.7 -56.54 1.97 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.567 1.167 . . . . 3.87 111.01 178.95 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -46.86 102.07 0.04 OUTLIER Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.996 -0.841 . . . . 3.33 110.996 172.385 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 43.0 mttt -79.72 158.13 27.0 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 0.794 . . . . 5.51 109.256 -174.487 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 27.2 p -76.26 169.09 18.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.569 1.168 . . . . 3.17 110.01 175.076 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 9.1 pt -87.36 -9.83 11.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 2.74 109.298 178.566 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 80.6 m-85 -93.33 -10.36 35.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.557 1.161 . . . . 3.41 111.01 175.871 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 156.39 -106.68 0.3 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.543 1.152 . . . . 2.74 111.003 -177.866 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 26.2 tt0 -114.16 -38.64 4.09 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.451 0.736 . . . . 3.23 110.22 171.084 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 8.0 mttp -127.54 -179.72 5.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.446 1.091 . . . . 5.38 109.327 175.115 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 13.3 p90 -161.66 160.82 29.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 3.49 111.038 170.893 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 10.1 mp0 -61.66 170.79 1.79 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 5.17 110.338 -170.386 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -101.47 159.55 15.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 2.64 109.272 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 12.2 mm-40 -93.98 -81.82 0.37 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 3.61 110.295 -176.797 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -176.44 165.78 2.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 2.74 109.333 -174.579 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 16.5 m-85 -107.45 42.46 1.32 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 1.08 . . . . 3.23 111.017 179.38 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.1 mt -59.56 -42.69 88.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 2.2 109.282 177.537 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -83.81 169.22 15.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 3.32 109.276 179.565 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 8.7 ttpt -135.28 -176.02 4.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 3.49 109.288 -176.219 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 13.6 m80 -102.48 91.72 4.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 3.51 109.596 175.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.0 p -68.09 -31.03 70.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 1.92 110.357 -175.062 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 156.7 -142.08 8.44 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.537 1.148 . . . . 0.71 111.016 -179.857 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 147.94 34.67 Favored 'Trans proline' 0 C--N 1.359 1.105 0 O-C-N 124.568 1.825 . . . . 0.65 111.002 179.397 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.77 33.34 11.32 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.524 1.14 . . . . 0.81 111.0 179.117 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.9 mm -122.94 134.25 66.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.532 0.784 . . . . 2.15 109.3 -177.324 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.8 tt -100.53 111.92 24.23 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.505 1.128 . . . . 3.11 109.297 -179.804 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 49.0 m -117.46 160.86 20.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.562 1.164 . . . . 2.97 109.96 -173.609 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 15.7 ttm -100.37 148.74 24.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 3.65 111.048 -178.905 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -121.19 140.48 51.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 1.75 109.224 177.671 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . 0.412 ' OD1' ' NZ ' ' A' ' 125' ' ' LYS . 6.4 p30 -154.14 147.24 24.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 3.15 109.298 179.721 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.46 25.51 7.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 2.08 109.249 -176.577 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 165.95 175.51 36.44 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.571 1.169 . . . . 1.3 111.015 178.395 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 135.56 19.21 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.439 1.757 . . . . 1.6 111.004 179.151 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . 0.441 ' O ' ' CG ' ' A' ' 106' ' ' ASN . 0.1 OUTLIER 70.41 2.78 4.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 5.64 109.285 176.348 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 97.3 m -107.91 73.06 0.88 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 3.28 110.417 -173.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 5.4 m-20 -118.51 119.26 34.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.435 1.084 . . . . 4.39 109.305 -179.145 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -83.03 -78.55 1.06 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.508 1.13 . . . . 2.6 111.056 -177.85 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 42.0 p -172.47 -44.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 0.744 . . . . 3.17 110.016 -176.467 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -41.94 123.41 2.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 5.15 110.305 -179.894 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 28.4 p90 -114.78 158.47 21.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 4.02 110.966 -178.621 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.445 ' CE2' ' HG2' ' A' ' 63' ' ' GLN . 21.0 m-85 -128.41 122.6 31.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 6.6 110.91 -175.779 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 16.6 mt -92.63 127.91 44.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 2.32 109.285 177.695 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 62.4 m -88.24 134.83 33.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 2.32 108.245 -177.087 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 82.5 p -115.33 24.7 11.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 3.32 110.423 177.767 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.59 174.04 3.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 1.73 109.296 -173.413 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.4 ttpm? -86.54 82.25 7.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 4.54 109.34 -174.346 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 76.3 p -90.3 94.06 9.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.471 1.107 . . . . 1.76 110.466 176.911 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -93.3 -6.71 46.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 3.29 110.332 -170.299 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 20.5 p90 -94.88 10.03 36.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.87 108.028 -177.888 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 88.1 mt -116.23 7.49 14.08 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.511 1.132 . . . . 2.11 109.358 178.444 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -73.48 -58.77 3.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.552 1.158 . . . . 2.56 109.354 -178.681 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -83.5 60.93 4.82 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.425 1.078 . . . . 2.67 111.033 -175.166 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . 0.412 ' NZ ' ' OD1' ' A' ' 102' ' ' ASN . 27.7 tptp -171.83 -49.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 0.748 . . . . 6.79 109.274 -172.807 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 27.4 m80 -115.9 158.41 23.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 4.56 109.645 -164.083 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 45.0 t -99.49 144.9 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 2.07 109.278 -178.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 4.5 t -120.37 127.12 75.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 1.73 109.253 173.453 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 20.2 p90 -147.25 26.88 1.05 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 4.47 111.046 -170.83 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -178.67 166.55 36.4 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.5 1.125 . . . . 0.76 110.935 177.507 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -145.41 170.24 16.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 0.76 . . . . 4.77 109.256 176.318 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 44.1 t -87.04 143.12 11.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 1.84 109.251 -179.682 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 40.2 tttt -132.22 85.18 2.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.597 1.186 . . . . 4.83 109.295 -177.1 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 70.78 143.51 0.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 3.3 110.29 -178.421 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 101.07 6.62 51.51 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.474 1.109 . . . . 1.61 111.052 -177.379 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.94 -37.43 60.98 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.448 0.734 . . . . 2.98 111.032 179.8 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 22.0 m-20 -60.81 -36.46 79.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 4.29 109.303 -175.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.9 mp -72.49 -37.76 58.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 2.33 109.293 -177.814 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 69.4 t -66.4 -41.48 88.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 2.15 109.292 179.625 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -71.03 -37.74 72.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 3.25 110.33 -178.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -59.35 -33.04 70.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 1.83 109.266 178.892 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 6.3 ttp -56.1 -31.44 63.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 3.11 111.027 -178.771 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 89.1 mt-10 -67.15 -31.17 71.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 2.64 110.304 -179.179 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 8.6 tmm_? -63.43 -38.02 89.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 9.4 110.292 -177.779 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 71.7 m-85 -75.59 -22.9 56.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 4.13 111.011 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -85.1 -166.63 42.08 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.542 1.151 . . . . 1.62 110.997 176.025 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 1.4 m -170.9 171.92 5.78 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.559 0.8 . . . . 3.52 110.023 -178.582 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 19.9 tpp180 -76.7 -13.45 60.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 10.62 110.341 -174.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -71.81 -23.52 61.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 3.96 109.293 -170.055 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 126.76 71.75 0.18 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.531 1.144 . . . . 2.96 111.016 179.473 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 6.7 pttt 83.53 168.92 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 0.756 . . . . 4.41 109.311 169.476 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 17.6 p -63.74 155.48 30.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 3.29 110.43 -173.465 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 79.7 p -82.8 -7.07 59.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 4.65 109.968 169.437 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 37.6 mttp -109.27 -145.12 0.39 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 5.12 109.292 179.006 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 54.3 mttp -133.56 136.04 44.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 6.13 109.265 -178.762 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 9.6 mm -113.74 136.32 50.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 2.53 109.313 173.398 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 13.6 p -150.66 140.76 22.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 3.1 110.388 -176.798 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 53.4 mt -77.24 130.25 36.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 2.69 109.316 171.092 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -86.33 -54.93 4.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 1.88 109.327 -177.379 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 43.2 m-20 -141.24 160.48 40.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 2.77 109.346 -174.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.5 p -158.0 165.9 33.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 2.92 108.294 -176.278 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 179.55 -156.37 18.09 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.478 1.111 . . . . 1.43 110.996 177.396 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 -139.93 162.31 35.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 0.752 . . . . 3.23 110.227 -178.162 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 18.2 mt -128.74 169.67 14.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 2.74 109.306 177.433 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.2 pm0 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 7.71 110.287 178.415 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.548 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.431 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.438 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.43 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.422 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.649 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.389 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.409 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.523 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 98.9 t -48.16 136.09 4.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 2.74 109.379 -168.906 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.425 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.56 1.163 . . . . 2.29 109.336 -178.137 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.401 ' O ' ' CG2' ' A' ' 2' ' ' VAL . 87.3 mtp . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.469 0.176 . . . . 8.86 111.029 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.401 ' CG2' ' O ' ' A' ' 1' ' ' MET . 11.0 m 45.66 -162.41 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 4.65 109.283 179.384 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 28.7 m120 -123.32 94.95 46.13 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 3.37 109.284 -179.618 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 162.46 37.09 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.518 1.799 . . . . 1.73 111.041 176.721 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 99.1 m -129.92 152.41 49.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 1.96 110.424 -179.352 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -146.13 142.64 21.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.612 1.195 . . . . 3.61 109.316 178.506 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.1 p90 -113.47 150.25 33.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 3.76 110.941 -172.322 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -144.29 123.72 13.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.433 1.083 . . . . 4.42 110.983 177.018 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -100.03 126.5 46.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 2.24 109.276 -178.662 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.0 mp -97.12 144.08 11.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.157 . . . . 2.36 109.269 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.1 110.66 16.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 1.96 109.304 174.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 58.1 t -99.43 98.93 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 2.55 109.331 -178.356 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 54.29 80.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 3.59 109.282 177.054 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.4 42.02 9.24 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.447 1.092 . . . . 1.94 110.951 175.79 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.7 tt0 -152.56 124.17 3.75 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 3.97 110.304 177.276 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 117.38 4.89 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.524 1.802 . . . . 1.34 111.028 178.568 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.31 -43.34 33.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 3.35 109.326 -179.431 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 130.01 -170.56 20.68 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.554 1.159 . . . . 1.25 111.033 -179.441 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 9.8 mpt_? -94.39 138.73 32.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 0.78 . . . . 5.5 110.262 -174.572 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 41.6 t -91.54 -54.65 7.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 3.36 109.258 178.808 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 77.49 119.45 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 2.5 110.023 173.738 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 55.2 m-85 -122.71 141.93 51.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 3.08 111.035 177.057 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -109.15 138.2 45.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 2.68 110.368 172.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 28.0 mt -106.82 154.45 21.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 3.31 109.33 -173.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 61.8 m-85 -107.65 57.32 0.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 3.39 110.973 176.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -58.21 -27.34 63.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 1.6 109.309 -178.339 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.1 t70 -52.9 -42.05 64.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 2.35 109.336 178.292 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.5 mttm -99.96 -31.24 11.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.404 1.065 . . . . 4.04 109.282 -170.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -137.94 84.06 22.15 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 2.05 109.313 -176.215 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 172.16 16.91 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.556 1.819 . . . . 2.85 111.044 168.456 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 5.7 ttpp 79.44 -60.9 0.33 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 5.12 109.331 179.702 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.7 m -65.37 -51.9 57.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 2.02 110.438 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -52.11 -45.53 64.93 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 1.62 109.327 177.788 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.2 tt0 -62.83 -44.62 95.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 2.68 110.326 -178.307 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 32.6 t-20 -51.68 -50.95 59.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 3.09 109.328 -177.042 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 69.7 t80 -69.5 -47.49 63.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 4.38 110.974 -175.807 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.1 ttt180 -62.41 -34.11 76.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 7.12 110.256 -175.163 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -69.71 -38.21 76.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 2.44 109.326 -175.031 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 15.9 mt -64.79 -34.8 79.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 2.61 109.291 -175.045 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 20.8 t -60.11 -28.02 67.51 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 3.24 110.009 178.834 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.3 t -122.99 39.33 3.98 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.386 1.054 . . . . 3.0 110.446 176.107 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -82.33 62.02 4.63 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.459 1.099 . . . . 2.91 111.009 -167.165 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 12.4 pt-20 -69.79 -9.9 56.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 6.54 110.301 165.899 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 43.5 mtpt -49.62 -40.62 39.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 4.91 109.233 177.397 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -179.98 -42.79 0.08 OUTLIER Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.456 1.097 . . . . 4.14 111.046 -175.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -140.72 157.89 44.77 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 0.73 . . . . 4.59 111.032 -175.46 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 175.98 174.03 42.16 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.555 1.159 . . . . 3.0 110.946 -178.164 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . 0.425 ' O ' ' C ' ' A' ' 49' ' ' LYS . 38.1 m-85 -76.9 -87.57 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 0.742 . . . . 6.85 110.932 179.316 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . 0.425 ' C ' ' O ' ' A' ' 48' ' ' TYR . 9.5 tptm 40.84 81.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.466 1.104 . . . . 5.79 109.308 170.745 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 93.95 31.36 8.18 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.459 1.099 . . . . 4.98 111.042 176.044 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 84.4 p -102.69 158.09 16.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 0.736 . . . . 4.62 110.039 179.142 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 14.2 p -77.62 -170.77 1.94 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 4.83 108.322 174.809 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -109.34 156.77 19.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.41 1.069 . . . . 8.85 111.016 -178.506 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 4.8 t-160 -72.2 -67.66 0.53 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.572 1.17 . . . . 3.35 109.569 -175.328 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.3 ptt-85 -172.28 149.81 2.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 6.43 110.256 175.712 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 31.9 mt -123.93 120.22 59.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 2.04 109.212 -175.072 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.409 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 75.0 mt -120.84 131.73 24.39 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 2.85 109.288 173.428 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . 0.409 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.03 130.41 13.22 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.487 1.783 . . . . 1.61 111.039 -175.712 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.85 40.46 36.35 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.468 1.105 . . . . 1.49 110.909 175.507 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -150.6 -61.84 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.428 0.722 . . . . 4.15 111.016 176.746 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -170.9 176.93 3.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 2.6 111.04 176.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 42.4 m -133.18 66.33 1.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 2.7 108.331 176.181 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -66.28 141.39 58.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 6.51 110.294 178.105 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -142.72 30.22 2.07 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.517 1.136 . . . . 2.96 110.973 -178.555 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -114.35 93.64 0.65 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.973 -0.851 . . . . 3.7 110.973 -178.096 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.424 ' OD1' ' N ' ' A' ' 66' ' ' ASP . 3.0 p30 -128.39 133.93 48.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 5.82 109.257 176.535 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.501 ' O ' ' CB ' ' A' ' 68' ' ' THR . 0.3 OUTLIER -142.52 111.74 6.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 5.81 110.963 -177.803 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' THR . . . . . 0.501 ' CB ' ' O ' ' A' ' 67' ' ' PHE . 0.5 OUTLIER 88.49 -21.55 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 4.96 110.424 168.408 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 84.8 mmt-85 -140.84 83.79 1.91 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.603 1.189 . . . . 7.15 110.244 172.726 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 10.8 m-70 -88.35 52.86 2.55 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.489 1.118 . . . . 5.32 109.515 -172.427 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -150.5 -48.67 0.13 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 8.74 109.287 -176.848 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -107.55 -70.11 0.71 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.59 1.181 . . . . 5.9 111.029 -176.88 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 18.6 m -131.12 -88.22 0.48 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.766 . . . . 5.2 110.334 -177.332 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 69.87 147.78 0.33 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.541 1.15 . . . . 4.5 111.01 -172.647 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 165.8 122.17 0.59 Allowed Glycine 0 CA--C 1.53 0.974 0 N-CA-C 110.989 -0.844 . . . . 3.86 110.989 -179.286 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.7 178.84 6.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.493 0.761 . . . . 7.05 109.267 172.832 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 43.1 t -137.48 171.69 14.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 2.65 109.985 -179.214 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 28.3 pt -72.99 -25.05 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 2.53 109.36 179.618 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 36.1 m-85 -90.7 -5.88 55.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.128 . . . . 3.36 111.009 -178.771 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 150.77 -110.48 0.47 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.463 1.102 . . . . 2.6 110.983 179.802 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -109.59 -30.44 7.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 0.769 . . . . 4.96 110.208 -179.78 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -165.73 170.37 14.11 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.132 . . . . 4.97 109.258 -176.929 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . 0.407 ' CZ ' ' OD1' ' A' ' 108' ' ' ASN . 39.4 p90 -156.46 -177.36 6.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 3.43 110.993 179.376 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 -60.62 175.95 0.42 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 4.12 110.281 -172.626 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 20.9 t70 -123.33 138.57 54.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 2.94 109.325 179.316 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . 0.468 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 2.5 pm0 -68.33 -107.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.525 1.141 . . . . 4.88 110.333 -177.284 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . 0.468 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -152.2 168.03 26.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 2.81 109.259 -176.953 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 68.7 m-85 -101.29 45.03 0.98 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 3.52 111.009 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.4 mt -59.71 -44.95 94.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 1.83 109.324 176.058 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mp -85.26 165.59 17.21 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 3.45 109.324 -178.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 24.7 mtpp -131.94 179.06 6.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.12 . . . . 4.14 109.316 -173.244 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 10.1 m80 -100.7 74.78 1.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 3.59 109.558 175.608 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 42.1 p -56.25 -35.48 67.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 2.26 110.434 -175.003 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 165.32 -139.99 6.13 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.59 110.987 -178.822 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 155.59 43.14 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.49 1.784 . . . . 0.78 111.074 -178.743 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 88.95 9.81 67.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.489 1.118 . . . . 1.19 110.992 175.093 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 mp -98.96 128.72 50.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 0.761 . . . . 2.87 109.333 -177.395 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 6.4 tt -94.95 97.44 9.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.46 1.1 . . . . 3.23 109.266 178.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 42.0 p -97.62 167.49 10.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 2.9 110.0 -172.537 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 48.6 mmm -121.34 110.64 16.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 2.53 110.99 -176.93 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -69.13 155.83 39.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.494 1.121 . . . . 2.23 109.314 -179.824 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 13.9 p30 -158.21 149.48 21.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.1 . . . . 3.77 109.325 176.855 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -109.27 21.35 17.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 2.34 109.302 -179.763 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 153.96 -170.06 32.55 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.466 1.104 . . . . 1.52 111.001 -177.811 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . 0.434 ' O ' ' C ' ' A' ' 106' ' ' ASN . 18.3 Cg_endo -75.02 153.87 41.97 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.512 1.796 . . . . 1.98 111.019 179.792 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . 0.434 ' C ' ' O ' ' A' ' 105' ' ' PRO . 7.0 p30 37.01 49.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 4.46 109.326 -178.542 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 20.2 m -138.07 84.79 2.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 3.2 110.412 176.834 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . 0.407 ' OD1' ' CZ ' ' A' ' 83' ' ' PHE . 1.7 p30 -156.89 148.06 22.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 4.94 109.325 176.279 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -148.69 -128.78 1.75 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.491 1.119 . . . . 3.01 111.021 -174.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 69.7 m -73.03 -30.78 64.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.568 0.805 . . . . 2.99 109.992 -175.055 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.1 pm0 -49.62 137.74 15.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 6.09 110.283 -176.771 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 40.4 p90 -146.57 159.65 43.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 4.94 111.055 171.491 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 16.7 m-85 -138.54 109.1 6.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.578 1.174 . . . . 5.97 110.957 -174.24 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 16.0 mt -86.61 113.18 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 2.12 109.282 179.619 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 75.2 m -76.86 132.87 39.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 2.61 108.33 -176.881 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 8.4 p -106.38 13.56 28.46 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.479 1.112 . . . . 3.44 110.403 179.316 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.89 174.26 2.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 1.98 109.341 -172.097 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 11.4 ttmm -61.15 128.19 35.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 3.46 109.359 -178.318 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -132.36 59.4 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 2.11 110.451 177.247 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 18.6 pt-20 -79.26 -13.39 59.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 3.02 110.336 -170.644 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.8 p90 -86.23 -0.28 55.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.133 . . . . 0.99 107.978 178.038 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 27.6 mt -121.03 13.09 11.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.593 1.183 . . . . 2.29 109.271 176.104 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 25.2 t70 -69.92 -46.19 65.91 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.555 1.159 . . . . 2.01 109.301 -173.504 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -97.72 36.25 4.05 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.456 1.098 . . . . 2.44 111.02 -175.334 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 58.9 mttp -134.46 -49.16 0.78 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.781 . . . . 6.72 109.329 -178.242 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.422 ' NE2' ' HB ' ' B' ' 204' ' ' MVA . 7.1 m-70 -105.14 164.55 11.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.45 1.094 . . . . 2.98 109.644 -171.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 60.7 t -108.71 141.89 22.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.416 1.073 . . . . 2.39 109.291 -178.898 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 42.3 t -114.68 122.28 68.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 1.96 109.372 173.725 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 24.5 p90 -128.05 12.04 6.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 4.75 110.932 -177.505 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.81 165.88 37.87 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.556 1.16 . . . . 0.89 111.019 178.805 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 17.7 pttm -145.41 171.97 13.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 0.781 . . . . 3.82 109.272 177.49 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 95.3 t -80.37 133.51 29.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 1.81 109.329 178.814 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 7.3 ttpt -87.64 -61.12 1.79 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.472 1.107 . . . . 5.02 109.302 -179.429 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 11.4 tt0 -158.14 123.94 4.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 3.57 110.312 175.61 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 140.44 -1.77 2.17 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.515 1.134 . . . . 1.07 111.052 -165.327 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.34 -41.32 0.62 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 0.772 . . . . 2.4 111.026 169.895 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -67.26 -38.37 85.01 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.487 1.117 . . . . 4.81 109.327 -177.523 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 33.8 mm -63.78 -38.13 81.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 2.04 109.351 -178.449 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 78.7 t -66.88 -49.48 73.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 2.06 109.267 -179.484 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -63.1 -40.0 96.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.593 1.183 . . . . 3.53 110.286 -175.673 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.42 -33.0 69.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 1.88 109.277 -178.84 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 36.6 ttp -81.97 -30.2 31.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.552 1.158 . . . . 2.76 111.037 179.425 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 61.1 tt0 -57.45 -33.51 68.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 2.54 110.299 178.331 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 14.8 mtp85 -65.85 -22.14 66.52 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 5.94 110.305 -171.139 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 38.7 m-85 -86.62 -8.73 57.22 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.527 1.142 . . . . 4.24 110.973 -174.251 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -91.09 148.42 19.35 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.533 1.146 . . . . 1.95 110.967 175.889 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 147' ' ' SER . . . . . 0.478 ' O ' ' N ' ' A' ' 149' ' ' ASN . 0.9 OUTLIER 172.51 178.73 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 0.779 . . . . 3.92 110.032 -176.463 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . 0.44 ' C ' ' O ' ' A' ' 147' ' ' SER . 0.0 OUTLIER 35.2 -95.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 13.26 110.273 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . 0.478 ' N ' ' O ' ' A' ' 147' ' ' SER . 8.0 p-10 -79.51 -17.77 53.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.113 . . . . 4.99 109.278 -158.665 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 98.27 -44.08 1.83 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.553 1.158 . . . . 2.66 110.987 178.199 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 24.0 tptt -82.15 59.55 4.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 0.749 . . . . 7.04 109.319 -176.515 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 4.6 p 45.4 -162.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 3.47 110.376 178.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 16.6 t -147.26 20.82 1.22 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.125 . . . . 4.78 110.033 173.45 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -146.05 -112.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 5.12 109.333 -177.68 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 17.5 ptmt -159.56 110.22 1.96 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.616 1.198 . . . . 6.21 109.305 179.237 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 3.5 mt -120.85 123.14 69.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 3.05 109.288 179.052 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 67.1 p -136.44 165.23 26.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 2.25 110.341 -178.59 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 84.0 mt -88.57 127.79 41.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.089 . . . . 2.35 109.333 175.883 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -78.24 -55.63 5.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 1.81 109.278 -178.385 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 21.1 m-20 -155.35 162.06 40.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.431 1.082 . . . . 2.73 109.309 -177.807 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.4 p -167.66 159.69 12.16 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.413 1.07 . . . . 2.8 108.281 178.901 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -170.32 -117.41 0.42 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.48 1.113 . . . . 1.86 111.03 179.589 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 10.1 pt20 -157.08 148.82 22.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.764 . . . . 4.01 110.273 177.142 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 91.2 mt -107.37 113.03 26.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 2.21 109.308 178.259 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 20.4 mm-40 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 5.16 110.328 179.53 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.517 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.412 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.434 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.436 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.427 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.67 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.384 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.4 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.522 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 59.9 t -51.49 134.58 12.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.552 1.158 . . . . 2.23 109.252 -173.678 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.435 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 2.58 109.26 179.454 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 64.1 mtt . . . . . 0 N--CA 1.453 -0.277 0 CA-C-O 120.487 0.184 . . . . 9.54 110.985 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 7.4 p -145.83 29.48 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 7.02 109.304 179.553 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 8.3 m120 66.55 151.54 0.12 Allowed Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.443 1.09 . . . . 3.34 109.347 -178.831 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -169.93 0.7 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.418 1.746 . . . . 2.17 110.977 177.419 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -172.09 154.41 3.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.12 . . . . 3.36 110.402 178.478 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 32.3 m -129.33 172.22 15.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.467 1.104 . . . . 2.36 109.307 178.178 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 27.6 p90 -131.75 135.87 47.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 3.68 111.04 175.479 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 9.4 m-85 -138.48 120.87 15.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 4.33 111.025 -177.883 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -104.52 123.76 48.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 2.36 109.264 -177.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 24.7 mm -97.78 140.34 18.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 2.52 109.344 -179.433 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -132.1 131.74 42.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.103 . . . . 1.97 109.298 179.475 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 10.8 t -105.92 107.64 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 2.13 109.277 177.539 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 45.41 85.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 3.13 109.307 -177.09 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.46 39.58 5.81 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.519 1.137 . . . . 1.27 111.0 172.525 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -147.21 120.26 4.87 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.561 0.801 . . . . 3.41 110.318 176.161 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 119.47 5.68 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.525 1.803 . . . . 1.04 111.02 -177.564 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 42.2 tp -85.08 -40.49 16.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 3.32 109.247 -176.342 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 153.5 -178.86 30.25 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.479 1.112 . . . . 0.88 111.043 179.545 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -112.44 144.02 42.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 0.765 . . . . 5.62 110.343 -176.702 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 77.9 t -102.93 -69.54 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 3.01 109.318 -174.622 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 76.05 133.27 0.05 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.464 1.102 . . . . 2.49 109.985 -178.591 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 42.5 m-85 -124.71 151.9 44.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 3.79 110.977 179.271 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.549 ' O ' ' C ' ' A' ' 24' ' ' LEU . 83.6 mt-10 -76.08 -16.73 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 2.98 110.308 -176.611 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.549 ' C ' ' O ' ' A' ' 23' ' ' GLU . 20.1 mt 23.4 75.05 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 3.55 109.326 -170.666 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 15.2 m-85 -57.86 121.92 11.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 4.72 110.957 172.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -117.16 25.44 10.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 2.41 109.263 -178.092 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 25.7 t70 -89.13 -49.31 6.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 3.0 109.297 -177.726 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -93.33 -20.3 20.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.565 1.166 . . . . 4.71 109.261 -172.475 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 3.2 m -145.08 77.8 12.82 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 2.34 109.278 -178.193 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -41.54 0.63 Allowed 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.465 1.771 . . . . 2.28 111.026 -176.761 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.418 ' NZ ' ' OE1' ' A' ' 34' ' ' GLU . 0.0 OUTLIER -62.77 -43.76 97.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 5.81 109.258 -176.006 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 20.7 m -66.02 -44.77 83.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 1.88 110.349 -179.179 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.82 -34.54 78.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 1.83 109.303 -179.079 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . 0.418 ' OE1' ' NZ ' ' A' ' 31' ' ' LYS . 45.2 tt0 -47.69 -49.86 26.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 4.18 110.333 -177.82 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.0 m120 -51.44 -54.59 25.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.416 1.073 . . . . 3.72 109.25 -176.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . 0.433 ' CD2' ' CE2' ' A' ' 129' ' ' PHE . 61.0 m-85 -69.05 -37.44 78.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.464 1.102 . . . . 6.59 111.014 -173.845 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.63 -32.71 74.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 4.99 110.271 178.169 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.63 -49.26 26.91 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.5 1.125 . . . . 2.18 109.353 179.276 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 52.0 mt -52.32 -44.87 65.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 2.34 109.38 179.106 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 74.8 m -61.57 -20.66 63.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 3.14 110.018 -172.694 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 10.7 t -133.94 28.59 3.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 3.46 110.42 179.895 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -60.17 -70.56 0.97 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.441 1.088 . . . . 3.22 111.062 -169.566 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 64.03 -65.91 0.12 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.465 0.744 . . . . 7.73 110.312 -165.86 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.02 -9.75 59.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.432 1.083 . . . . 5.48 109.323 173.837 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . 0.655 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -131.74 22.63 4.31 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.49 1.119 . . . . 4.48 111.015 174.834 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.655 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 44.2 p90 44.24 -172.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 0.816 . . . . 4.44 111.051 179.729 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . -177.43 95.52 0.1 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.503 1.127 . . . . 3.44 111.053 -179.331 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . 0.509 ' C ' ' O ' ' A' ' 47' ' ' GLY . 53.5 m-85 30.28 80.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 0.783 . . . . 6.67 110.999 173.038 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -145.83 82.33 1.62 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.499 1.124 . . . . 3.27 109.278 178.719 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 144.87 -34.88 1.54 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.56 1.163 . . . . 2.96 111.062 179.516 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 64.5 p -99.03 177.53 5.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.558 0.799 . . . . 5.17 109.981 -179.23 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 1.2 t -144.41 -75.72 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 6.95 108.336 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 51.3 m-85 -159.47 142.58 14.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 9.05 111.005 -168.283 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . 0.408 ' CD2' ' N ' ' A' ' 54' ' ' HIS . 0.1 OUTLIER -92.39 -52.85 4.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 3.72 109.612 178.059 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 62.3 mtp180 -116.94 128.31 55.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 6.36 110.269 -178.776 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 5.2 mt -128.01 115.72 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.385 1.053 . . . . 1.94 109.334 168.047 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.409 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 17.0 mt -127.53 134.57 26.32 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.542 1.151 . . . . 2.21 109.306 -178.847 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . 0.409 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.1 Cg_endo -75.01 122.73 7.39 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.533 1.807 . . . . 0.9 111.011 -178.007 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 79.28 47.39 7.51 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.505 1.128 . . . . 0.93 111.017 176.168 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.542 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 5.2 t80 -157.9 -64.19 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 3.43 111.01 175.134 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.544 ' C ' ' SD ' ' A' ' 61' ' ' MET . 0.0 OUTLIER -178.85 -175.72 0.42 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 2.59 111.028 179.542 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 17.9 t -143.87 128.82 18.49 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.566 1.166 . . . . 3.47 108.319 167.631 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.36 148.06 50.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 6.84 110.282 -169.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -178.82 157.17 20.49 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.471 1.107 . . . . 2.81 110.934 178.727 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . 0.445 ' O ' ' C ' ' A' ' 66' ' ' ASP . . . -174.43 -51.94 0.05 OUTLIER Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.992 -0.843 . . . . 3.55 110.992 -177.762 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.445 ' C ' ' O ' ' A' ' 65' ' ' GLY . 0.9 OUTLIER -39.95 128.61 2.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 0.778 . . . . 5.24 109.322 -173.822 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 22.8 t80 -112.39 -11.99 13.59 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.482 1.113 . . . . 7.15 110.943 -174.501 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 1.9 p -130.97 -80.74 0.53 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 6.0 110.405 -170.505 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 20.1 mmt85 -75.13 -34.11 61.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.434 1.084 . . . . 7.88 110.295 -166.007 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 77.5 m80 59.86 58.19 2.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.571 1.169 . . . . 5.28 109.592 -175.264 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 37.8 p-10 -131.68 16.08 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 7.95 109.299 -178.38 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 106.02 -15.12 44.28 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.484 1.115 . . . . 4.85 111.026 179.084 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 77.2 p -133.27 -81.37 0.48 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 0.764 . . . . 5.05 110.392 177.739 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 59.49 -86.98 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.502 1.126 . . . . 4.24 110.969 176.428 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -67.34 103.63 0.98 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.079 -0.808 . . . . 3.91 111.079 -176.213 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 74.1 mttt -78.68 154.37 30.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 0.79 . . . . 6.2 109.378 179.319 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -73.76 163.82 27.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.148 . . . . 2.6 109.989 178.628 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 3.8 pt -69.37 -20.96 24.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 2.97 109.302 -173.864 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -96.67 -10.61 26.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 3.87 111.048 -178.693 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 145.83 -174.01 25.95 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.565 1.166 . . . . 2.65 111.014 179.522 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . 0.418 ' OE2' ' NZ ' ' A' ' 82' ' ' LYS . 27.0 tt0 -63.43 -35.31 80.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 0.789 . . . . 3.9 110.306 178.804 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.418 ' NZ ' ' OE2' ' A' ' 81' ' ' GLU . 12.1 mtmm -147.24 168.61 21.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 4.53 109.346 -176.287 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . 0.428 ' CZ ' ' OD1' ' A' ' 108' ' ' ASN . 46.1 p90 -166.71 170.29 12.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 4.4 110.985 170.596 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -64.58 177.35 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 3.71 110.309 -170.772 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 13.2 m-20 -108.26 142.47 38.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.578 1.174 . . . . 2.96 109.27 178.289 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 32.4 mm-40 -71.16 -68.05 0.47 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.407 1.067 . . . . 3.97 110.306 -178.791 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 13.5 p30 -169.05 -179.8 3.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 2.43 109.291 -178.873 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 98.7 m-85 -128.84 42.94 3.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 3.04 110.999 176.186 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 71.1 mt -63.56 -41.49 92.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 2.14 109.27 177.741 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mt -72.24 161.12 31.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.086 . . . . 3.59 109.38 176.074 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 22.8 mtpp -135.11 178.9 6.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 4.14 109.303 -175.292 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 5.5 m80 -96.14 82.54 3.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 3.71 109.587 174.367 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.7 p -62.02 -29.64 70.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 1.87 110.419 -175.738 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.56 -131.82 3.7 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.57 1.169 . . . . 0.58 110.972 179.224 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 137.53 21.9 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.51 1.794 . . . . 0.91 111.062 178.885 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 89.67 53.67 2.37 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.468 1.105 . . . . 1.04 111.002 177.85 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.0 mm -134.99 128.17 49.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 0.762 . . . . 2.13 109.3 -178.486 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 3.4 mm? -93.38 120.14 33.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 4.78 109.276 177.612 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' SER . . . . . 0.496 ' OG ' ' CZ ' ' A' ' 113' ' ' PHE . 98.3 p -137.14 159.39 42.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 2.95 110.068 -172.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 73.2 mtp -101.56 131.68 47.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.582 1.176 . . . . 1.96 110.982 -173.694 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -81.75 139.23 34.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 2.06 109.246 172.887 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -152.64 150.2 29.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 3.49 109.288 -174.948 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -106.34 17.36 23.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 2.25 109.295 -179.069 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 159.52 -179.88 34.81 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.568 1.168 . . . . 1.34 110.95 179.863 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 139.87 24.56 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 2.32 110.965 178.519 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 39.8 m-80 55.61 31.66 17.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 4.99 109.334 177.354 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.1 m -117.57 -1.53 11.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 3.18 110.372 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . 0.428 ' OD1' ' CZ ' ' A' ' 83' ' ' PHE . 13.9 p30 -68.81 154.56 41.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 4.85 109.297 -172.689 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -138.96 -65.38 0.04 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.53 1.144 . . . . 2.6 111.015 178.224 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 110' ' ' SER . . . . . 0.577 ' O ' ' C ' ' A' ' 111' ' ' GLN . 98.8 p -156.25 -106.23 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 0.744 . . . . 3.0 110.021 174.901 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.577 ' C ' ' O ' ' A' ' 110' ' ' SER . 6.1 pt20 22.75 81.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 4.66 110.305 179.451 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 23.0 p90 -79.51 169.73 17.6 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.533 1.146 . . . . 4.42 111.043 173.582 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.496 ' CZ ' ' OG ' ' A' ' 99' ' ' SER . 26.7 p90 -149.25 135.84 19.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 6.72 111.019 172.668 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.5 mt -88.83 125.24 41.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 2.14 109.233 -172.896 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 56.0 m -85.04 112.74 20.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 2.76 108.369 175.139 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -107.29 26.53 10.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 2.51 110.46 -178.64 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.02 172.83 3.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 2.17 109.322 178.77 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 22.7 ttpp -59.36 121.53 11.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 6.54 109.342 179.916 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.56 75.83 1.55 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 2.27 110.463 178.777 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.2 pm0 -80.79 -15.45 56.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 4.0 110.265 -171.525 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.3 p90 -90.3 1.25 56.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.82 108.066 -176.376 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 34.8 mt -119.67 10.9 11.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 1.81 109.357 173.612 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -75.32 -51.66 12.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 2.18 109.314 -175.211 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -103.5 59.14 0.51 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.481 1.113 . . . . 2.29 110.992 -176.455 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 64.1 tttm -162.87 -50.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.582 0.813 . . . . 6.07 109.25 -174.906 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 72.2 m-70 -102.58 151.84 21.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.547 1.155 . . . . 3.3 109.538 -174.437 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 78.4 t -90.47 127.15 43.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 1.91 109.291 -175.177 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 86.0 t -94.53 135.03 29.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 2.09 109.293 173.262 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.433 ' CE2' ' CD2' ' A' ' 36' ' ' PHE . 15.3 p90 -145.49 30.69 1.1 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 5.08 111.03 -173.457 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 155.28 -172.42 33.5 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.509 1.13 . . . . 0.96 110.982 171.287 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -154.63 155.43 34.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 0.772 . . . . 3.44 109.301 179.659 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 75.5 t -62.07 136.77 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 2.12 109.308 -178.684 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 3.2 ttmt -75.0 -85.13 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 5.27 109.284 -179.424 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 40.8 mt-10 -149.84 56.82 0.97 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 3.65 110.293 -177.763 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -157.3 34.34 0.55 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.527 1.142 . . . . 2.02 110.995 -179.539 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 21.5 ptm -75.42 -17.35 60.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 3.24 111.039 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 16.3 p-10 -68.05 -28.81 67.71 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.422 1.077 . . . . 3.44 109.268 177.372 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.4 mm -73.27 -36.22 48.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 2.02 109.309 177.534 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 80.3 t -68.54 -40.55 82.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 1.93 109.317 177.581 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 13.0 tm-20 -61.41 -45.41 94.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 3.51 110.357 177.043 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.97 -34.15 77.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 2.11 109.322 -179.729 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 30.6 ttp -71.27 -45.16 63.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 2.66 110.986 -178.736 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 5.2 pt-20 -75.62 -31.51 59.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 2.73 110.342 -171.722 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 31.9 ptt85 -78.76 -13.48 59.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 6.28 110.298 -178.894 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -84.52 -18.6 35.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 4.44 110.999 172.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -76.78 178.55 50.58 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.413 1.071 . . . . 1.83 110.971 176.16 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 87.7 p -165.73 174.31 9.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 0.731 . . . . 3.28 109.986 179.617 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 44.1 ptt85 -74.21 -3.48 30.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 8.57 110.314 -177.813 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -64.61 -23.07 67.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 5.03 109.25 179.459 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 114.67 64.12 0.41 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.474 1.109 . . . . 3.57 111.003 -179.383 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . 0.429 ' HG2' ' O ' ' A' ' 151' ' ' LYS . 0.0 OUTLIER 83.85 129.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 0.748 . . . . 6.67 109.337 169.399 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 57.8 p 44.96 -160.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.583 1.177 . . . . 3.1 110.361 170.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 95.5 p -156.48 29.29 0.33 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.472 1.108 . . . . 3.8 109.983 169.211 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 11.9 ttmm -164.22 -89.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 6.05 109.302 -178.05 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 2.8 tmtp? -171.07 116.7 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 5.08 109.264 -178.353 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 12.2 tt -113.2 136.92 48.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.516 1.135 . . . . 3.49 109.314 176.602 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -141.94 161.17 38.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 3.25 110.371 179.658 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 16.2 mt -92.85 125.47 45.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.565 1.165 . . . . 2.32 109.231 176.223 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -68.5 -51.92 37.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 1.93 109.263 177.353 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.1 p-10 -171.36 163.87 7.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 3.48 109.346 178.67 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.2 p -165.68 165.48 18.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.167 . . . . 2.41 108.305 -178.895 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 167.9 -164.94 38.37 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.509 1.13 . . . . 2.34 111.024 177.25 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -102.8 139.45 38.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 0.759 . . . . 3.73 110.32 -177.158 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 39.0 mt -88.99 60.78 5.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 2.4 109.304 175.204 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.16 . . . . 6.56 110.234 -176.569 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.487 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.435 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.411 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.404 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.398 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.66 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.403 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.4 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.475 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 56.9 t -69.25 139.67 20.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 2.11 109.333 -175.819 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.436 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.573 1.171 . . . . 2.27 109.326 177.798 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 24.5 ptm . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.464 0.173 . . . . 9.5 110.949 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.0 p -77.01 -29.73 17.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 4.99 109.269 179.725 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 30.3 m120 50.97 82.97 0.23 Allowed Pre-proline 0 C--N 1.323 -0.545 0 O-C-N 124.507 1.129 . . . . 3.43 109.243 178.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 152.76 41.6 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.529 1.805 . . . . 1.88 110.989 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 27.4 m -105.43 149.2 26.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 2.71 110.378 -178.494 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -129.4 150.1 34.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 3.53 109.378 178.596 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.9 p90 -127.97 141.98 51.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 3.28 111.021 177.251 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 25.1 m-85 -126.31 120.47 30.01 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.52 1.138 . . . . 5.15 110.982 179.406 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -85.3 121.56 28.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.547 1.154 . . . . 2.83 109.37 179.033 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 12.9 mm -100.61 126.64 54.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 2.65 109.282 -179.652 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -117.48 121.9 42.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 3.1 109.345 -177.902 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 17.7 t -102.54 106.98 20.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.505 1.128 . . . . 2.59 109.279 173.31 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 50.39 78.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 2.94 109.303 179.479 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.93 45.46 5.95 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.485 1.116 . . . . 2.91 110.996 176.665 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.1 tm-20 -154.09 116.28 2.58 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.53 0.782 . . . . 3.97 110.303 178.409 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.06 109.94 3.02 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.504 1.791 . . . . 2.29 110.967 -178.072 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 56.5 tp -73.31 -44.23 59.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 2.95 109.272 -177.575 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 169.55 -177.27 43.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 1.16 110.974 -179.763 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.8 mpp_? -109.61 140.81 42.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 0.741 . . . . 6.4 110.294 -178.701 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 18.3 t -111.22 125.64 68.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 2.07 109.303 174.245 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -104.49 140.14 38.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 2.89 109.975 -174.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 66.2 m-85 -132.07 147.23 52.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 3.14 110.995 176.336 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.8 pt-20 -99.47 141.63 32.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 3.0 110.367 169.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 9.4 tp -109.95 132.0 54.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.577 1.173 . . . . 4.62 109.292 -170.092 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 27.9 m-85 -95.53 72.64 3.18 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.465 1.103 . . . . 3.31 110.96 179.041 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -70.24 -21.75 62.96 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 2.21 109.323 179.906 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -94.55 39.23 1.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.536 1.147 . . . . 3.08 109.262 -179.509 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.1 tptm -162.26 -49.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 4.17 109.241 -179.121 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -136.81 82.31 32.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 1.91 109.34 175.312 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -30.88 6.78 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.555 1.819 . . . . 2.46 111.009 -178.35 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.433 ' NZ ' ' OE1' ' A' ' 84' ' ' GLU . 67.2 tttt -63.73 -38.88 92.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 5.06 109.251 -179.397 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -75.51 -39.87 57.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 2.07 110.454 177.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.45 -44.51 94.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 2.28 109.282 -174.205 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -59.29 -44.07 92.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 3.83 110.362 -175.555 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 39.0 t30 -59.08 -47.62 84.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 3.61 109.34 177.593 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 30.6 t80 -62.79 -35.74 80.85 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 5.18 111.015 -177.657 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -77.58 -24.07 49.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.12 . . . . 4.83 110.324 179.603 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -72.35 -47.99 45.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.432 1.083 . . . . 1.93 109.301 175.602 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 25.7 mt -73.81 -2.73 24.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 2.43 109.29 -177.33 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 37.6 t -70.54 -63.63 1.05 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.515 1.134 . . . . 3.66 110.021 -179.366 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.535 ' HA ' ' CE1' ' A' ' 48' ' ' TYR . 6.3 t -158.58 40.25 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.427 1.079 . . . . 4.66 110.463 -165.669 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 152.55 60.48 0.01 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.466 1.104 . . . . 3.92 111.074 169.79 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . 0.504 ' O ' ' CD2' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -68.67 78.23 0.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 0.764 . . . . 10.23 110.304 169.166 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.407 ' NZ ' ' O ' ' A' ' 78' ' ' ILE . 29.8 mtmt 53.12 24.15 3.42 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.422 1.076 . . . . 4.35 109.264 -179.62 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 102.5 39.84 2.69 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.544 1.152 . . . . 5.09 110.998 172.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.504 ' CD2' ' O ' ' A' ' 43' ' ' GLU . 42.9 p90 -171.67 -173.2 1.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 0.796 . . . . 4.78 110.994 165.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.65 ' C ' ' CD1' ' A' ' 48' ' ' TYR . . . 113.64 173.14 18.39 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.48 1.112 . . . . 3.15 111.025 177.731 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . 0.65 ' CD1' ' C ' ' A' ' 47' ' ' GLY . 53.1 p90 41.74 34.95 0.45 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 0.808 . . . . 12.77 111.001 169.358 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 7.7 tppt? -166.22 77.49 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 3.55 109.324 -178.033 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 169.95 55.16 0.04 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.458 1.099 . . . . 3.03 111.025 178.338 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 18.2 m 62.59 179.59 0.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.462 0.742 . . . . 6.14 109.996 179.737 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . 0.432 ' O ' ' SG ' ' A' ' 52' ' ' CYS . 14.6 p -158.5 44.54 0.29 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 7.33 108.272 173.473 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 32.4 m-85 -72.08 148.28 45.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 9.27 110.99 177.193 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -169.43 -75.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.113 . . . . 4.04 109.599 168.726 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 8.1 ttm-85 179.65 136.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 5.48 110.298 -175.557 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 5.1 mt -129.79 139.49 51.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 2.5 109.278 175.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 28.8 mt -128.17 131.84 24.01 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 1.76 109.314 176.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 104.09 1.84 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.517 1.798 . . . . 1.12 110.977 177.793 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 100.97 47.04 1.65 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.51 1.131 . . . . 0.93 110.958 179.464 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.521 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.4 t80 -160.45 -66.21 0.07 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.421 0.718 . . . . 3.09 110.989 176.898 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.521 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -172.51 165.75 5.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.603 1.189 . . . . 2.29 110.984 -172.247 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 8.8 m -123.67 159.42 29.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 2.78 108.296 166.413 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -166.72 164.04 16.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 7.39 110.306 -178.503 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -146.47 -73.59 0.02 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.49 1.119 . . . . 3.0 110.985 162.864 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 74.06 -76.4 1.06 Allowed Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.0 -0.84 . . . . 3.6 111.0 161.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 6.0 t0 -47.62 150.16 1.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 0.772 . . . . 5.44 109.308 -171.666 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.49 ' CG ' ' O ' ' A' ' 67' ' ' PHE . 68.6 t80 -152.73 50.81 0.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 6.17 110.981 -166.813 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -178.36 -55.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 4.39 110.34 172.905 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -106.39 -33.75 7.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 10.02 110.277 -172.853 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 96.3 m-70 60.53 53.08 4.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 5.62 109.548 -177.401 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 19.4 m120 -152.35 31.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 6.74 109.309 176.104 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 94.66 -58.44 1.87 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.521 1.138 . . . . 5.87 111.031 175.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 7.7 p -107.84 74.28 0.94 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.454 0.738 . . . . 4.09 110.424 -176.77 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -134.74 -64.14 0.07 OUTLIER Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.415 1.072 . . . . 3.34 110.97 -179.412 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -52.56 131.94 39.37 Favored Glycine 0 CA--C 1.531 1.052 0 N-CA-C 111.054 -0.819 . . . . 2.78 111.054 -178.106 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 3.9 mtmt -96.5 152.58 18.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 0.767 . . . . 6.94 109.305 178.319 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 17.6 m -92.84 157.95 16.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 3.92 110.033 -170.85 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . 0.407 ' O ' ' NZ ' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -53.56 -36.47 28.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 3.61 109.251 175.164 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -87.13 -7.7 57.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 4.22 111.066 -174.015 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 150.47 -113.08 0.57 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.467 1.104 . . . . 2.8 110.984 -178.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 38.9 tt0 -109.18 -36.44 6.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 0.754 . . . . 3.22 110.286 177.279 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 31.9 mttt -134.13 169.31 17.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 4.8 109.33 -177.688 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -165.68 150.63 8.7 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.549 1.156 . . . . 4.06 111.045 -177.783 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.433 ' OE1' ' NZ ' ' A' ' 31' ' ' LYS . 14.5 mt-10 -61.57 163.37 7.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 3.22 110.287 -169.471 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -81.94 -8.69 59.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 4.22 109.272 177.391 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 77.01 -67.49 0.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 3.6 110.28 176.784 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 17.4 p30 -179.96 -179.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 2.48 109.294 178.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . 0.554 ' CD1' ' O ' ' A' ' 124' ' ' GLY . 22.5 m-85 -131.79 42.57 3.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.376 1.047 . . . . 4.07 111.06 177.695 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 59.5 mt -59.7 -39.87 80.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 2.24 109.325 177.409 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.6 mp -87.9 163.82 16.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 3.17 109.29 -179.158 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 49.8 mtpt -130.79 175.83 8.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.158 . . . . 3.63 109.305 -176.045 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 38.9 m80 -90.7 91.8 8.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 3.85 109.588 173.576 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 47.6 p -67.15 -18.61 65.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 2.66 110.372 -179.298 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 143.56 -142.47 11.3 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.589 1.181 . . . . 0.97 110.957 179.735 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 140.35 25.49 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.446 1.761 . . . . 0.91 111.026 -179.432 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 95.5 30.53 8.06 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.523 1.139 . . . . 0.76 110.973 174.671 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -116.02 138.32 46.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.54 0.788 . . . . 3.21 109.31 179.331 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.1 tp -92.76 100.97 13.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 3.01 109.327 -178.42 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.4 p -108.94 176.33 5.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.09 . . . . 3.14 110.034 179.046 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 3.5 ppp? -137.74 142.3 40.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 3.39 110.977 176.253 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . 0.451 ' HA ' ' CD2' ' A' ' 126' ' ' HIS . . . -96.12 177.5 5.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 1.84 109.323 -174.733 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 19.8 p30 178.47 168.88 0.84 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 3.12 109.286 176.184 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -108.37 47.07 0.92 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.433 1.083 . . . . 2.1 109.269 176.259 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 127.19 179.61 15.89 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.456 1.098 . . . . 1.36 110.96 -178.153 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 127.91 11.06 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.448 1.762 . . . . 2.0 111.018 -178.752 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 56.0 t-20 58.92 48.19 11.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 5.21 109.244 176.665 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 61.4 m -118.24 -31.35 5.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 3.1 110.392 -176.391 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -133.63 140.8 47.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 9.63 109.296 -178.129 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -153.52 33.28 0.76 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.385 1.053 . . . . 3.31 110.988 -175.73 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 8.4 t -152.61 47.68 0.73 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.464 0.744 . . . . 3.74 110.055 -179.622 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -156.33 163.38 39.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 5.64 110.217 -179.048 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 4.1 p90 -156.57 143.4 18.65 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 4.35 111.001 173.218 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.55 ' CD2' ' CG1' ' B' ' 204' ' ' MVA . 17.6 m-85 -130.91 112.87 13.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 6.75 110.981 -173.833 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 13.2 mt -79.69 97.02 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 2.05 109.287 -172.915 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 42.0 t -63.21 122.71 16.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.415 1.072 . . . . 3.13 108.244 178.903 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 40.3 m -124.22 47.21 2.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 2.16 110.406 -177.842 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . 179.14 179.34 0.43 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 1.74 109.311 175.826 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 26.5 tttt -79.92 94.63 5.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 5.09 109.304 179.724 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 69.6 p -109.23 78.24 1.12 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 2.02 110.307 179.107 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -82.4 -7.65 59.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.415 1.072 . . . . 3.73 110.258 -175.564 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.9 p90 -94.96 0.98 55.16 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.15 . . . . 0.88 108.006 -178.798 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 57.2 mt -126.56 19.35 7.37 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 2.73 109.374 176.401 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 52.0 t0 -74.02 135.95 43.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 1.99 109.263 -176.176 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . 0.554 ' O ' ' CD1' ' A' ' 88' ' ' PHE . . . 80.88 -60.14 4.67 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 4.82 110.998 177.438 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . 0.412 ' C ' ' O ' ' A' ' 124' ' ' GLY . 0.4 OUTLIER -43.79 -47.4 8.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.764 . . . . 7.96 109.248 -168.033 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.451 ' CD2' ' HA ' ' A' ' 101' ' ' ALA . 7.2 m170 -104.44 27.23 8.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 4.67 109.666 -162.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 14.1 t 64.66 153.49 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 2.86 109.353 169.209 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 91.6 t -143.3 121.82 7.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.148 . . . . 1.98 109.287 160.563 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 23.1 p90 -141.02 30.54 1.81 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 4.66 111.01 -171.295 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 176.9 168.54 36.97 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.132 . . . . 0.79 111.0 176.508 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 35.4 ttpt -145.0 143.4 30.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 0.739 . . . . 4.09 109.246 -179.367 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 54.8 t -69.26 126.74 29.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.51 1.131 . . . . 2.3 109.297 -179.709 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 13.9 tttp -113.13 81.34 1.48 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 5.15 109.248 -176.855 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 67.62 60.03 0.47 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 3.02 110.333 178.328 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -152.6 26.84 0.85 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.465 1.103 . . . . 2.16 111.018 177.293 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -77.59 -27.38 51.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 0.772 . . . . 2.24 111.019 -175.476 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 13.1 p-10 -67.11 -39.57 86.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 3.94 109.25 -175.811 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 43.7 mm -73.61 -36.68 47.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 2.35 109.328 -179.143 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 40.0 t -65.18 -42.19 93.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 2.25 109.298 178.717 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -69.48 -36.75 76.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 3.28 110.245 -179.182 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.27 -55.6 31.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.16 . . . . 1.76 109.323 -178.349 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 18.2 ptp -70.34 -19.58 63.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 3.12 110.971 -175.881 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 9.7 tt0 -72.38 -46.18 56.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.597 1.185 . . . . 2.51 110.299 175.43 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 68.7 ttt-85 -65.94 -25.53 67.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 7.14 110.242 -178.734 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 9.1 m-85 -85.04 3.97 36.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 3.89 111.055 -178.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -71.34 -149.73 0.72 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.512 1.133 . . . . 1.57 111.018 177.574 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 147' ' ' SER . . . . . 0.678 ' O ' ' CB ' ' A' ' 148' ' ' ARG . 2.3 m -172.89 -33.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 0.739 . . . . 3.3 109.971 -177.332 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . 0.678 ' CB ' ' O ' ' A' ' 147' ' ' SER . 30.7 ttm180 108.2 -32.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.092 . . . . 10.23 110.299 168.795 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -67.33 -22.91 65.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 3.84 109.323 178.041 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 119.88 50.8 0.28 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.517 1.135 . . . . 2.72 111.024 178.714 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 4.9 mtpp -154.14 154.45 33.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.418 0.717 . . . . 6.68 109.279 175.522 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 152' ' ' THR . . . . . 0.591 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.5 OUTLIER -150.25 132.77 15.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.121 . . . . 5.22 110.408 -178.332 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 153' ' ' SER . . . . . 0.591 ' C ' ' O ' ' A' ' 152' ' ' THR . 10.0 p 21.43 64.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 6.86 110.017 176.398 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 37.2 tttm 72.06 -79.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 8.76 109.284 172.297 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 55.5 mttt -147.3 140.09 24.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 6.18 109.319 -174.665 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 25.9 mm -120.62 128.98 76.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 3.15 109.288 179.044 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 1.3 p -147.64 145.52 28.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 3.69 110.442 -178.65 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 24.2 mt -74.85 137.79 22.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.441 1.088 . . . . 2.62 109.284 170.238 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -92.24 -56.32 3.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 2.37 109.251 174.135 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -159.97 160.98 34.02 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 4.15 109.264 -179.275 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 4.7 m -139.91 160.22 40.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 3.46 108.271 175.911 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -161.51 150.82 20.76 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.457 1.098 . . . . 1.83 111.014 -179.235 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 42.3 tt0 -100.71 129.7 46.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.765 . . . . 5.32 110.327 178.766 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 10.7 mt -84.7 78.78 9.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 2.07 109.287 -179.084 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 42.6 mm-40 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 5.71 110.333 179.232 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.523 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.427 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.422 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.433 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.428 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.642 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.397 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.414 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.568 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 59.1 t -43.93 124.29 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.549 0 O-C-N 124.54 1.15 . . . . 2.23 109.338 -172.738 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.434 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 2.89 109.317 -178.328 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 23.3 mmt . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.547 0.213 . . . . 10.67 110.949 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 19.2 m -139.73 168.96 17.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 5.29 109.327 -179.632 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 79.1 m-20 -124.9 91.02 50.11 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 2.88 109.262 178.318 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 147.13 33.58 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.462 1.77 . . . . 2.44 111.057 -178.881 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 56.2 m -99.98 154.66 18.21 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.537 1.148 . . . . 2.01 110.39 -173.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.9 m -118.27 164.28 14.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 2.28 109.311 177.524 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 35.9 p90 -132.07 152.93 50.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 3.46 111.015 177.685 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.505 ' CD1' ' C ' ' A' ' 8' ' ' PHE . 0.3 OUTLIER -151.43 114.31 4.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 7.39 111.015 -174.658 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -91.79 133.48 35.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 2.55 109.309 -174.766 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.44 HD13 ' CE1' ' A' ' 8' ' ' PHE . 1.7 mp -98.28 142.86 13.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 3.03 109.246 -178.104 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -141.2 108.47 5.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 1.84 109.336 174.401 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 57.3 t -99.05 101.27 11.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.99 109.261 -178.458 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 43.68 83.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 3.13 109.295 -176.785 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 46.48 37.77 8.8 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.444 1.09 . . . . 1.76 111.015 173.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -147.47 100.99 3.77 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.582 0.813 . . . . 3.04 110.316 176.295 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 115.04 4.17 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.442 1.759 . . . . 1.35 111.004 179.827 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -74.38 -39.62 62.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 3.28 109.282 178.472 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 148.58 -163.1 28.98 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.532 1.145 . . . . 1.05 110.953 178.903 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 19.5 ttm-85 -109.48 143.62 38.85 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 0.771 . . . . 5.18 110.253 -171.331 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 26.4 t -126.35 143.25 40.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 2.01 109.312 174.223 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 55.9 p -126.05 153.21 44.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.15 . . . . 2.36 110.039 -178.645 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 46.7 m-85 -138.0 133.35 33.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 2.81 110.991 -177.62 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -78.32 141.38 38.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 2.88 110.327 173.52 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -116.18 112.15 21.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 3.29 109.329 -179.012 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.5 m-85 -78.26 70.97 4.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 3.8 111.024 -179.233 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.93 -20.02 58.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 1.99 109.305 -176.627 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 33.2 t0 -93.37 43.42 1.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 3.55 109.307 -174.311 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 ptmt -177.9 -37.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 4.11 109.259 176.168 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.6 m -131.08 82.18 64.34 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 1.92 109.239 172.644 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 177.81 8.1 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.506 1.793 . . . . 3.29 110.982 163.621 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? 76.3 -62.0 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 4.83 109.242 -179.196 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 8.6 m -64.2 -48.38 76.12 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.481 1.113 . . . . 1.75 110.423 175.138 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.41 -41.0 93.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 1.84 109.302 175.811 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 24.4 tp10 -60.4 -48.47 81.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 3.86 110.336 -176.152 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 48.5 t30 -51.15 -58.57 5.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 3.95 109.333 -177.813 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -62.08 -43.97 97.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 4.33 110.94 -176.862 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.0 tpp180 -51.04 -45.68 61.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 6.08 110.301 176.364 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -70.55 -45.53 65.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 1.99 109.31 -173.649 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 59.6 mt -64.6 -32.71 74.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 2.31 109.352 -177.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 57.7 m -65.04 -65.93 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 3.88 109.956 -179.543 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 13.4 t -69.32 -18.41 63.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.175 . . . . 3.24 110.447 -175.288 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 69.4 24.88 75.93 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.46 1.1 . . . . 3.09 110.961 170.214 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 10.3 mm-40 -75.76 -16.87 60.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 0.791 . . . . 5.64 110.306 177.084 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.3 -14.96 56.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 4.92 109.297 -179.472 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 127.28 -23.75 5.43 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 3.91 110.976 172.639 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 5.3 p90 -152.7 175.91 12.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 0.765 . . . . 3.94 110.989 -174.134 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 108.29 131.68 6.52 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.535 1.147 . . . . 2.95 111.018 179.059 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 53.37 35.55 20.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 0.781 . . . . 7.82 110.947 168.82 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -155.88 48.91 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 3.17 109.279 178.16 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -159.9 61.03 0.3 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.548 1.155 . . . . 2.64 111.018 179.881 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.4 m 66.6 -175.13 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 0.783 . . . . 6.27 109.968 -178.613 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 39.6 t -137.63 122.84 19.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 5.78 108.306 178.752 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 83.1 t80 -173.98 124.01 0.34 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 11.26 111.002 177.77 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 15.2 t-160 -163.98 -69.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 3.61 109.588 176.747 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 29.9 ttt85 -175.01 130.77 0.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 5.45 110.262 -178.256 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 12.5 mt -133.17 127.87 55.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 2.23 109.329 179.413 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.408 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 76.1 mt -128.35 128.92 23.63 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 2.26 109.291 176.186 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . 0.408 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.4 Cg_endo -75.04 126.57 10.03 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.478 1.778 . . . . 1.03 110.998 -178.519 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.42 42.74 40.34 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.543 1.152 . . . . 0.89 110.969 177.487 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.413 ' CD2' ' HG2' ' A' ' 61' ' ' MET . 2.8 t80 -161.12 -63.85 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 0.725 . . . . 3.59 111.028 174.768 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.413 ' HG2' ' CD2' ' A' ' 60' ' ' PHE . 0.4 OUTLIER -163.45 147.06 10.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.551 1.157 . . . . 2.66 111.069 -175.86 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 71.0 m -143.48 148.46 36.09 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 3.39 108.335 177.473 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.605 ' CG ' ' HA ' ' A' ' 113' ' ' PHE . 0.1 OUTLIER -169.32 -149.8 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 7.72 110.256 -176.177 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . 0.403 ' N ' ' OE1' ' A' ' 63' ' ' GLN . . . 112.78 108.45 2.92 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.502 1.126 . . . . 4.15 110.976 -175.856 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . 0.414 ' O ' ' C ' ' A' ' 66' ' ' ASP . . . 154.69 -163.28 31.18 Favored Glycine 0 CA--C 1.531 1.067 0 N-CA-C 111.003 -0.839 . . . . 4.46 111.003 178.878 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.414 ' C ' ' O ' ' A' ' 65' ' ' GLY . 1.1 p-10 39.67 75.27 0.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 0.765 . . . . 8.01 109.285 179.181 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.415 ' O ' ' CB ' ' A' ' 68' ' ' THR . 2.4 m-85 -153.12 -73.06 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 10.94 111.002 -177.854 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' THR . . . . . 0.415 ' CB ' ' O ' ' A' ' 67' ' ' PHE . 0.4 OUTLIER 74.6 -50.1 0.67 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 7.72 110.424 -174.564 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 17.0 tpt180 -88.77 67.08 8.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.112 . . . . 9.74 110.321 -179.395 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 50.1 m80 -74.09 75.67 1.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 5.12 109.586 177.821 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 21.8 t-20 -173.66 -50.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 8.38 109.298 -178.212 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -116.57 27.38 8.01 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.561 1.163 . . . . 8.26 110.974 -175.105 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 4.1 m 63.61 73.28 0.45 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.44 0.73 . . . . 4.34 110.363 176.312 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.98 -147.83 0.67 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.555 1.159 . . . . 3.53 110.975 -178.131 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 72.92 48.03 22.59 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 111.015 -0.834 . . . . 3.5 111.015 177.838 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 1.6 mptm? -73.46 161.46 30.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 0.779 . . . . 5.25 109.24 178.607 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' SER . . . . . 0.661 ' O ' ' N ' ' A' ' 79' ' ' TYR . 44.0 t -107.8 74.17 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 3.96 110.034 -174.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . 0.45 ' C ' ' O ' ' A' ' 77' ' ' SER . 0.5 OUTLIER 38.24 -87.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 3.48 109.27 176.152 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . 0.661 ' N ' ' O ' ' A' ' 77' ' ' SER . 72.4 m-85 -65.62 -11.94 48.93 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 5.64 111.017 -165.355 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.67 -177.44 47.45 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.514 1.134 . . . . 2.82 110.974 178.003 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 36.2 mt-10 -71.04 -34.66 71.47 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.504 0.767 . . . . 3.36 110.278 178.679 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 39.6 mttp -143.12 163.51 32.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 4.72 109.289 -173.774 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 15.0 p90 -168.32 165.65 12.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 3.74 111.007 173.172 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -72.51 156.78 38.66 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.45 1.094 . . . . 6.56 110.323 -172.276 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 8.9 p-10 -73.18 160.9 31.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.173 . . . . 4.33 109.308 177.457 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -86.51 -63.56 1.29 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 4.04 110.306 -179.43 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -176.8 158.4 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 2.73 109.249 179.584 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 52.8 m-85 -102.0 46.98 0.91 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.409 1.068 . . . . 3.33 111.001 179.292 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 67.8 mt -63.33 -29.77 48.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.14 . . . . 2.2 109.301 174.633 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -82.99 170.72 14.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 3.36 109.295 -179.547 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 15.2 mtpp -140.07 178.77 7.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 3.51 109.268 179.293 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . 0.566 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 10.7 m170 -110.6 88.01 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 3.76 109.633 -179.574 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.1 p -66.85 -43.92 82.38 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.466 1.104 . . . . 2.28 110.429 -177.881 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 169.64 -138.58 5.12 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.422 1.076 . . . . 0.68 111.031 -179.125 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 157.75 42.62 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.54 1.811 . . . . 0.84 110.971 -179.372 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 77.16 31.6 51.76 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.394 1.059 . . . . 0.8 110.967 178.442 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 5.7 mm -121.57 125.74 73.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 0.771 . . . . 1.81 109.329 -177.864 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 14.6 tp -82.39 92.34 6.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.426 1.079 . . . . 2.72 109.239 -175.775 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 57.0 m -103.4 161.77 13.57 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 3.35 109.969 -178.511 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -110.56 -177.59 3.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 2.42 111.06 -174.518 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -144.84 165.99 26.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 2.15 109.356 -178.51 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -164.4 148.27 9.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 4.76 109.288 -179.175 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -104.05 34.86 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 2.45 109.273 179.305 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 147.73 -170.56 28.43 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.567 1.167 . . . . 2.07 110.976 -178.861 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 124.0 8.32 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.503 1.791 . . . . 2.91 110.998 178.298 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 6.2 m120 59.45 46.21 12.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 5.26 109.313 171.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 24.6 p -109.23 -4.73 16.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 3.72 110.337 173.186 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 10.8 m120 -60.61 129.63 42.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 5.59 109.283 -172.444 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -126.5 -79.12 0.3 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.521 1.138 . . . . 3.31 111.06 172.551 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 110' ' ' SER . . . . . 0.538 ' O ' ' C ' ' A' ' 111' ' ' GLN . 82.8 p -121.52 -93.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 0.749 . . . . 3.57 109.978 167.204 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.538 ' C ' ' O ' ' A' ' 110' ' ' SER . 22.5 mp0 30.75 78.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 5.23 110.31 168.876 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . 0.406 ' O ' ' HG3' ' A' ' 63' ' ' GLN . 1.3 p90 -106.45 -176.32 3.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 5.17 111.005 166.182 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.605 ' HA ' ' CG ' ' A' ' 63' ' ' GLN . 97.0 m-85 -156.77 27.82 0.32 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 6.94 111.036 177.531 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 1.2 mt 42.04 -144.86 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 3.26 109.294 -176.365 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -167.33 128.68 1.56 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.579 1.175 . . . . 2.27 108.32 174.345 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 26.9 m -114.64 22.31 13.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 2.36 110.385 179.082 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -170.17 177.72 4.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 1.79 109.376 178.36 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 30.7 tttp -80.9 136.21 36.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 4.83 109.294 178.352 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 22.3 p -134.98 89.18 2.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 2.15 110.448 -179.836 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 78.7 mt-10 -82.25 -17.04 47.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 3.59 110.306 -173.697 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 30.0 p90 -91.94 -11.01 37.4 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.977 -1.12 . . . . 1.28 107.977 -176.064 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 51.9 mt -103.79 -14.66 15.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.167 . . . . 2.18 109.285 173.698 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . 0.566 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 16.2 t70 -56.13 -50.45 71.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.588 1.18 . . . . 2.29 109.326 -175.124 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -101.15 67.31 0.46 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 2.67 111.061 179.241 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.47 -51.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 7.15 109.3 -176.4 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 29.8 m170 -104.18 167.88 9.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 4.65 109.551 -171.779 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 53.4 t -101.66 145.96 10.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 1.91 109.308 -173.116 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 13.9 t -127.12 132.56 69.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 1.75 109.324 171.444 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 14.4 p90 -150.08 30.6 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 4.59 110.958 -170.785 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -177.34 176.12 47.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.58 1.175 . . . . 0.79 111.015 175.699 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 2.5 ttpm? -154.7 141.14 18.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 0.762 . . . . 3.77 109.332 -178.717 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 97.4 t -71.06 124.42 27.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 1.53 109.31 -179.779 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 37.7 tttt -103.93 71.76 1.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 4.42 109.33 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 69.27 159.0 0.17 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 3.26 110.27 -176.184 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 106.58 0.63 37.18 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 1.28 111.029 -176.855 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.3 mtp -56.55 -28.12 59.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 2.19 111.051 -179.745 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 69.4 m-80 -64.26 -37.48 87.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 4.53 109.291 -178.437 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.9 mp -72.11 -33.38 46.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 2.35 109.25 -179.644 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 73.0 t -69.83 -36.64 70.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 2.1 109.341 175.327 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -69.76 -26.32 64.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.092 . . . . 3.98 110.326 -179.366 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -72.96 -41.19 64.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 2.38 109.324 173.709 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 26.3 ttp -64.2 -46.12 85.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.586 1.179 . . . . 2.32 111.023 -177.665 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.28 -21.73 65.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 4.53 110.247 -175.474 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 2.5 tpp180 -67.02 -27.09 67.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 6.45 110.271 -176.659 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 28.2 m-85 -85.98 -6.48 59.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 4.48 110.976 -177.349 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -76.0 -164.0 15.68 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.521 1.138 . . . . 1.46 110.953 178.694 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 14.5 t -153.72 -78.64 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.767 . . . . 4.07 110.017 179.231 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 8.2 ptm180 -179.96 -38.06 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.535 1.147 . . . . 8.88 110.261 -179.268 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 24.6 p-10 -60.12 -26.63 66.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 3.24 109.317 176.745 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 104.97 25.54 6.74 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.491 1.119 . . . . 2.63 110.983 177.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 36.6 ttpt -132.3 140.49 48.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 7.52 109.33 177.067 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 24.2 p -83.38 159.43 21.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 3.0 110.386 -177.578 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 3.2 t -80.34 -11.74 59.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 4.2 110.045 174.143 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 66.5 mttt -125.11 -147.38 0.37 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 6.14 109.265 176.335 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -134.2 117.97 17.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 5.27 109.34 -176.364 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 14.8 mm -89.02 146.75 5.79 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.621 1.201 . . . . 2.49 109.315 176.463 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -155.07 138.93 16.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 2.37 110.434 175.271 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 3.3 mt -83.98 110.69 18.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 2.14 109.332 175.367 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.69 -63.68 1.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 1.73 109.302 179.404 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 44.6 m-20 -162.97 170.28 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 3.36 109.241 -177.881 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.7 p -163.18 177.09 9.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.383 1.052 . . . . 2.69 108.332 -178.417 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 168.19 -169.48 41.49 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.514 1.134 . . . . 1.45 110.95 175.058 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 21.3 tt0 -102.72 137.17 41.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 0.785 . . . . 3.17 110.338 -178.326 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 34.7 mt -79.68 72.64 6.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.422 1.077 . . . . 2.28 109.343 177.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 6.92 110.335 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.532 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.425 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.414 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.388 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.405 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.662 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.374 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.43 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.472 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 38.8 t -54.16 142.45 7.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 2.43 109.305 -173.442 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.428 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.425 1.078 . . . . 2.67 109.241 -179.053 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 3' ' ' ASN . 83.4 mtp . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.588 0.232 . . . . 8.87 110.967 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 89.8 t 62.15 -81.17 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.413 1.071 . . . . 5.97 109.246 -179.629 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . 0.443 ' N ' ' O ' ' A' ' 1' ' ' MET . 2.2 m-80 49.53 88.03 0.12 Allowed Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 2.76 109.331 -176.878 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 147.33 33.45 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.456 1.766 . . . . 1.72 110.935 -178.443 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 61.9 m -115.85 143.48 45.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.101 . . . . 2.33 110.384 -175.559 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 18.4 m -136.03 172.12 16.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 2.17 109.325 179.134 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 27.3 p90 -152.18 150.14 29.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.418 1.074 . . . . 3.26 111.07 175.073 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 53.4 m-85 -133.39 122.94 24.48 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.478 1.112 . . . . 4.53 111.026 174.841 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -79.86 124.21 28.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 2.22 109.246 179.744 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 17.5 mm -101.58 133.47 44.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 2.41 109.309 -175.705 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -125.25 123.19 38.97 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.522 1.139 . . . . 2.0 109.313 -179.647 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 95.1 t -104.43 99.7 8.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.563 1.164 . . . . 2.25 109.296 178.062 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 49.42 82.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 2.48 109.32 -178.696 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 46.04 44.88 14.44 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.427 1.08 . . . . 1.51 111.073 175.612 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 30.6 tt0 -154.54 104.67 2.36 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.449 0.735 . . . . 4.12 110.358 177.284 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 113.73 3.86 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.499 1.789 . . . . 1.25 111.019 -179.086 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -70.02 -44.0 70.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.569 1.168 . . . . 3.08 109.296 179.146 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 148.28 -176.7 26.97 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.405 1.065 . . . . 1.1 111.029 179.575 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -93.82 127.99 39.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 5.76 110.254 179.849 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 37.3 t -79.21 -55.04 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.409 1.068 . . . . 3.36 109.292 -178.751 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 77.4 122.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 2.75 109.995 177.456 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 16.0 m-85 -128.84 163.26 25.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 3.03 110.98 178.823 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -125.8 133.01 52.16 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 2.05 110.224 175.774 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 47.3 mt -100.22 141.84 32.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 3.1 109.363 -174.671 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 43.5 m-85 -96.5 74.4 2.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.579 1.175 . . . . 3.1 111.005 176.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -83.82 1.47 42.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 1.98 109.29 -173.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 44.4 t0 -90.64 40.76 1.03 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 2.31 109.363 -178.45 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.79 -36.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 4.58 109.275 -178.772 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.507 HG13 ' CZ ' ' A' ' 129' ' ' PHE . 18.9 m -126.61 72.1 73.56 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 2.44 109.235 177.597 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -12.83 21.65 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.479 1.778 . . . . 2.5 111.027 -177.66 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 67.6 mttt -78.89 -58.6 3.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 5.78 109.384 -178.424 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 86.5 m -72.67 -31.76 65.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.416 1.073 . . . . 2.0 110.43 -174.125 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.21 -36.54 82.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 2.07 109.329 178.004 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.8 tp10 -68.79 -32.44 72.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 3.76 110.3 178.128 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 30.4 m-80 -77.59 51.94 0.94 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 4.27 109.322 173.262 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -173.45 -52.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 4.09 110.987 -176.205 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 8.3 tmm_? -61.65 -39.47 91.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.593 1.183 . . . . 6.76 110.275 175.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.43 -36.37 83.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 1.84 109.315 -178.193 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 96.9 mt -75.36 -33.15 61.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 2.58 109.279 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 14.7 m -75.19 -24.6 57.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 3.08 109.994 -179.318 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 90.8 m -99.13 -67.26 0.86 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.428 1.08 . . . . 4.47 110.443 -177.91 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.2 -11.91 24.2 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.59 1.181 . . . . 3.34 111.057 -177.796 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 8.7 tp10 -71.45 73.05 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 0.777 . . . . 6.76 110.282 177.893 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -176.25 -39.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 4.57 109.353 -172.625 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 171.45 -42.3 0.18 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.44 1.087 . . . . 4.83 111.019 -178.749 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 7.3 p90 -168.78 173.0 7.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 5.38 110.986 -174.118 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -125.17 -156.92 9.5 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.465 1.103 . . . . 3.21 110.968 -177.452 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -98.98 9.9 42.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 0.767 . . . . 7.23 110.962 -178.467 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.2 80.03 2.32 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 6.25 109.32 -179.837 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 153.65 50.12 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.521 1.138 . . . . 4.18 111.02 176.23 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 40.2 m -162.21 165.28 27.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 0.781 . . . . 5.75 110.094 -178.079 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 22.3 p -147.5 152.93 38.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 4.34 108.27 178.516 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -70.63 171.27 10.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 8.67 110.985 -178.096 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 4.8 p80 -157.58 38.41 0.28 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.414 1.071 . . . . 3.93 109.581 -178.036 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -172.8 93.62 0.11 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 5.67 110.272 179.713 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 10.2 mt -133.04 120.07 39.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 2.05 109.271 178.301 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 46.8 mt -136.48 131.95 18.6 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 2.19 109.282 179.218 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 133.53 16.6 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.448 1.762 . . . . 1.3 110.948 -179.329 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 72.76 37.57 57.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.568 1.168 . . . . 1.21 110.97 178.656 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.427 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 2.6 t80 -156.69 -68.68 0.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 3.29 110.995 175.716 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.427 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.48 173.41 5.58 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.618 1.199 . . . . 2.87 111.008 -175.283 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . 0.663 ' O ' ' CB ' ' A' ' 63' ' ' GLN . 0.5 OUTLIER -160.0 126.87 4.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 3.16 108.321 -175.179 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.663 ' CB ' ' O ' ' A' ' 62' ' ' CYS . 11.9 tt0 119.79 162.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.451 1.094 . . . . 9.13 110.253 155.773 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 168.24 -132.23 2.52 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.508 1.13 . . . . 3.73 110.968 -171.872 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 95.15 -113.39 4.6 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.035 -0.826 . . . . 4.02 111.035 167.546 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.421 ' OD2' ' N ' ' A' ' 76' ' ' LYS . 4.9 t70 71.82 166.88 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 0.793 . . . . 6.87 109.301 -175.242 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 85.1 m-85 -69.01 72.37 0.25 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.12 . . . . 5.99 111.0 173.742 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' THR . . . . . 0.489 ' O ' ' C ' ' A' ' 69' ' ' ARG . 2.0 t -100.08 63.74 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 8.88 110.402 -161.712 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.502 ' O ' ' N ' ' A' ' 71' ' ' ASN . 0.1 OUTLIER 32.76 80.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 9.82 110.278 176.825 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 33.8 m80 -66.46 71.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 5.36 109.613 -176.249 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.502 ' N ' ' O ' ' A' ' 69' ' ' ARG . 5.6 m-20 174.17 40.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.105 . . . . 9.0 109.261 179.26 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 149.59 -91.77 0.14 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.498 1.124 . . . . 6.93 110.956 -175.128 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 2.0 t -172.8 114.24 0.27 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 5.07 110.426 -173.795 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -134.13 -154.02 7.14 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.49 1.119 . . . . 4.05 111.049 -178.603 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . 0.482 ' N ' ' HA ' ' A' ' 68' ' ' THR . . . 141.95 84.42 0.08 OUTLIER Glycine 0 CA--C 1.531 1.04 0 N-CA-C 110.951 -0.86 . . . . 3.44 110.951 177.408 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.421 ' N ' ' OD2' ' A' ' 66' ' ' ASP . 45.9 mttm -84.09 176.88 8.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.568 0.804 . . . . 5.2 109.31 -165.05 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' SER . . . . . 0.533 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 18.0 t -136.23 -168.33 2.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.579 1.175 . . . . 2.89 110.083 177.926 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . 0.533 ' N ' ' OG ' ' A' ' 77' ' ' SER . 4.1 pt -95.38 -18.51 6.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 2.76 109.3 -175.757 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 37.2 m-85 -109.61 -0.44 18.67 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.436 1.085 . . . . 4.56 110.991 -179.269 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 163.08 -140.21 6.36 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.127 . . . . 3.07 110.994 -179.619 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . 0.408 ' OE2' ' NZ ' ' A' ' 76' ' ' LYS . 21.1 mt-10 -99.97 -30.12 12.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 0.781 . . . . 4.45 110.363 172.639 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 73.0 mttt -142.8 169.82 16.85 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.487 1.117 . . . . 5.66 109.299 -178.441 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 36.0 p90 -164.56 168.51 18.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 5.55 110.946 173.127 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -68.74 165.7 19.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 3.92 110.337 -171.858 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 44.8 m-20 -91.76 168.6 11.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 3.13 109.257 177.908 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -97.66 -58.51 1.98 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.521 1.138 . . . . 3.81 110.268 179.045 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 15.9 p30 178.21 -178.34 0.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 2.58 109.263 -176.036 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 92.1 m-85 -126.42 47.15 2.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.42 1.075 . . . . 3.38 111.002 172.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 60.7 mt -68.41 -22.66 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.599 1.187 . . . . 2.04 109.301 -179.204 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -92.14 175.29 6.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 3.74 109.327 -177.363 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 40.2 mtmt -144.03 179.98 6.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.086 . . . . 3.75 109.346 -178.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 29.4 m80 -100.3 89.26 3.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 4.09 109.591 174.103 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 21.6 p -74.81 -18.76 60.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 2.27 110.385 -172.937 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 149.54 -148.73 20.35 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.506 1.129 . . . . 0.7 110.965 179.751 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 150.34 38.13 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.539 1.81 . . . . 0.66 111.032 -178.008 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.37 11.42 58.39 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.462 1.101 . . . . 0.98 111.026 178.824 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.6 mm -96.15 135.95 28.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 0.766 . . . . 1.8 109.255 -177.015 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 4.8 tt -100.77 112.37 24.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 2.73 109.285 179.133 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 66.3 m -121.71 154.27 37.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 2.87 110.043 -177.089 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 88.2 mtp -111.12 133.56 53.39 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.566 1.166 . . . . 2.82 111.017 -177.62 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -78.74 160.05 27.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 1.88 109.309 177.68 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -166.69 133.05 2.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.367 1.042 . . . . 3.65 109.296 -174.903 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -93.75 56.9 2.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 2.0 109.286 177.66 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 113.7 179.54 19.11 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.524 1.14 . . . . 1.25 110.979 -179.861 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 141.77 27.02 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.435 1.755 . . . . 1.81 111.004 -177.755 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 80.1 m-20 53.06 34.07 16.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 3.78 109.252 175.699 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 107' ' ' THR . . . . . 0.466 ' O ' ' CG2' ' A' ' 107' ' ' THR . 1.0 OUTLIER -123.62 3.37 8.95 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 3.08 110.425 177.817 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 5.1 p30 -57.61 136.95 56.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.427 1.079 . . . . 4.65 109.337 -174.154 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -97.54 -64.47 0.89 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.477 1.11 . . . . 2.67 110.979 -179.738 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 110' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 111' ' ' GLN . 1.8 t 171.44 -35.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 0.795 . . . . 3.88 110.006 -176.928 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.432 ' C ' ' O ' ' A' ' 110' ' ' SER . 10.7 mp0 -35.55 124.25 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 4.6 110.264 179.127 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 1.5 p90 -119.72 142.32 48.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 3.84 110.983 171.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.58 ' CG ' ' O ' ' A' ' 113' ' ' PHE . 22.5 p90 -135.54 99.67 4.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 6.23 110.984 -173.389 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . 0.57 ' N ' ' O ' ' A' ' 62' ' ' CYS . 5.4 mt -47.66 129.32 3.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 2.47 109.333 -176.372 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 87.5 m -92.31 119.99 32.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 2.64 108.338 173.449 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 28.6 m -111.76 36.8 3.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 2.71 110.44 -179.184 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.27 172.01 4.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 1.63 109.262 177.583 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 13.0 ttpt -87.32 87.55 7.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.577 1.173 . . . . 4.04 109.325 -178.817 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 69.2 p -90.15 97.32 11.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 1.95 110.386 -177.922 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -74.4 -26.23 59.96 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.431 1.082 . . . . 3.26 110.311 -175.187 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 14.9 p90 -85.83 -2.14 57.95 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.011 -1.107 . . . . 0.97 108.011 -172.008 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.4 mt -114.55 6.44 15.82 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.41 1.069 . . . . 2.16 109.33 175.909 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 38.3 t70 -70.06 -41.54 74.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 2.1 109.257 -173.765 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -116.26 57.34 0.5 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.552 1.157 . . . . 2.54 111.031 -177.024 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -154.73 -54.8 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 0.772 . . . . 6.71 109.285 -174.629 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.566 ' NE2' ' CN ' ' B' ' 204' ' ' MVA . 24.2 m-70 -98.7 166.58 11.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 3.28 109.504 -173.058 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . 0.606 ' CG1' ' CE2' ' A' ' 129' ' ' PHE . 75.6 t -99.4 144.42 12.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.138 . . . . 2.58 109.295 -175.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . 0.465 ' O ' ' CD1' ' A' ' 129' ' ' PHE . 3.5 t -137.67 109.36 6.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.585 1.178 . . . . 2.27 109.292 -177.37 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.606 ' CE2' ' CG1' ' A' ' 127' ' ' VAL . 23.3 m-85 -138.09 42.16 2.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 9.2 111.013 177.762 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 177.75 171.57 41.32 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.514 1.134 . . . . 0.75 110.942 174.845 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -158.54 167.39 29.72 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.536 0.786 . . . . 3.87 109.216 175.107 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 73.9 t -74.09 143.82 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 2.01 109.343 -179.164 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -91.58 -76.7 0.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.163 . . . . 5.05 109.298 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -147.01 76.25 1.41 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 3.35 110.351 -178.649 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -168.8 36.85 0.2 Allowed Glycine 0 CA--C 1.528 0.899 0 O-C-N 124.456 1.098 . . . . 1.47 111.075 177.736 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 2.3 mtp -69.6 -22.63 63.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 0.742 . . . . 2.1 110.941 -179.112 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 5.7 t30 -68.46 -40.58 80.97 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.567 1.167 . . . . 4.08 109.27 -176.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 2.2 mp -69.12 -30.79 47.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 2.82 109.244 179.572 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 59.8 t -70.88 -40.83 76.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 2.25 109.304 177.091 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.48 -29.75 69.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 3.86 110.216 -179.61 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -69.07 -46.48 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 2.08 109.276 174.56 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 1.9 mmm -51.55 -56.65 12.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 3.11 110.987 -178.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -64.28 -23.58 67.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 3.24 110.262 -171.627 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.59 -30.12 71.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 7.08 110.343 179.02 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 25.1 m-85 -101.73 17.63 22.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.443 1.089 . . . . 4.43 110.992 -175.603 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -89.15 -146.97 14.28 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.582 1.176 . . . . 1.84 110.992 177.665 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 53.8 p -154.81 176.98 11.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 0.781 . . . . 5.57 110.065 179.533 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 11.4 ptm85 -80.6 -23.25 39.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.168 . . . . 8.42 110.296 -179.045 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 2.8 p30 -92.62 -38.44 11.87 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.435 1.084 . . . . 4.32 109.25 -177.348 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 138.94 -41.02 1.39 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.51 1.131 . . . . 3.31 110.936 178.114 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 11.0 tmtt? -59.07 126.26 26.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.437 0.728 . . . . 6.29 109.262 -177.677 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 81.7 p -60.55 153.29 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 3.97 110.423 -174.508 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 77.8 p -76.55 -10.36 59.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 4.33 110.002 -173.015 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 3.4 ptpp? -152.91 -107.55 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 6.02 109.257 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 12.6 tptm -143.58 121.19 11.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 5.35 109.324 -173.325 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 5.8 mm -117.26 136.16 55.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.515 1.134 . . . . 2.69 109.344 175.118 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 30.0 p -141.77 161.75 37.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 2.29 110.363 -179.08 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 14.6 mt -102.16 112.4 35.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 2.96 109.258 179.539 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -67.77 -59.9 2.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.081 . . . . 1.6 109.315 -176.013 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -166.32 169.38 14.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 3.36 109.354 -176.804 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 28.1 p -146.78 177.78 8.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.543 1.152 . . . . 3.77 108.22 -178.617 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 179.29 171.18 42.11 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.123 . . . . 1.56 111.0 175.873 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 10.9 pt20 -109.99 148.04 32.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 0.773 . . . . 3.18 110.309 178.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 27.1 mt -111.21 75.7 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 2.09 109.283 179.003 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 5.52 110.283 -177.611 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.526 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.41 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.411 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.404 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.419 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.672 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.374 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.398 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.539 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 46.5 t -48.51 133.56 6.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.416 1.072 . . . . 2.39 109.317 -173.093 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.418 1.074 . . . . 2.5 109.299 -178.362 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 15.1 ptp . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.512 0.196 . . . . 10.68 111.018 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -138.03 -70.45 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.414 1.072 . . . . 5.99 109.313 177.126 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -168.77 74.22 0.79 Allowed Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.523 1.14 . . . . 3.54 109.276 177.037 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 169.86 21.69 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.436 1.756 . . . . 1.52 111.014 -179.41 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -124.92 146.44 49.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.455 1.097 . . . . 2.65 110.4 177.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.9 t -136.91 156.2 34.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 3.89 109.268 -177.058 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.8 p90 -124.74 148.87 47.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 3.73 110.96 177.61 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 71.7 m-85 -137.58 136.18 37.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 5.08 111.015 177.691 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -97.25 124.54 41.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 2.73 109.304 -179.288 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.8 mp -102.5 127.92 55.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 2.32 109.313 178.437 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -112.02 116.98 31.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 1.75 109.317 -178.566 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 94.5 t -98.55 97.4 5.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 2.04 109.35 175.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER 55.57 81.55 0.12 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.618 1.199 . . . . 2.27 109.27 177.783 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.23 39.97 7.36 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.579 1.174 . . . . 1.52 111.007 175.243 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -154.62 120.62 2.71 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.503 0.767 . . . . 4.08 110.261 178.727 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 112.06 3.47 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.528 1.804 . . . . 1.24 111.002 -179.765 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 53.8 tp -72.22 -43.24 64.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 3.02 109.295 -178.186 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 163.99 -177.68 39.68 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.521 1.138 . . . . 0.87 110.964 -178.457 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 20.6 mtt85 -115.03 121.52 43.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 0.734 . . . . 6.09 110.309 -178.366 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 41.1 t -97.8 132.99 41.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 2.07 109.303 177.874 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 39.6 m -117.33 144.88 44.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 2.33 110.061 -176.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 72.1 m-85 -130.15 167.51 18.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 2.82 111.02 -176.136 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.0 pt-20 -132.16 134.19 45.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 2.51 110.282 171.012 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -101.64 159.05 15.64 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.545 1.153 . . . . 3.61 109.314 -178.181 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 76.7 m-85 -117.99 70.2 0.8 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 3.53 110.965 175.742 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -54.08 -32.14 53.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 2.09 109.314 -175.648 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.4 t70 -57.76 -43.76 85.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 3.0 109.261 -178.162 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 55.5 mtmt -95.81 -21.87 17.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 4.89 109.302 -170.805 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -142.82 80.13 14.23 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 2.98 109.252 -179.847 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 165.58 30.96 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.441 1.758 . . . . 3.68 111.02 171.66 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 18.3 ttmt 76.9 -57.41 0.53 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.536 1.148 . . . . 4.99 109.3 -177.05 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -54.91 -53.87 49.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 2.07 110.396 174.241 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.98 -35.07 74.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 2.02 109.283 179.822 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 33.1 tt0 -61.95 -55.82 25.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 3.69 110.309 -177.65 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 38.4 t30 -54.25 -48.94 70.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 4.6 109.293 -177.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -60.39 -50.97 71.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.422 1.076 . . . . 5.9 110.962 -177.119 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.5 tmm_? -65.34 -35.99 82.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.565 1.166 . . . . 4.84 110.293 -175.412 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -68.55 -48.49 64.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 2.43 109.347 -176.247 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 45.1 mt -60.5 -36.66 78.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 2.41 109.272 -175.064 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 14.8 m -59.07 -22.34 60.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 2.94 109.961 -177.098 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.9 t -133.25 37.08 3.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.469 1.106 . . . . 3.01 110.356 174.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -83.17 60.45 4.89 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.534 1.146 . . . . 2.95 110.988 -169.576 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.8 mt-10 -62.39 -13.03 25.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 7.79 110.286 171.847 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 24.4 ttpt -54.32 -36.03 63.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 4.68 109.287 176.495 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -156.8 -54.48 0.01 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.429 1.081 . . . . 4.24 111.038 -176.505 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.7 p90 -161.7 165.19 28.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 0.759 . . . . 4.09 110.93 -174.75 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.421 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . -168.42 85.32 0.09 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.464 1.102 . . . . 3.87 111.054 -178.474 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . 0.421 ' C ' ' O ' ' A' ' 47' ' ' GLY . 62.8 m-85 36.62 59.42 1.01 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 0.76 . . . . 6.62 111.015 177.543 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -137.62 29.69 2.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 4.93 109.323 177.124 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -173.61 41.05 0.14 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.488 1.117 . . . . 3.68 110.947 178.559 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 26.0 t -130.83 152.57 50.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 0.781 . . . . 4.94 109.999 -173.771 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 4.7 m -105.77 -152.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 4.62 108.276 174.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 7.0 m-85 -120.44 141.82 49.8 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 1.128 . . . . 8.3 111.031 179.832 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 24.4 m80 -68.79 -77.27 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 3.55 109.574 179.711 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 63.7 mtt85 -140.6 158.37 44.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 5.85 110.345 -174.458 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 8.8 mt -140.68 121.72 14.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.512 1.133 . . . . 2.07 109.286 176.706 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 62.6 mt -134.47 120.85 14.89 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 1.92 109.248 178.735 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 128.15 11.24 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.496 1.787 . . . . 1.21 110.999 -177.542 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 85.91 23.37 45.89 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.472 1.107 . . . . 1.16 111.009 177.19 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -140.58 -66.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 0.754 . . . . 3.34 110.947 175.877 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.597 ' SD ' ' CE2' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -167.01 158.51 12.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 2.43 110.991 -172.215 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . 0.824 ' SG ' ' SD ' ' A' ' 142' ' ' MET . 0.0 OUTLIER -132.4 170.69 14.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 2.87 108.308 167.75 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.532 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 2.6 tp-100 -174.55 -116.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 7.99 110.245 172.453 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 137.16 -145.97 17.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.498 1.124 . . . . 2.3 110.958 -174.401 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 70.88 39.18 64.94 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 111.039 -0.825 . . . . 3.28 111.039 174.568 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 10.4 t0 -85.48 90.03 7.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 0.742 . . . . 6.11 109.325 -178.684 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 15.4 m-85 -92.13 -49.8 6.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 6.08 110.998 164.738 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' THR . . . . . 0.401 ' O ' ' N ' ' A' ' 70' ' ' HIS . 44.8 p 48.12 26.91 1.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 8.38 110.428 172.282 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 41.79 28.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 1.159 . . . . 7.58 110.292 178.449 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . 0.401 ' N ' ' O ' ' A' ' 68' ' ' THR . 21.9 m80 39.77 58.81 2.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 6.34 109.618 -175.645 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.486 ' CG ' ' N ' ' A' ' 72' ' ' GLY . 2.9 p30 -145.13 -43.11 0.23 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 8.21 109.312 175.382 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . 0.486 ' N ' ' CG ' ' A' ' 71' ' ' ASN . . . 160.58 -48.76 0.38 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.445 1.09 . . . . 4.93 111.013 175.636 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 22.7 m -100.55 -78.66 0.51 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 0.788 . . . . 4.08 110.437 -173.292 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 47.36 -122.32 7.25 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.435 1.084 . . . . 3.56 110.941 172.885 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 84.59 65.88 1.49 Allowed Glycine 0 CA--C 1.529 0.915 0 N-CA-C 111.003 -0.839 . . . . 3.3 111.003 -171.49 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 18.8 ptpt -61.74 164.11 6.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.451 0.736 . . . . 9.64 109.319 -164.446 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 27.3 t -162.69 168.18 21.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 2.8 110.036 179.399 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 11.4 pt -79.49 -12.76 13.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.106 . . . . 2.74 109.264 -175.552 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 11.8 m-85 -104.19 15.65 27.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 3.4 110.949 -176.247 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 95.01 52.37 1.78 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 2.45 111.012 175.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 81.89 -48.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 0.792 . . . . 4.26 110.321 173.267 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.1 mttm -131.97 169.08 16.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 6.43 109.275 -177.641 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 39.7 p90 -163.53 171.77 15.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 5.1 111.002 176.794 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -61.21 169.69 2.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.565 1.165 . . . . 4.38 110.319 -171.623 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -89.54 -157.29 0.45 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 2.81 109.303 176.741 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -138.76 -93.37 0.19 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 5.85 110.309 -177.924 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 12.3 p30 -158.3 179.93 8.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 2.95 109.331 -174.66 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 54.5 m-85 -126.07 39.07 4.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 4.11 111.035 178.119 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 61.3 mt -73.94 -23.62 19.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 2.2 109.285 179.549 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -87.38 169.28 12.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 3.7 109.302 -177.488 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 42.7 mtpt -140.68 177.94 7.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 4.01 109.302 -178.592 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 15.7 m80 -106.9 94.79 5.3 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.407 1.067 . . . . 3.7 109.56 176.344 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.6 p -69.05 -28.53 66.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.468 1.105 . . . . 1.97 110.425 -178.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 151.49 -134.89 4.83 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.519 1.137 . . . . 0.69 111.005 178.668 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 147.82 34.13 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.517 1.798 . . . . 0.68 111.029 -178.597 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.57 34.82 12.81 Favored Glycine 0 CA--C 1.532 1.094 0 O-C-N 124.595 1.184 . . . . 0.81 110.989 177.522 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 9.5 mm -124.19 134.1 67.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.612 0.831 . . . . 2.13 109.255 -179.243 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 2.6 tt -96.01 99.42 11.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 3.31 109.232 -175.289 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 21.2 p -93.23 176.82 6.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 3.22 109.991 179.393 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 59.7 mtp -114.94 177.55 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.584 1.177 . . . . 2.94 111.017 -176.081 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -142.24 141.01 32.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 1.85 109.308 176.562 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -162.21 155.93 21.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.091 . . . . 2.99 109.258 -174.423 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -115.0 30.4 7.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.153 . . . . 2.11 109.341 179.709 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 138.93 -171.07 23.77 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.508 1.13 . . . . 1.26 111.047 -175.295 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 125.17 9.12 Favored 'Trans proline' 0 C--N 1.359 1.1 0 O-C-N 124.563 1.822 . . . . 2.0 111.034 -178.911 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 30.0 t-20 64.8 45.42 3.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 5.7 109.279 176.55 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 23.6 p -119.98 -4.94 10.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 3.06 110.437 171.777 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.04 131.75 44.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 5.6 109.267 -175.313 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -116.85 -147.37 8.65 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.496 1.123 . . . . 3.18 111.046 174.633 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 45.7 m -79.05 -9.41 59.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 0.756 . . . . 3.27 110.015 179.654 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 6.3 pt20 -69.0 107.15 3.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 4.84 110.283 175.757 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -101.07 -150.11 0.39 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 6.3 111.013 175.83 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.597 ' CE2' ' SD ' ' A' ' 61' ' ' MET . 0.0 OUTLIER -178.4 117.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 6.22 111.035 171.131 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 11.0 mt -82.8 113.43 22.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 2.02 109.345 -179.316 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 90.3 m -77.46 129.25 35.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 2.2 108.283 175.721 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.9 m -114.62 27.54 9.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 2.29 110.379 179.138 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -168.81 -179.52 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 1.46 109.278 179.742 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 3.0 ttmt -78.03 115.58 17.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 4.85 109.326 179.83 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 73.9 p -118.52 82.75 1.9 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.588 1.18 . . . . 2.08 110.402 176.456 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -74.33 -18.74 60.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.542 1.151 . . . . 3.83 110.28 -173.625 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 13.3 p90 -87.95 -4.03 58.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.94 108.016 -174.13 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 72.6 mt -112.84 1.42 15.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 2.04 109.279 175.884 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 21.5 t70 -70.72 127.29 32.15 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.563 1.164 . . . . 2.61 109.343 -173.728 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 53.36 29.54 38.45 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.534 1.147 . . . . 3.38 110.998 -179.521 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.17 -53.2 1.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 0.792 . . . . 8.34 109.307 -176.026 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -105.16 18.55 22.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 3.84 109.671 -173.2 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 40.8 t 66.06 154.48 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.489 1.118 . . . . 3.47 109.29 174.117 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 69.8 t -135.48 102.24 3.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.404 1.065 . . . . 2.21 109.312 173.137 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.799 ' CG ' ' O ' ' A' ' 129' ' ' PHE . 1.5 t80 -110.01 57.6 0.61 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.571 1.17 . . . . 5.55 111.006 -178.344 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 141.14 179.77 18.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.397 1.06 . . . . 1.17 110.976 163.743 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.79 163.11 37.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 0.741 . . . . 3.92 109.254 176.253 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 21.3 t -94.0 122.14 45.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.581 1.176 . . . . 1.87 109.291 177.191 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.36 -27.93 13.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 4.47 109.285 -178.812 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 16.0 mt-10 -154.08 145.87 23.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 3.22 110.311 -176.522 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 98.42 15.05 36.22 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.485 1.115 . . . . 1.17 110.978 176.628 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.4 -36.82 76.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 0.756 . . . . 2.01 111.027 178.031 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -73.06 -26.55 61.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.572 1.17 . . . . 4.12 109.247 -178.182 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 46.2 mm -73.84 -39.45 52.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 2.04 109.322 176.471 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 39.3 t -65.07 -42.19 93.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 1.84 109.311 177.775 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -63.88 -41.56 97.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.441 1.088 . . . . 3.37 110.349 179.073 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -61.16 -45.01 96.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 1.93 109.312 177.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 142' ' ' MET . . . . . 0.824 ' SD ' ' SG ' ' A' ' 62' ' ' CYS . 14.5 ttm -55.91 -48.02 76.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 2.59 111.061 177.649 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 -58.75 -36.56 74.55 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 2.57 110.282 179.67 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 65.7 ttt-85 -61.02 -27.61 68.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 7.53 110.325 -176.393 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -97.18 18.13 15.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 4.46 110.954 -177.214 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.35 -156.52 21.44 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.56 1.162 . . . . 1.56 110.936 178.295 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 2.8 t -158.19 168.92 25.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 0.752 . . . . 3.7 109.981 -178.721 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 19.6 ptp180 -88.28 -10.02 50.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 8.84 110.242 -172.496 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 10.2 p30 -67.77 -25.7 65.75 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.464 1.102 . . . . 3.76 109.285 -176.916 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 138.65 -44.33 1.11 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.521 1.138 . . . . 3.53 111.052 176.922 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 22.0 tttt -126.72 149.99 49.29 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.529 0.782 . . . . 6.11 109.192 -174.738 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 152' ' ' THR . . . . . 0.469 ' OG1' ' N ' ' A' ' 153' ' ' SER . 5.3 t -70.51 -174.76 0.91 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 3.83 110.363 178.821 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 153' ' ' SER . . . . . 0.469 ' N ' ' OG1' ' A' ' 152' ' ' THR . 99.0 p -129.55 35.36 4.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 4.22 110.009 -176.902 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 20.0 mmtm -126.92 -149.02 0.4 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 5.8 109.26 -178.632 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -139.88 69.04 1.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 5.69 109.312 178.097 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 27.3 mt -83.75 123.38 38.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.592 1.182 . . . . 2.3 109.34 -176.635 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 66.8 p -137.54 163.95 29.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 2.54 110.428 179.322 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 76.2 mt -87.13 130.14 37.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 2.09 109.325 175.681 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -85.74 -50.56 7.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 2.1 109.243 -175.734 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 3.5 p30 -167.5 170.82 10.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.562 1.164 . . . . 3.25 109.301 -175.065 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.4 p -162.5 162.75 27.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 3.56 108.252 178.423 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -143.67 -129.18 2.24 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.544 1.153 . . . . 1.87 110.965 -179.782 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -165.68 142.12 5.32 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.644 0.849 . . . . 3.58 110.31 -179.467 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.4 mt -126.24 64.93 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 2.58 109.305 177.841 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.8 pm0 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 5.2 110.242 -179.857 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.494 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.426 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.431 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.435 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.437 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.672 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.368 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.425 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.483 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 65.5 t -69.99 138.24 22.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 2.4 109.339 -174.178 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.429 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 2.6 109.259 179.687 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.8 mpp? . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.447 0.165 . . . . 10.84 110.946 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 27.4 m -136.33 158.65 38.24 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.499 1.124 . . . . 7.11 109.318 -179.666 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 58.0 m-80 -75.51 148.24 82.82 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 2.65 109.405 179.811 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 168.48 24.75 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.457 1.767 . . . . 1.68 110.976 178.527 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -142.01 146.77 35.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 2.93 110.348 177.201 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.4 m -120.82 168.44 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 2.32 109.3 179.698 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 14.5 p90 -150.01 152.46 34.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 3.56 110.998 -176.507 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 49.4 p90 -160.99 155.61 23.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 5.18 111.011 171.463 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -109.34 145.31 36.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.087 . . . . 2.55 109.301 -174.412 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 4.1 mp -103.16 130.73 52.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 2.47 109.317 176.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -108.01 102.18 11.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 2.13 109.303 175.43 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 74.6 t -85.15 96.52 4.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.088 . . . . 2.17 109.307 -179.109 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 43.02 86.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 2.56 109.275 -179.341 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 52.31 32.91 38.04 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.489 1.118 . . . . 1.37 110.923 171.865 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -149.18 115.24 3.66 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.447 0.733 . . . . 2.93 110.264 176.832 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 109.92 3.02 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.561 1.822 . . . . 1.06 110.986 179.86 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.26 -43.15 82.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 2.99 109.338 -177.628 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 141.87 -179.52 19.79 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.506 1.128 . . . . 0.97 110.994 176.908 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.8 tmm_? -83.23 138.66 33.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 0.775 . . . . 9.81 110.314 -174.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.7 t -125.12 133.09 70.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.412 1.07 . . . . 2.52 109.3 173.414 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -116.61 146.31 42.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 2.42 109.967 -174.093 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 77.1 m-85 -140.52 133.53 29.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 3.04 111.005 178.442 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.3 pt-20 -99.58 142.76 30.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 2.76 110.275 178.533 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.4 mm? -114.0 117.84 32.45 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.463 1.102 . . . . 3.32 109.287 -177.041 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 12.9 m-85 -77.55 73.09 4.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 3.7 110.957 179.637 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.36 -23.48 66.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 2.01 109.252 177.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -54.39 -43.24 71.25 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 2.6 109.311 177.622 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.64 -34.61 17.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.102 . . . . 4.59 109.287 -172.719 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.6 m -138.18 78.12 34.8 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 2.37 109.351 -176.626 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 60.1 5.31 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.489 1.783 . . . . 3.57 110.986 178.057 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 35.8 tttt -167.92 -48.67 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.13 . . . . 4.91 109.298 -178.839 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 95.5 m -72.46 -29.3 63.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 2.13 110.381 -179.718 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.87 -37.41 82.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 2.1 109.292 179.15 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . 0.4 ' OE2' ' NZ ' ' A' ' 44' ' ' LYS . 33.7 tp10 -53.54 -45.15 69.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 3.52 110.303 -178.079 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 24.6 t-20 -51.49 -59.24 4.47 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.42 1.075 . . . . 3.74 109.288 -174.535 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 30.9 t80 -72.67 -41.96 64.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.427 1.079 . . . . 4.99 111.045 -172.063 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 9.0 tmm_? -63.25 -31.81 73.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.456 1.098 . . . . 5.91 110.329 -179.345 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.12 -43.83 61.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 1.92 109.306 179.358 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 24.5 mt -63.74 -36.21 83.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 2.53 109.309 -178.086 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 19.4 m -72.86 -34.95 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 3.12 109.957 -179.758 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 m -66.15 -49.04 68.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 4.66 110.386 179.924 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 95.0 -46.01 2.08 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.536 1.147 . . . . 3.29 111.037 176.915 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 49.6 mt-10 -77.82 53.18 1.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 0.787 . . . . 7.14 110.326 178.425 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.4 ' NZ ' ' OE2' ' A' ' 34' ' ' GLU . 0.0 OUTLIER -167.87 34.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 5.89 109.293 179.615 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . 0.631 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . 96.01 54.15 1.42 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.487 1.117 . . . . 4.61 111.035 -173.543 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.631 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 40.2 p90 49.32 -169.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.407 0.71 . . . . 3.76 110.98 168.7 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.427 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . 140.58 139.75 3.77 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.523 1.139 . . . . 3.07 110.936 175.537 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . 0.427 ' C ' ' O ' ' A' ' 47' ' ' GLY . 76.6 m-85 35.07 60.26 0.68 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 0.79 . . . . 7.27 111.015 179.908 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 10.2 mmtt -143.61 104.06 4.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 3.37 109.277 175.371 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 83.02 8.28 85.94 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.499 1.125 . . . . 2.87 111.006 -175.239 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 60.4 p -80.04 170.11 16.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 0.745 . . . . 5.12 110.016 -178.861 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 12.4 t -144.82 146.93 32.32 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 4.44 108.302 -178.079 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 59.3 m-85 -76.45 142.0 41.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.568 1.167 . . . . 9.11 111.011 -179.75 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 21.5 m170 -77.2 -62.79 1.54 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 3.37 109.6 -173.109 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.14 144.51 50.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 6.12 110.267 -177.589 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 11.0 mt -133.79 111.4 15.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 2.12 109.282 178.032 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 96.2 mt -128.26 128.39 23.68 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 2.33 109.301 176.495 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 111.14 3.26 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.51 1.794 . . . . 1.71 110.986 -177.316 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 98.17 37.39 4.37 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.497 1.123 . . . . 1.16 110.949 175.875 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.475 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.8 t80 -152.3 -67.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 0.752 . . . . 3.58 111.015 175.63 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.475 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -165.6 171.3 13.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.591 1.182 . . . . 2.63 111.004 -171.736 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 17.3 t -142.27 92.71 2.45 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.523 1.139 . . . . 3.21 108.32 173.588 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 29.1 tt0 -89.92 139.05 30.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 7.38 110.303 -171.364 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -164.11 152.21 21.91 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.533 1.146 . . . . 2.81 110.948 177.727 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 149.02 64.33 0.01 OUTLIER Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.049 -0.82 . . . . 3.37 111.049 178.055 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 14.6 p30 -115.29 162.24 17.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 0.777 . . . . 5.69 109.329 179.162 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 72.4 m-85 -157.41 -49.41 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 6.21 110.979 -177.137 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 22.0 p -107.72 -70.27 0.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 5.21 110.386 -177.584 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.418 ' O ' ' N ' ' A' ' 71' ' ' ASN . 39.1 mmt180 -82.26 69.79 9.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 8.09 110.294 -178.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 89.4 m-70 -62.12 80.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 4.32 109.627 176.217 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.418 ' N ' ' O ' ' A' ' 69' ' ' ARG . 38.8 p30 -161.19 35.14 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 5.66 109.35 176.744 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 83.75 -59.11 4.99 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.495 1.122 . . . . 5.89 110.971 -179.662 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 18.5 p -86.83 64.5 8.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 0.796 . . . . 5.76 110.376 -177.724 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -146.35 155.31 26.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.451 1.094 . . . . 4.2 111.045 179.711 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 156.89 159.39 9.44 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.949 -0.861 . . . . 2.83 110.949 179.184 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -153.8 148.82 26.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 0.763 . . . . 6.02 109.276 177.448 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 9.6 p -118.49 159.32 23.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 2.47 109.991 -174.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 14.6 pt -59.98 -28.71 41.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.417 0 O-C-N 124.482 1.114 . . . . 2.7 109.323 -178.49 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 62.8 m-85 -79.31 -7.01 58.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 5.03 110.973 -172.055 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . 0.405 ' O ' ' HB2' ' A' ' 81' ' ' GLU . . . 119.06 68.27 0.31 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.372 1.045 . . . . 2.81 111.034 174.068 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . 0.405 ' HB2' ' O ' ' A' ' 80' ' ' GLY . 33.8 mm-40 79.82 -45.93 0.32 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.499 0.764 . . . . 6.1 110.293 169.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? -128.6 170.85 12.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 1.068 . . . . 4.94 109.287 177.417 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 41.1 t80 -150.6 153.12 35.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 3.73 110.947 -176.379 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -85.57 155.76 21.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 5.44 110.286 -171.832 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -86.07 131.88 34.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 3.4 109.316 171.62 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -77.13 -58.67 3.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 3.88 110.313 -176.396 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 14.7 p30 -173.77 -179.48 1.78 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 2.29 109.343 -179.358 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 65.6 m-85 -126.07 43.84 2.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 3.48 110.971 176.274 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 70.6 mt -68.42 -23.5 28.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 2.04 109.3 176.771 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -83.75 175.96 9.29 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.547 1.154 . . . . 3.78 109.332 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 33.6 mtmm -139.59 179.84 6.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 5.44 109.304 178.216 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . 0.421 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 11.0 m-70 -112.33 87.64 2.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 3.77 109.601 177.149 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 3.0 p -64.22 -36.3 83.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 1.82 110.401 -175.79 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 160.69 -132.61 2.96 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.422 1.076 . . . . 0.69 111.012 -179.287 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 147.44 34.13 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.55 1.816 . . . . 0.71 111.015 -179.537 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.87 32.47 17.97 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.478 1.111 . . . . 0.87 110.98 176.466 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.0 mm -121.25 111.02 29.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.466 0.745 . . . . 1.97 109.298 -179.882 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.4 tt -80.24 120.92 24.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.453 1.096 . . . . 3.12 109.293 178.754 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 1.3 p -129.33 175.22 8.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.407 1.067 . . . . 2.98 110.063 178.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 47.0 mtp -101.76 169.97 8.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 1.9 111.004 177.234 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -134.42 136.81 43.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 2.01 109.3 175.1 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 19.4 p30 -143.08 164.99 28.62 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 3.33 109.234 -175.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -127.3 21.27 6.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 2.6 109.285 -178.053 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 160.46 -156.29 27.56 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.543 1.152 . . . . 1.78 110.991 -176.35 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . 0.435 ' O ' ' C ' ' A' ' 106' ' ' ASN . 18.0 Cg_endo -75.03 117.26 4.84 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.473 1.776 . . . . 3.85 110.947 -179.524 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . 0.435 ' C ' ' O ' ' A' ' 105' ' ' PRO . 1.9 p-10 40.46 63.69 1.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 5.56 109.298 173.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 18.1 p -111.36 -18.57 12.87 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.151 . . . . 4.24 110.372 174.922 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.82 100.46 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 4.23 109.353 -171.314 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -94.3 74.08 1.07 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.514 1.133 . . . . 3.77 110.973 178.455 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 53.7 p 53.7 29.82 10.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 0.774 . . . . 3.17 109.996 -179.455 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -99.28 98.24 9.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 5.84 110.269 173.297 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 38.2 m-85 -95.06 -176.93 3.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 7.01 111.004 -170.76 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.539 ' CD1' ' C ' ' A' ' 113' ' ' PHE . 0.1 OUTLIER -166.27 105.86 0.66 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 7.12 110.969 -175.592 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 18.9 mt -87.66 126.91 41.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.413 1.07 . . . . 2.35 109.29 -176.588 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 36.0 m -82.76 118.92 23.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 2.89 108.262 177.08 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 3.6 m -111.04 23.16 14.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 2.29 110.443 176.773 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -171.13 178.68 3.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 1.61 109.297 178.7 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 55.8 tttp -59.07 119.04 6.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.426 1.079 . . . . 4.14 109.301 178.069 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -131.25 64.73 1.58 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 2.18 110.383 -179.532 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 42.9 tt0 -79.93 -22.47 42.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.082 . . . . 4.01 110.304 -171.865 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 30.2 p90 -87.22 -8.48 56.81 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.992 -1.114 . . . . 1.0 107.992 -174.255 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.3 mt -105.12 -7.63 18.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.46 1.1 . . . . 1.84 109.33 179.079 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . 0.421 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 39.8 t0 -70.26 126.57 30.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 2.39 109.245 -177.804 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 96.28 -12.65 66.52 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.43 1.081 . . . . 2.9 110.99 176.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.94 -2.93 28.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 0.725 . . . . 6.02 109.25 -178.105 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 23.3 m170 -146.6 155.92 42.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 4.76 109.578 -176.324 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 93.1 t -92.69 124.4 45.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 2.55 109.36 -175.069 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 55.3 t -105.43 129.64 57.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.439 1.087 . . . . 2.23 109.319 173.881 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 11.8 p90 -156.43 26.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 4.84 110.973 -178.607 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -158.83 135.53 4.27 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.456 1.098 . . . . 1.11 111.0 -177.072 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -117.48 151.7 36.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 0.769 . . . . 6.69 109.304 175.798 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 15.7 t -97.3 95.77 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 2.15 109.334 176.732 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 2.9 tppt? -70.37 -53.04 18.23 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 6.16 109.304 -177.192 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 18.2 tt0 -143.24 138.21 29.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 3.9 110.324 -175.505 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 117.24 4.39 16.07 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.522 1.139 . . . . 1.03 110.981 179.351 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 1.2 mtp -53.4 -34.72 58.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.756 . . . . 2.36 111.01 177.282 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.5 p30 -70.35 -26.3 63.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 4.47 109.317 -176.018 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.6 mm -73.75 -38.87 51.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 2.63 109.243 176.908 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 76.9 t -66.93 -37.57 79.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.409 1.068 . . . . 1.98 109.358 177.631 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -67.36 -33.21 74.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 3.16 110.302 -179.382 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -66.72 -59.5 3.52 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 1.7 109.28 -177.849 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 24.3 ptm -64.05 -21.67 66.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 3.27 110.973 -177.135 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -58.76 -42.1 88.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 2.69 110.308 177.468 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 3.3 ptt-85 -98.3 25.64 6.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 6.62 110.329 -174.363 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -103.8 -15.48 15.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.561 1.163 . . . . 5.14 111.033 172.938 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -93.49 -102.88 1.63 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.12 . . . . 2.21 111.017 178.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 147' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 149' ' ' ASN . 1.4 m 67.62 178.55 0.23 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 0.788 . . . . 4.87 110.052 176.672 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 6.1 tpp180 63.57 -78.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 10.1 110.325 177.285 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 147' ' ' SER . 3.1 p30 -96.3 -17.39 20.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 3.97 109.349 -176.161 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 71.89 26.76 71.94 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.583 1.177 . . . . 3.15 110.987 177.239 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 33.0 ttmt -143.03 63.43 1.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 0.757 . . . . 6.07 109.352 -178.765 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER 48.79 -173.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.14 . . . . 3.94 110.417 -176.461 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 90.6 p -150.11 19.93 0.87 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 3.47 110.013 173.935 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 77.9 mttt -153.86 -101.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 4.91 109.259 -176.083 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 26.8 ttpp -166.79 100.46 0.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 5.73 109.269 -175.348 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 11.0 mm -94.37 128.36 45.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 3.07 109.258 -179.323 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 49.0 p -141.05 137.38 32.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.57 1.169 . . . . 2.41 110.414 -177.664 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 3.4 mm -74.49 126.45 35.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.172 . . . . 3.23 109.278 171.142 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -74.66 -60.73 2.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.595 1.185 . . . . 1.82 109.378 -178.941 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -161.79 160.11 27.87 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.541 1.151 . . . . 3.24 109.327 -175.089 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 57.2 m -134.11 163.86 28.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 2.88 108.288 -179.665 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -178.92 179.4 48.87 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.487 1.117 . . . . 1.54 111.011 176.504 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.6 tt0 -120.49 139.42 52.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 0.783 . . . . 3.21 110.243 -179.068 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 39.6 mt -90.01 79.82 6.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 2.36 109.257 177.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 36.5 tt0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 5.95 110.334 -179.478 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.516 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.422 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.43 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.394 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.417 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.667 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.382 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.414 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.492 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 40.7 t -75.91 137.39 22.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 2.27 109.261 -174.422 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 2.88 109.283 179.24 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 15.4 tpt . . . . . 0 N--CA 1.454 -0.273 0 CA-C-O 120.47 0.176 . . . . 10.12 110.995 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 99.5 t -79.29 91.67 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.53 1.144 . . . . 6.86 109.329 -178.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 89.8 m-20 -127.2 94.2 39.47 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 2.47 109.339 178.596 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 162.43 37.19 Favored 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.638 1.862 . . . . 1.54 111.031 -179.747 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 99.5 m -130.07 139.03 51.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 2.19 110.436 -178.749 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.5 m -121.57 159.59 23.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 2.06 109.242 178.132 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 46.0 p90 -130.86 143.03 50.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.113 . . . . 4.3 110.95 -177.892 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -131.93 135.91 46.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 4.64 110.994 -179.238 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -99.66 140.92 33.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 2.29 109.293 179.262 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 13.5 mm -120.88 130.73 74.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 2.63 109.342 179.198 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.65 121.42 36.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.577 1.173 . . . . 1.86 109.322 179.082 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 48.7 t -106.53 100.2 10.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 2.71 109.291 178.857 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 51.82 85.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 3.98 109.256 -178.023 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.15 40.67 3.5 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.512 1.132 . . . . 1.71 110.963 174.259 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -150.51 107.39 3.12 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.502 0.766 . . . . 3.38 110.304 177.761 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 113.84 3.89 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.488 1.783 . . . . 1.11 111.019 179.154 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -69.57 -42.41 74.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.599 1.187 . . . . 3.28 109.357 -178.795 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 152.25 -174.6 31.17 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.541 1.151 . . . . 1.21 110.952 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 9.2 tpp180 -102.41 142.24 33.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 5.73 110.296 -175.922 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 18.8 t -122.21 131.18 73.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 2.2 109.27 -178.755 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 12.8 m -108.58 135.88 49.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 2.31 110.006 -174.871 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 17.0 m-85 -125.43 121.08 32.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 3.03 110.98 174.789 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -79.48 144.78 33.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 2.9 110.304 174.533 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 31.8 mt -122.14 130.39 53.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 3.04 109.339 -176.16 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 64.0 m-85 -90.56 64.84 5.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 3.94 111.046 178.758 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.34 -16.3 63.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 1.71 109.366 -172.687 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 21.8 t70 -47.6 -54.69 11.13 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 2.66 109.286 -177.206 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -109.13 -4.13 16.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.416 1.072 . . . . 7.87 109.264 -168.086 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -142.26 78.39 16.86 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 2.3 109.288 171.945 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -39.94 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.494 1.786 . . . . 2.45 110.996 -179.786 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 16.0 ptpt -64.39 -35.66 81.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 5.23 109.281 -175.883 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 6.2 m -71.5 -46.82 58.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 2.24 110.386 -179.82 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.36 -38.25 90.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 1.73 109.31 -176.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 39.4 tt0 -66.65 -53.32 35.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 3.54 110.237 -177.684 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.0 m-80 -54.85 -39.1 68.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.437 1.086 . . . . 5.03 109.304 -177.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 44.3 t80 -77.25 -34.11 55.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 4.32 111.018 -179.845 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.62 -41.44 85.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 6.44 110.325 179.129 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.43 -39.7 88.4 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.447 1.092 . . . . 2.48 109.297 177.321 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 96.6 mt -76.0 -14.43 60.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 2.45 109.309 -175.732 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 50.7 m -91.95 -50.37 5.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.401 1.063 . . . . 3.8 109.949 -177.846 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 11.4 t -78.14 -30.6 49.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 3.18 110.45 -175.455 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 83.97 -57.32 5.05 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.539 1.149 . . . . 3.14 110.991 175.094 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 9.4 tp10 -68.54 78.97 0.28 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 0.784 . . . . 7.38 110.292 -177.049 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.4 tptt 165.89 -44.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 5.51 109.299 -169.565 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . 0.657 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -166.42 36.13 0.24 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.541 1.151 . . . . 5.17 110.947 -177.386 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.657 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 30.0 p90 46.44 -169.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 0.782 . . . . 3.57 111.008 174.035 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 138.56 -103.11 0.39 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.464 1.103 . . . . 3.13 111.026 171.229 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 34.0 p90 -49.87 -33.46 17.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 10.9 111.002 -165.684 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 16.2 tppt? -69.79 87.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 4.12 109.286 -175.791 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 110.23 38.79 1.6 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.491 1.12 . . . . 3.46 110.968 176.106 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' SER . . . . . 0.435 ' O ' ' SG ' ' A' ' 52' ' ' CYS . 70.7 m -79.84 -42.42 24.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 0.777 . . . . 6.24 109.965 177.11 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . 0.435 ' SG ' ' O ' ' A' ' 51' ' ' SER . 0.5 OUTLIER 65.81 179.35 0.2 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.511 1.132 . . . . 5.38 108.351 177.749 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 35.1 p90 -77.12 -178.52 5.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 10.72 110.933 -174.164 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -149.16 -69.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 4.12 109.567 179.56 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 2.4 ptt180 178.32 90.88 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.501 1.126 . . . . 5.5 110.278 175.623 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 78.2 mt -74.51 133.28 31.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.502 1.126 . . . . 2.48 109.242 -174.076 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 77.7 mt -120.34 124.76 27.55 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.542 1.152 . . . . 1.9 109.378 175.426 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 136.68 20.73 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.486 1.782 . . . . 0.89 110.985 178.604 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.73 35.28 55.2 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.437 1.086 . . . . 0.73 110.961 177.221 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.436 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 6.8 t80 -155.73 -66.21 0.12 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 0.782 . . . . 3.18 111.043 175.755 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.436 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -177.76 160.14 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 2.04 111.0 -178.108 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 78.6 m -100.48 156.73 17.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.603 1.189 . . . . 2.47 108.291 173.185 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.457 ' HG3' ' CD1' ' A' ' 113' ' ' PHE . 24.7 tt0 -141.25 129.63 22.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 7.75 110.309 -173.074 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -110.59 161.07 12.99 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 3.47 111.006 177.138 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -87.9 -155.62 29.17 Favored Glycine 0 CA--C 1.53 0.995 0 N-CA-C 110.994 -0.842 . . . . 5.66 110.994 -174.241 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -120.7 -168.2 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 0.77 . . . . 5.67 109.219 -177.146 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -147.42 46.54 1.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 6.36 110.971 -171.696 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 1.4 t -170.78 -47.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 5.31 110.421 176.054 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -133.47 -46.08 0.82 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 7.75 110.287 -172.674 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 7.0 p-80 40.09 -121.73 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 5.74 109.569 -174.802 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 4.9 t-20 49.12 31.11 3.28 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.447 1.092 . . . . 6.24 109.25 -163.07 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 60.93 31.37 76.0 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 5.09 111.005 -178.229 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 21.4 m -139.74 -48.59 0.47 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.46 0.741 . . . . 5.04 110.427 -177.265 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -52.34 171.65 0.41 Allowed Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.472 1.107 . . . . 3.29 110.996 -175.271 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 144.49 138.76 3.37 Favored Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.004 -0.838 . . . . 3.19 111.004 177.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 5.5 pttp -156.6 167.77 29.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 0.775 . . . . 7.26 109.237 178.906 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.3 t -138.29 -178.07 5.12 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.509 1.131 . . . . 2.81 109.986 -171.298 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 5.3 pt -86.5 -29.33 5.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 2.69 109.276 -177.159 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -82.85 -8.09 59.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.381 1.051 . . . . 5.6 111.009 -170.833 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 121.03 55.35 0.23 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.471 1.107 . . . . 4.03 111.049 177.53 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 85.5 -24.41 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.756 . . . . 5.76 110.263 167.54 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.0 pttp -167.24 175.88 7.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 6.52 109.268 172.308 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 44.2 p90 -156.35 178.85 9.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 3.6 111.033 171.723 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -69.58 170.81 9.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.427 1.079 . . . . 3.61 110.208 -169.847 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . 0.436 ' O ' ' CB ' ' A' ' 86' ' ' GLU . 48.5 m-20 -90.84 -30.17 17.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 3.72 109.339 176.016 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . 0.436 ' CB ' ' O ' ' A' ' 85' ' ' ASP . 1.1 tp10 80.21 -64.21 0.2 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 4.25 110.326 -177.805 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 178.11 158.21 0.45 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 2.73 109.275 178.847 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 91.6 m-85 -110.95 48.01 0.95 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 4.35 110.979 178.28 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 19.2 mt -56.73 -43.27 79.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.17 . . . . 2.16 109.349 -179.774 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.2 mp -83.4 143.61 30.18 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 4.06 109.325 178.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.9 mtmt -117.22 -169.97 1.76 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 4.05 109.348 -177.301 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 14.2 m80 -101.14 89.97 3.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 3.95 109.584 175.039 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 7.1 p -71.31 -28.35 64.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 1.91 110.389 -174.376 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 166.57 -151.21 19.19 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.482 1.114 . . . . 0.59 111.04 -178.827 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 138.4 23.24 Favored 'Trans proline' 0 C--N 1.359 1.103 0 O-C-N 124.548 1.815 . . . . 0.77 110.985 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 95.93 45.08 2.95 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.524 1.14 . . . . 0.76 111.005 178.394 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.4 mm -122.27 130.59 74.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 0.774 . . . . 1.98 109.295 -178.835 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.19 112.91 24.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.103 . . . . 4.08 109.3 178.325 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 59.9 p -138.91 153.62 48.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 2.63 109.938 -173.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 91.8 mtp -105.9 143.49 33.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 2.56 111.064 175.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . 0.45 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -73.67 -83.51 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 2.59 109.337 -174.329 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 7.7 m-20 81.01 127.35 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 4.6 109.337 173.695 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -98.8 21.28 11.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 2.43 109.295 -170.225 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 172.37 179.7 43.39 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.513 1.133 . . . . 1.57 110.993 178.349 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 135.78 19.5 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.434 1.755 . . . . 1.91 110.966 178.491 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 88.4 m-20 50.65 36.82 14.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 4.66 109.307 -176.409 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 34.7 m -123.62 71.92 1.11 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 3.48 110.39 175.006 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -136.08 146.93 47.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.554 1.159 . . . . 4.82 109.309 -173.431 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 129.66 73.69 0.14 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.516 1.135 . . . . 3.75 111.028 176.225 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 65.7 p -175.65 -86.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 0.752 . . . . 5.29 109.982 174.301 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 95.8 mt-30 -91.41 148.57 22.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 5.94 110.379 -175.329 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 5.8 p90 -141.8 142.11 33.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 5.22 111.009 -178.371 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.457 ' CD1' ' HG3' ' A' ' 63' ' ' GLN . 13.5 m-85 -137.76 120.0 15.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.15 . . . . 8.04 111.002 -167.514 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.9 mt -74.92 123.03 29.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 2.11 109.318 -177.467 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 19.5 t -86.37 121.97 29.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 2.86 108.308 -178.358 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 9.3 m -117.88 46.4 1.77 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 2.24 110.422 -179.088 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.93 169.9 3.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.548 1.155 . . . . 2.46 109.309 176.395 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.4 ttpm? -85.02 77.92 10.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 4.83 109.307 -179.051 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 72.4 p -88.57 88.33 7.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.148 . . . . 2.05 110.374 -178.573 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -82.33 -10.37 59.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 3.2 110.302 -174.312 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.2 p90 -90.14 -4.71 57.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 1.18 108.016 -177.23 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 83.1 mt -105.32 -2.16 24.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 2.07 109.292 175.242 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 53.1 t0 -69.07 122.23 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 2.5 109.328 -177.502 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 97.39 -16.79 60.11 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.518 1.136 . . . . 2.95 110.964 178.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 4.7 tmtt? -95.61 -48.64 5.72 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 0.755 . . . . 7.6 109.331 -178.747 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 2.3 m-70 -88.51 138.15 31.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.521 1.138 . . . . 3.96 109.595 -179.053 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 39.5 t -81.64 115.52 24.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.601 1.188 . . . . 2.38 109.294 -179.268 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 24.7 t -98.14 130.29 47.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 1.76 109.214 177.478 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 6.6 p90 -155.08 26.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 5.08 111.062 -176.104 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.47 -178.81 42.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.557 1.161 . . . . 1.09 111.012 -177.526 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -159.17 139.82 12.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.764 . . . . 3.96 109.287 -176.478 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 19.0 t -84.26 109.13 17.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 2.12 109.292 178.105 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 13.2 ptpt -93.91 -33.81 13.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 4.12 109.294 -176.813 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -149.07 140.47 23.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 3.68 110.298 -170.847 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 95.27 7.86 59.13 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.582 1.177 . . . . 1.15 110.973 168.494 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.0 ppp? -66.37 -17.93 65.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 2.86 111.014 -176.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -75.14 -25.13 58.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 3.46 109.278 -179.195 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.6 mp -72.63 -35.82 51.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 2.57 109.321 174.889 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 55.3 t -65.34 -40.18 87.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 2.23 109.304 175.427 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -68.05 -33.7 75.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 2.99 110.283 179.467 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.98 -50.68 73.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 1.94 109.353 -176.799 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -9.3 58.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 2.73 110.95 -172.547 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -88.1 -29.66 20.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.438 1.086 . . . . 3.16 110.264 179.061 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 65.8 mtt85 -65.16 -28.28 69.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.42 1.075 . . . . 7.33 110.249 179.873 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 39.7 m-85 -84.04 -2.97 57.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 4.07 110.949 -177.84 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -80.73 -158.4 18.78 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.516 1.135 . . . . 2.09 110.986 174.188 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 29.2 t -163.53 174.76 11.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 0.777 . . . . 4.15 109.987 -178.493 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 45.6 ptt85 -68.14 -28.11 67.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.145 . . . . 8.39 110.299 -173.269 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.9 p-10 -68.09 -15.32 63.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 4.06 109.271 179.706 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 86.58 36.89 9.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.508 1.13 . . . . 3.22 111.027 172.593 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 9.5 ttmm -163.93 130.33 3.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 0.714 . . . . 4.4 109.321 177.731 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 3.6 t -75.18 174.71 9.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.439 1.087 . . . . 4.89 110.422 176.729 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 40.3 m -111.56 19.55 18.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 5.03 110.027 -177.92 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 69.7 mttt -126.92 -145.3 0.31 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 5.9 109.31 179.904 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 9.8 ptpp? -131.6 134.15 45.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 6.95 109.276 -178.814 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 8.0 mm -118.67 122.47 69.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 2.37 109.34 179.128 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 38.9 p -136.16 142.72 44.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 2.45 110.327 -177.644 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 49.0 mt -89.09 111.84 23.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 2.73 109.288 174.738 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.74 -57.23 10.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 1.99 109.307 -175.029 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -166.33 162.34 17.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 3.67 109.29 -176.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 4.2 m -144.47 -179.51 6.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 3.86 108.297 176.548 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 171.7 -176.89 44.75 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.461 1.101 . . . . 1.5 110.999 175.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 57.5 tt0 -115.62 142.79 46.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 0.788 . . . . 4.12 110.363 -179.873 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 74.0 mt -84.9 70.51 10.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 2.22 109.295 178.018 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 15.3 pt-20 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 6.54 110.283 179.054 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.521 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.433 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.418 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.41 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.427 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.635 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.385 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.419 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.527 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 39.9 t -79.7 133.32 30.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 2.52 109.273 -172.355 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.416 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 2.33 109.27 178.752 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 24.8 ptt? . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.548 0.213 . . . . 12.97 110.983 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 20.8 m -141.5 -49.59 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 6.11 109.282 -179.582 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 65.2 m-80 -152.17 76.82 6.99 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 2.51 109.339 177.505 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 152.65 40.72 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.791 . . . . 1.77 110.996 -175.076 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 29.5 m -114.78 151.38 33.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 2.08 110.42 -176.48 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 20.6 m -138.65 159.0 31.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 2.39 109.335 178.151 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 20.3 p90 -121.05 159.19 26.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.09 . . . . 3.65 110.997 179.131 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -155.76 118.35 4.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 5.22 111.018 -172.719 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -102.02 138.66 38.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.13 . . . . 4.1 109.28 -177.554 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 15.6 mm -116.63 148.67 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.144 . . . . 2.73 109.323 -179.836 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -143.04 125.5 15.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 2.28 109.315 178.172 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 39.4 t -108.86 103.0 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 2.0 109.285 178.48 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 50.83 82.75 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 2.78 109.249 -178.845 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.67 43.22 5.03 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.56 1.163 . . . . 1.72 111.04 175.294 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.6 tp10 -152.09 103.96 2.8 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.543 0.79 . . . . 3.0 110.284 177.918 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 113.06 3.7 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.401 1.737 . . . . 1.3 111.012 179.82 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -66.27 -42.05 89.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 3.2 109.334 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 160.37 -157.96 29.35 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.538 1.149 . . . . 1.06 111.018 179.767 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -117.22 145.58 43.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 0.764 . . . . 5.64 110.335 -174.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 6.7 t -124.32 150.02 28.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 2.09 109.309 176.01 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 54.6 m -135.31 143.66 46.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 2.33 110.007 179.175 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 69.9 m-85 -131.88 150.8 52.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.451 1.094 . . . . 3.71 111.011 -178.708 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.7 mt-10 -111.63 135.8 51.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 2.84 110.316 177.066 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -99.63 156.34 17.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 3.3 109.276 177.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 70.2 m-85 -111.63 64.54 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 3.11 110.977 178.023 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.17 -31.29 71.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 1.93 109.231 -176.461 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -60.85 -38.16 84.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 2.6 109.333 -177.741 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.73 -35.82 13.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 4.63 109.336 -172.788 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -137.77 76.93 39.96 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 1.94 109.281 -174.602 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 52.49 3.09 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.572 1.827 . . . . 2.95 110.959 175.529 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 30.2 mtmt -149.34 -64.16 0.22 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.513 1.133 . . . . 6.55 109.276 -177.789 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 2.3 m -71.72 -27.47 63.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.595 1.184 . . . . 2.13 110.398 -177.291 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.85 -37.53 62.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.108 . . . . 2.21 109.302 -178.816 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -54.55 -48.25 72.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.412 1.07 . . . . 3.06 110.235 -175.204 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 6.0 t-20 -55.12 -46.24 75.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 3.77 109.374 -176.348 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -67.18 -44.69 79.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 4.6 110.985 -177.804 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 17.7 tpt180 -60.69 -36.48 78.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.086 . . . . 6.1 110.331 179.374 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.87 -54.47 7.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 2.11 109.335 -176.189 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 33.7 mt -66.91 -25.35 66.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 2.92 109.288 -174.309 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 2.9 t -56.04 -38.37 70.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 3.11 110.056 179.579 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 8.8 t -107.32 10.89 29.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 2.98 110.325 -178.159 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . 0.518 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . 84.88 -60.17 4.83 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.439 1.087 . . . . 2.96 110.934 -179.587 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 13.3 tt0 57.21 -80.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.55 0.794 . . . . 8.55 110.273 -178.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.518 ' N ' ' O ' ' A' ' 42' ' ' GLY . 19.1 ttmt -73.24 -9.32 58.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 6.23 109.274 -176.066 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 125.83 -38.82 2.16 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.547 1.154 . . . . 4.2 111.011 177.117 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 22.7 p90 -116.38 179.15 4.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 0.774 . . . . 3.95 111.002 -175.265 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 153.12 -106.24 0.29 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.53 1.144 . . . . 3.16 111.051 -178.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 38.5 p90 -73.05 -19.67 61.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.774 . . . . 11.35 110.972 -175.684 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -73.79 73.47 1.57 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.49 1.119 . . . . 3.39 109.243 -174.425 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 52' ' ' CYS . . . -150.93 64.11 0.39 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.544 1.152 . . . . 3.24 110.998 174.472 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 3.5 p -44.01 96.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.565 0.803 . . . . 6.48 109.95 -168.724 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . 0.448 ' N ' ' O ' ' A' ' 50' ' ' GLY . 0.1 OUTLIER 175.2 -173.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 4.4 108.31 176.576 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 18.3 p90 -153.29 162.56 41.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 8.89 110.971 -178.858 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 17.3 m170 -78.36 -71.98 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 3.8 109.604 176.807 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 7.2 ptt-85 -164.55 153.02 12.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 6.28 110.369 179.49 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 59.9 mt -129.71 132.91 65.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.428 1.08 . . . . 1.69 109.336 -176.814 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 71.6 mt -131.14 128.4 22.18 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 2.03 109.294 177.033 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.87 137.45 22.04 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.452 1.764 . . . . 1.03 111.049 178.06 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.59 39.54 40.92 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.36 1.037 . . . . 0.94 110.975 177.733 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.4 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 1.9 t80 -157.26 -68.78 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 0.781 . . . . 3.19 110.954 176.757 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.4 ' HG3' ' CG ' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -175.91 171.35 2.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 2.23 110.95 -175.756 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 66.7 m -131.63 165.51 23.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.128 . . . . 2.48 108.3 172.122 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -161.37 167.95 24.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 6.96 110.344 -178.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 174.91 137.34 2.46 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.556 1.16 . . . . 2.92 110.991 178.336 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 176.88 -166.42 37.16 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 111.011 -0.836 . . . . 3.11 111.011 -178.733 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.0 t70 64.82 172.76 0.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 0.739 . . . . 5.4 109.266 -178.121 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 20.6 p90 -162.87 34.52 0.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 6.28 110.974 -177.166 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -156.86 -47.77 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.533 1.146 . . . . 5.26 110.397 -179.232 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -139.53 52.88 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 9.92 110.29 178.686 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 1.9 p-80 -45.8 108.64 0.14 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 6.37 109.543 177.196 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 28.3 t-20 -174.95 -47.88 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 7.93 109.324 -179.867 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -166.19 -48.94 0.02 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.59 1.181 . . . . 6.02 110.98 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -154.92 94.31 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 0.739 . . . . 5.85 110.417 178.574 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -109.53 -69.53 0.63 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.511 1.132 . . . . 4.52 111.003 -174.94 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -83.05 -142.85 4.79 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.017 -0.833 . . . . 5.07 111.017 -173.109 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -130.21 168.02 17.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 0.762 . . . . 8.32 109.263 -178.24 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 47.9 t -101.16 -171.64 2.03 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.542 1.152 . . . . 2.68 109.966 -173.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -80.07 -34.96 15.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 3.75 109.339 -178.289 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 72.1 m-85 -84.58 -10.25 57.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.174 . . . . 4.46 111.006 -177.241 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 135.76 -46.62 1.02 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.438 1.086 . . . . 2.9 111.023 178.592 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . 0.404 ' OE1' ' NZ ' ' A' ' 82' ' ' LYS . 40.8 tt0 -165.71 -43.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.557 0.798 . . . . 3.59 110.278 -177.656 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.404 ' NZ ' ' OE1' ' A' ' 81' ' ' GLU . 5.3 ptpp? -155.3 172.81 17.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.596 1.185 . . . . 4.04 109.285 177.592 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 22.4 p90 -161.02 174.8 13.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 3.3 111.006 178.594 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -67.8 173.21 4.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 4.39 110.309 -172.244 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -96.66 -158.01 0.63 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 2.95 109.292 -177.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -142.04 -85.01 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 5.73 110.302 179.531 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 11.5 p30 -167.87 -177.42 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 2.97 109.308 -176.599 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 48.0 m-85 -128.25 41.5 3.48 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.587 1.179 . . . . 3.57 110.986 176.139 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 61.9 mt -61.34 -45.39 98.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.452 1.095 . . . . 2.21 109.323 178.703 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -77.9 133.38 38.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 3.89 109.296 -179.831 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -103.23 -171.3 1.92 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 5.08 109.311 -175.886 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 6.4 m-70 -111.39 86.03 2.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 3.65 109.567 179.206 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.9 p -63.75 -39.43 94.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 2.28 110.422 -177.108 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 161.51 -133.77 3.29 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.497 1.123 . . . . 0.78 110.976 -179.65 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 146.85 32.98 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.545 1.813 . . . . 0.76 110.996 179.644 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 90.65 25.9 24.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.423 1.077 . . . . 0.78 111.04 177.24 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.1 mm -121.72 125.32 73.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 0.75 . . . . 1.9 109.316 -178.515 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 8.2 tt -92.04 117.46 29.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.079 . . . . 3.15 109.264 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 27.2 m -121.13 165.0 15.99 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.405 1.066 . . . . 3.22 109.972 -179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 3.5 ttt -108.0 143.68 36.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 2.65 111.045 -174.902 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -96.52 137.74 35.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 1.68 109.353 175.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 4.0 p-10 -149.68 156.33 41.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 3.96 109.303 -173.778 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -120.2 20.52 12.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 2.03 109.343 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 158.71 178.25 32.55 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.565 1.166 . . . . 1.29 111.0 179.56 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 143.02 28.41 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.473 1.775 . . . . 1.9 111.008 178.483 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 39.8 m-80 52.5 34.27 15.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 4.2 109.276 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 67.4 m -134.84 84.67 2.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 3.51 110.473 -178.935 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -148.96 129.0 13.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 5.75 109.277 176.568 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -90.9 -80.76 1.39 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.491 1.12 . . . . 2.4 110.953 178.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 87.8 p -157.4 34.08 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 0.779 . . . . 3.38 109.982 177.013 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.5 mp0 -98.4 110.13 22.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 5.26 110.286 -176.272 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 19.7 p90 -123.9 154.99 38.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.095 . . . . 3.66 110.989 178.704 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 14.7 p90 -143.44 143.61 31.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 6.8 111.009 179.895 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 10.1 mt -98.24 117.37 43.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 1.89 109.32 -172.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 76.3 m -68.71 118.14 11.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 2.74 108.304 175.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 25.4 m -113.03 22.64 14.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.514 1.134 . . . . 2.18 110.408 178.005 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -170.86 177.82 3.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 1.92 109.287 179.065 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 1.8 tpmt? -59.93 119.54 7.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.414 1.071 . . . . 4.46 109.243 178.178 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.3 p -140.47 67.15 1.37 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.471 1.107 . . . . 2.54 110.429 -178.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -94.39 -2.75 51.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.413 1.071 . . . . 4.31 110.268 -174.103 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 13.1 p90 -89.85 -3.27 58.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 1.11 107.952 179.865 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 92.9 mt -103.94 -5.1 22.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 2.05 109.375 176.171 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 34.1 t0 -70.23 153.76 42.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 2.93 109.286 179.629 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 67.23 15.19 65.15 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.539 1.15 . . . . 2.43 111.065 179.75 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 47.1 mtmt -140.05 -57.96 0.55 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.455 0.738 . . . . 6.93 109.288 -177.12 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.478 ' NE2' ' CN ' ' B' ' 204' ' ' MVA . 1.5 m-70 -88.13 156.33 19.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 3.1 109.586 -179.27 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 43.1 t -95.86 128.46 47.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 1.82 109.278 -177.26 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 4.8 t -107.33 123.45 62.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 1.91 109.342 174.683 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 13.5 p90 -152.23 31.06 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 4.66 111.011 -172.545 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.55 160.14 30.3 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.486 1.116 . . . . 0.81 110.915 178.177 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 8.2 pttt -141.43 163.82 31.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.572 0.807 . . . . 4.82 109.269 177.445 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 45.5 t -93.76 131.39 40.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 1.63 109.302 -178.802 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 3.6 tppt? -89.97 -61.07 1.77 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 4.23 109.284 176.652 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 18.9 tt0 -147.37 146.41 29.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 4.03 110.309 -176.542 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 112.68 15.53 9.36 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.47 1.106 . . . . 1.2 110.967 178.443 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.1 -35.18 66.77 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.501 0.765 . . . . 2.52 111.015 175.691 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.25 -28.72 65.47 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.464 1.103 . . . . 4.85 109.278 -179.471 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 37.3 mm -74.4 -39.94 48.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 2.12 109.295 178.524 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 55.7 t -63.34 -38.17 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 1.97 109.353 175.502 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -62.12 -48.32 80.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.085 . . . . 3.46 110.276 176.475 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.51 -40.66 75.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 2.14 109.3 177.775 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 13.6 ttm -60.21 -51.58 68.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 2.54 111.007 179.758 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -67.66 -32.77 73.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 3.06 110.301 -174.767 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 3.2 mtp85 -64.61 -20.31 66.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.087 . . . . 6.31 110.283 -178.374 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -96.69 8.92 43.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 5.53 111.012 -177.937 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -77.59 -141.76 1.58 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.434 1.083 . . . . 1.92 111.01 177.515 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 4.5 m -153.18 -84.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 0.751 . . . . 3.39 109.997 174.228 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 51.4 ttm-85 -173.62 -53.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 8.47 110.266 -176.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 20.2 p-10 -73.07 -29.38 62.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.583 1.177 . . . . 4.55 109.34 -177.361 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 127.27 63.92 0.14 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.52 1.138 . . . . 2.54 111.008 177.129 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.59 159.61 37.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 0.762 . . . . 8.65 109.254 175.919 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 17.5 p -92.16 155.18 18.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 3.22 110.345 179.091 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 8.5 t -71.37 -16.3 62.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 4.19 109.974 -179.529 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 6.4 mtpm? -138.07 -106.01 0.18 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 5.57 109.294 173.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 17.3 mttp -145.79 166.35 26.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 6.43 109.296 175.519 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 9.2 tt -153.86 141.2 12.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 3.86 109.303 -179.355 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 1.9 p -142.92 142.17 31.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 2.41 110.436 -175.893 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 65.8 mt -74.77 116.41 17.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.474 1.109 . . . . 2.95 109.287 172.035 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -66.74 -65.3 0.7 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 2.11 109.264 177.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -165.68 165.44 18.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 3.99 109.306 -179.311 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 34.0 m -147.12 169.76 18.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 2.87 108.277 177.446 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -178.44 179.79 48.54 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 1.59 110.929 177.523 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -105.09 154.06 20.67 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 0.776 . . . . 4.36 110.294 -173.817 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 36.6 mt -114.1 158.77 20.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.413 1.07 . . . . 2.16 109.376 175.109 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 7.92 110.26 179.698 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.531 ' C ' ' CN ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.406 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.431 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.432 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.631 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.387 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.414 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.528 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 45.3 t -50.48 133.83 10.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.422 1.076 . . . . 2.09 109.34 -173.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.426 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 3.17 109.34 -179.989 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.47 ' O ' ' CG1' ' A' ' 2' ' ' VAL . 27.6 ttt . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.499 0.19 . . . . 10.93 110.992 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.47 ' CG1' ' O ' ' A' ' 1' ' ' MET . 1.7 p 54.22 169.43 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 6.08 109.235 178.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 95.7 m-20 -86.28 113.81 54.21 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 2.72 109.302 175.895 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.25 41.65 Favored 'Trans proline' 0 C--N 1.361 1.217 0 O-C-N 124.437 1.756 . . . . 2.99 110.988 -177.765 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.7 m -132.54 129.28 38.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 2.24 110.418 175.09 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.7 m -119.24 168.27 11.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 2.66 109.28 -174.391 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.8 p90 -145.64 150.5 36.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.112 . . . . 3.36 111.019 177.029 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 61.0 m-85 -142.64 144.78 32.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.577 1.173 . . . . 4.49 111.074 178.742 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -109.95 123.73 50.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 3.53 109.279 178.008 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.8 mp -91.45 137.0 22.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 3.06 109.303 -176.16 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -126.29 121.86 33.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 1.86 109.323 -179.584 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 98.6 t -104.31 95.38 3.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 2.44 109.3 177.609 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 51.21 84.34 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.556 1.16 . . . . 3.05 109.317 179.553 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.07 42.39 16.13 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 1.45 111.023 174.137 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 -154.01 124.63 3.45 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.524 0.779 . . . . 3.16 110.277 177.196 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 115.27 4.24 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.579 1.831 . . . . 1.45 110.996 179.052 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 34.6 tp -80.44 -41.03 25.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 2.88 109.369 -177.804 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 164.55 -166.24 37.8 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.49 1.119 . . . . 1.34 111.039 -179.597 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 33.7 ttp-105 -132.35 142.5 49.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 0.739 . . . . 7.77 110.278 -177.746 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 21.3 t -129.84 152.1 36.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 2.47 109.291 -178.722 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 69.5 m -132.7 148.76 52.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 2.61 109.998 177.618 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 50.9 m-85 -137.67 146.23 43.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.558 1.161 . . . . 3.56 110.979 -179.161 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 18.2 mt-10 -116.11 134.79 54.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 3.9 110.309 178.284 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -104.59 152.39 22.49 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.526 1.141 . . . . 3.91 109.271 -178.673 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 32.0 m-85 -103.75 85.18 2.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 3.45 111.009 178.685 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -73.16 -24.66 60.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.147 . . . . 1.94 109.303 -179.624 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.4 ' OD2' ' NZ ' ' A' ' 28' ' ' LYS . 26.8 t70 -58.41 -43.18 88.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 2.4 109.306 -179.606 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.4 ' NZ ' ' OD2' ' A' ' 27' ' ' ASP . 6.0 mptp? -94.26 -38.71 10.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.55 1.156 . . . . 4.13 109.345 -175.091 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -130.56 85.56 55.73 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 2.73 109.355 -176.403 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -56.42 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.534 1.807 . . . . 2.34 111.003 -171.238 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 10.1 tttm -65.34 -34.16 77.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 5.7 109.316 -170.829 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 39.2 m -74.92 -30.2 61.19 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 1.8 110.347 -177.808 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.52 -31.91 53.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 1.16 . . . . 1.71 109.313 176.873 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.9 tp10 -67.45 -51.55 50.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 3.75 110.298 -178.126 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 79.3 m-20 -55.56 -37.25 67.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 4.66 109.329 -179.145 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 34.5 t80 -72.8 -44.74 61.15 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 5.12 110.938 179.762 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . 0.436 HH22 ' N ' ' A' ' 1' ' ' MET . 15.0 ttp180 -57.87 -39.05 76.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 5.46 110.273 178.497 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -57.55 -41.75 81.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 2.02 109.333 -175.701 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 26.5 mt -52.32 -46.75 66.15 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.426 1.079 . . . . 2.46 109.3 -175.644 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 22.7 t -60.25 -26.48 66.47 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.524 1.14 . . . . 3.32 109.995 -172.893 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 4.9 t -131.68 43.05 3.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 4.51 110.41 179.202 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -89.86 65.63 2.93 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.518 1.136 . . . . 3.25 110.991 -164.876 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -68.52 58.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 0.793 . . . . 6.96 110.26 165.187 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.6 ttpt 174.42 -37.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.565 1.166 . . . . 4.22 109.233 -161.164 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . 0.67 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -153.05 38.18 0.74 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.492 1.12 . . . . 5.06 110.988 -179.543 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.67 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 30.2 p90 47.6 -173.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 0.778 . . . . 5.46 111.023 173.558 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -153.63 -169.12 18.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.485 1.116 . . . . 2.33 111.013 -175.809 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 98.5 m-85 -79.7 61.11 3.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 0.753 . . . . 6.85 110.97 -177.419 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . 0.481 ' NZ ' ' OD2' ' A' ' 160' ' ' ASP . 39.2 tptt -102.39 98.22 8.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 3.51 109.349 -178.85 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.559 ' O ' ' N ' ' A' ' 52' ' ' CYS . . . 103.58 -54.74 0.66 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.605 1.191 . . . . 4.47 110.988 -174.888 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' SER . . . . . 0.434 ' O ' ' CB ' ' A' ' 52' ' ' CYS . 3.6 m 56.03 -79.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 6.8 109.995 -178.253 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . 0.559 ' N ' ' O ' ' A' ' 50' ' ' GLY . 1.6 t 83.1 164.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 4.49 108.346 -178.772 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 36.7 p90 -59.09 170.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.538 1.149 . . . . 10.18 111.048 -178.893 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 22.1 t-160 -159.05 -58.72 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 3.4 109.595 -177.534 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 10.6 ttm-85 -163.98 72.68 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 4.81 110.285 179.55 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 27.8 mt -89.39 127.42 42.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 1.71 109.316 178.913 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.411 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 37.7 mt -136.58 123.53 14.11 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 1.99 109.302 177.655 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . 0.411 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -74.93 120.77 6.23 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.484 1.781 . . . . 1.14 111.072 -178.917 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 91.58 37.97 6.0 Favored Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.431 1.082 . . . . 1.08 111.032 -179.299 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 2.6 t80 -159.66 -65.41 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 0.742 . . . . 3.21 111.0 176.117 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.449 ' HG2' ' N ' ' A' ' 62' ' ' CYS . 0.0 OUTLIER -161.83 166.61 26.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 2.57 110.996 -175.902 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . 0.449 ' N ' ' HG2' ' A' ' 61' ' ' MET . 0.7 OUTLIER -145.27 138.62 26.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 2.92 108.318 173.444 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.603 ' CG ' ' HA ' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -178.15 -154.09 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 7.55 110.294 173.181 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . 0.46 ' H ' ' NE2' ' A' ' 63' ' ' GLN . . . -152.96 -146.5 4.38 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.507 1.129 . . . . 2.58 110.963 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 119.45 -178.0 16.49 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.025 -0.83 . . . . 3.04 111.025 173.533 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 98.9 m-20 51.62 84.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 0.773 . . . . 5.87 109.323 -178.894 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.484 ' O ' ' CD2' ' A' ' 67' ' ' PHE . 16.2 p90 -142.89 83.77 1.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 6.15 110.96 -173.927 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 1.4 t -170.74 -49.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 4.66 110.362 175.049 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 53.9 tpt85 -97.95 -39.14 9.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 8.91 110.324 -176.238 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 23.8 m80 61.84 44.62 8.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 5.24 109.616 178.524 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 63.9 t30 -163.97 68.22 0.18 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.539 1.149 . . . . 7.08 109.242 176.219 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 119.15 -71.85 0.32 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.485 1.116 . . . . 4.98 110.976 -176.293 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.412 ' OG1' ' NZ ' ' A' ' 76' ' ' LYS . 0.0 OUTLIER -167.35 -46.24 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.465 0.744 . . . . 5.61 110.444 174.298 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 80.76 -68.47 3.38 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.501 1.126 . . . . 4.33 110.962 177.447 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -158.77 167.54 34.74 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 111.0 -0.84 . . . . 4.27 111.0 -177.181 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.418 ' N ' ' HA ' ' A' ' 81' ' ' GLU . 25.5 mtmm -158.36 -96.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 0.772 . . . . 10.55 109.297 -174.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 5.2 m -64.12 166.39 7.84 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.495 1.122 . . . . 4.05 109.957 -176.745 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -85.65 -0.38 6.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 4.06 109.285 -177.196 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -94.44 -7.44 41.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.458 1.099 . . . . 5.03 111.043 176.655 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 119.7 55.62 0.25 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.469 1.106 . . . . 3.37 111.014 -177.64 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . 0.418 ' HA ' ' N ' ' A' ' 76' ' ' LYS . 28.6 tt0 80.22 -51.25 0.36 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.541 0.789 . . . . 6.21 110.31 175.695 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 50.3 mttt -134.77 170.29 16.07 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.395 1.06 . . . . 7.52 109.238 -176.915 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 4.3 p90 -167.91 -179.66 4.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 3.43 111.015 174.792 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -60.54 165.47 3.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 3.5 110.27 -174.431 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -96.0 172.17 8.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 3.35 109.261 179.686 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -110.95 -63.89 1.35 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.501 1.126 . . . . 3.57 110.311 179.803 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -177.23 165.76 2.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 2.74 109.282 -179.097 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 74.8 m-85 -116.47 45.37 1.81 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.159 . . . . 3.24 111.046 177.615 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 35.0 mt -66.56 -45.82 87.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.155 . . . . 2.17 109.307 -179.136 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.6 mp -75.91 159.47 30.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 3.61 109.274 -176.716 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 16.0 mmmt -118.94 179.75 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 4.39 109.295 -172.864 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . 0.415 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 8.9 m80 -109.45 88.28 2.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 3.3 109.614 171.307 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 19.8 p -75.33 -17.87 60.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 2.19 110.402 -172.032 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 146.09 -140.97 9.22 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.532 1.145 . . . . 1.13 111.056 179.725 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 159.02 41.69 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.561 1.821 . . . . 1.12 111.026 -178.081 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 83.18 16.59 69.06 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.529 1.143 . . . . 1.23 111.004 178.456 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.4 mm -109.15 131.47 59.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 0.755 . . . . 2.01 109.356 -176.527 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 3.2 tt -93.74 95.35 9.1 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.448 1.092 . . . . 2.79 109.297 178.276 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.6 t -104.04 158.29 16.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.109 . . . . 2.6 110.047 -174.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 7.9 mmm -108.35 134.41 51.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 3.23 111.056 -175.763 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -72.42 150.63 43.19 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.469 1.106 . . . . 1.93 109.326 176.151 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 25.9 t-20 -155.63 136.48 13.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 4.12 109.305 -172.438 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -120.45 23.08 11.03 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.563 1.165 . . . . 2.34 109.286 -173.705 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 134.34 -161.06 24.37 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 1.45 111.012 -177.777 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 125.32 9.24 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.534 1.807 . . . . 1.83 111.019 -178.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 18.8 m-20 63.02 45.75 5.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 3.62 109.399 178.38 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 16.1 p -126.35 4.68 6.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 3.93 110.44 175.836 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . 0.507 ' H ' ' ND2' ' A' ' 108' ' ' ASN . 2.3 p30 -71.28 87.84 0.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 4.82 109.394 -176.284 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -67.47 151.6 52.29 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.484 1.115 . . . . 4.56 110.984 -178.884 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 66.1 m -52.4 -29.73 25.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.785 . . . . 5.26 110.01 177.718 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 95.4 mm-40 -59.8 141.83 54.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 8.4 110.289 177.233 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . 0.526 ' O ' ' CD1' ' A' ' 113' ' ' PHE . 31.1 p90 -128.1 -171.39 2.44 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.585 1.178 . . . . 5.45 110.968 -175.624 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.603 ' HA ' ' CG ' ' A' ' 63' ' ' GLN . 59.0 m-85 -156.41 138.91 14.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.549 1.156 . . . . 6.72 111.094 172.321 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 6.3 mt -88.84 86.93 2.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 2.39 109.319 -177.912 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 17.3 p -60.8 110.34 1.29 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 2.56 108.31 174.816 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 20.5 m -107.89 46.69 0.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 2.65 110.407 -175.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -178.26 172.96 1.48 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.143 . . . . 1.55 109.316 177.34 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 27.6 tttt -61.07 115.89 4.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.116 . . . . 5.99 109.317 -179.896 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.4 p -134.58 83.67 2.05 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.123 . . . . 2.26 110.446 -179.466 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -91.77 -10.83 38.54 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.438 1.086 . . . . 4.2 110.282 -172.416 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 21.4 p90 -92.22 1.65 57.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 1.13 107.999 -177.451 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.3 mt -110.07 -1.73 17.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 1.78 109.304 173.333 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 30.6 t70 -63.49 -51.96 63.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 2.37 109.297 -172.035 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -103.07 56.76 0.59 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.461 1.101 . . . . 2.55 110.963 -178.361 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.8 ttpm? -163.5 -49.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 0.784 . . . . 6.07 109.338 -176.792 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -91.84 161.64 14.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 3.47 109.564 -179.303 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 86.4 t -110.21 139.94 31.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 2.11 109.322 178.014 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . 0.415 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 6.2 t -116.49 134.59 59.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 1.7 109.309 178.245 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 5.6 p90 -151.61 27.56 0.64 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 4.64 111.039 -177.444 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.27 164.36 36.76 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.532 1.145 . . . . 0.91 110.998 -179.911 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 14.2 ttpp -146.13 140.15 26.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.425 0.721 . . . . 3.93 109.361 179.07 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 40.7 t -75.53 128.67 37.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 2.12 109.334 179.878 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 8.2 ttmm -93.91 -68.71 0.79 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 4.08 109.262 177.629 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 41.2 mt-10 -138.56 155.34 48.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 2.62 110.313 -178.703 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 103.66 1.56 46.45 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.472 1.108 . . . . 1.34 110.978 177.072 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 20.3 ptm -68.35 -16.37 63.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 0.735 . . . . 3.03 111.0 -175.895 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.4 p30 -71.83 -25.87 62.15 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.525 1.14 . . . . 3.94 109.269 179.372 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.4 mm -76.66 -34.02 22.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 2.34 109.34 174.245 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 85.5 t -68.04 -40.8 83.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 2.26 109.261 178.217 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 3.7 tp10 -60.03 -42.79 95.17 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 3.94 110.332 176.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.51 -39.78 95.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 2.11 109.304 178.749 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 34.0 ttp -68.02 -29.34 68.32 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.455 1.097 . . . . 2.4 110.996 -179.509 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -73.22 -45.63 55.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 3.02 110.28 177.646 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 9.6 tpt180 -63.4 -26.53 68.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 6.98 110.241 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 3.6 m-30 -79.94 -5.26 55.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 3.94 110.981 -176.913 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -81.21 -144.22 4.08 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 1.83 110.919 179.041 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 17.1 m -146.8 -85.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 3.28 110.048 179.423 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 15.4 ttm-85 -179.29 -44.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.166 . . . . 9.82 110.258 -176.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 10.0 p30 -65.48 -21.14 66.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 4.29 109.272 -178.768 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 129.74 -40.69 1.64 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.459 1.099 . . . . 3.17 111.052 176.679 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 59.1 mtpt -80.35 168.52 18.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 0.741 . . . . 5.43 109.284 179.027 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 1.4 p -105.25 -179.24 3.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 3.2 110.428 179.126 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 42.5 m -99.26 17.75 19.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 4.21 110.019 175.422 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -158.43 -152.79 0.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.439 1.087 . . . . 6.77 109.356 -178.318 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 52.4 mtmt -124.94 101.05 6.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 5.39 109.31 -175.464 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 18.5 mt -104.12 116.4 47.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.571 1.169 . . . . 2.72 109.268 178.892 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 22.6 p -138.44 154.96 48.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 2.43 110.375 -178.737 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 61.8 mt -88.14 127.83 40.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 3.06 109.287 175.58 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -70.1 -53.59 16.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 2.08 109.3 -175.279 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . 0.481 ' OD2' ' NZ ' ' A' ' 49' ' ' LYS . 6.3 m-20 -147.34 172.87 13.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.173 . . . . 3.21 109.265 -174.677 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 6.0 p -146.21 156.32 43.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 3.79 108.232 -179.871 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -170.48 -173.21 37.57 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.431 1.082 . . . . 1.46 111.0 177.392 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.5 tt0 -138.62 140.63 39.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.437 0.728 . . . . 3.07 110.307 -177.037 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 22.5 mt -101.53 59.48 0.87 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 1.118 . . . . 2.05 109.305 -179.479 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 6.76 110.345 -179.605 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.519 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.413 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.435 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.439 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.401 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.678 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.376 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.422 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.488 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 47.6 t -66.14 139.71 20.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 2.18 109.266 -173.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.391 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.09 . . . . 2.61 109.257 178.568 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 80.4 mmm . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.45 0.167 . . . . 12.29 110.998 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 8.9 p -65.75 133.16 31.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 5.09 109.305 -179.482 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 82.2 m-20 -135.97 108.3 9.78 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 2.41 109.359 179.575 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 175.54 11.09 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.54 1.811 . . . . 1.75 110.97 178.694 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 39.1 m -132.87 157.45 45.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 2.29 110.331 -171.593 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 29.2 m -134.23 171.43 17.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 2.03 109.369 169.804 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 23.4 p90 -157.73 141.57 15.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 3.99 111.036 175.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 84.4 m-85 -128.68 138.7 52.29 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 4.76 110.999 176.859 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 10.9 t0 -93.99 123.52 37.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 2.51 109.32 -176.532 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.4 mp -96.06 120.75 45.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.415 1.072 . . . . 2.39 109.289 179.453 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -115.87 123.11 47.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 2.22 109.307 179.194 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 28.8 t -95.53 97.23 6.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.545 1.153 . . . . 2.0 109.322 -179.403 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER 60.22 78.86 0.26 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 2.54 109.275 176.627 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.06 38.26 10.72 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.495 1.122 . . . . 1.52 110.99 176.578 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -148.96 117.71 3.92 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 3.56 110.311 177.505 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 116.39 4.57 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.554 1.818 . . . . 1.05 110.964 -177.092 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 9.2 tp -81.08 -42.2 21.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 3.24 109.326 -177.398 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 153.7 174.72 24.23 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.505 1.128 . . . . 0.97 111.036 177.172 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.0 mtt-85 -107.33 133.59 51.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 0.773 . . . . 6.01 110.287 -178.368 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.401 ' O ' ' CB ' ' A' ' 21' ' ' SER . 56.1 t -89.2 -59.87 2.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 3.41 109.322 -173.49 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.401 ' CB ' ' O ' ' A' ' 20' ' ' VAL . 0.7 OUTLIER 77.55 123.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 2.74 109.947 -178.541 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 24.3 m-85 -127.26 141.32 51.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 3.65 110.958 -177.025 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 31.3 mt-10 -90.16 146.98 23.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 2.5 110.257 176.239 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 22.9 mt -128.46 124.7 36.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.448 1.092 . . . . 3.19 109.366 -177.779 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 76.7 m-85 -80.89 67.72 6.9 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.49 1.119 . . . . 3.42 110.978 178.701 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.5 -26.65 68.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 1.71 109.285 -177.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 30.6 t70 -56.85 -33.38 66.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 2.85 109.297 179.047 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.1 mptt -91.21 -43.27 9.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 4.69 109.275 -178.331 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.522 HG13 ' CE2' ' A' ' 129' ' ' PHE . 17.2 m -139.2 78.2 28.82 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 2.52 109.312 -169.743 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -14.95 20.92 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.484 1.781 . . . . 3.01 110.998 -177.811 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 4.0 mmpt? -84.87 -42.02 15.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 8.15 109.321 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.4 m -71.57 -35.72 70.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 1.76 110.332 -179.192 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -68.87 -32.09 71.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 2.35 109.24 179.333 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 18.3 tt0 -49.59 -40.3 38.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 3.65 110.337 -178.58 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 70.9 m-80 -52.41 -61.75 2.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 3.71 109.319 179.11 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 57.0 m-85 -57.74 -40.91 80.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 5.29 110.96 -177.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 20.1 tpp180 -60.86 -50.65 72.55 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.488 1.117 . . . . 6.35 110.213 -176.122 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -75.58 -36.5 60.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.113 . . . . 2.05 109.242 -171.523 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 62.6 mt -69.93 -25.95 63.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 2.31 109.274 -170.295 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 44.5 t -71.05 -55.85 7.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 4.21 109.921 179.342 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 10.1 t -83.39 -5.24 59.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 2.97 110.362 -173.745 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 68.49 28.23 73.34 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.491 1.12 . . . . 2.69 110.977 177.516 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 35.3 tt0 -52.29 -43.79 64.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 7.58 110.313 -179.41 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.74 -7.34 59.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 5.03 109.257 -171.44 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 121.16 -24.26 7.42 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.454 1.096 . . . . 3.79 111.02 173.087 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.8 p90 -133.59 166.53 22.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.421 0.718 . . . . 3.83 111.015 -175.606 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -170.04 -174.73 38.45 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.447 1.092 . . . . 2.64 111.021 -176.665 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -82.88 62.32 6.4 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.489 0.758 . . . . 6.95 110.973 -178.929 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 3.0 mmtt -124.44 88.13 2.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 4.37 109.283 179.52 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.22 -38.5 0.41 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.469 1.106 . . . . 3.16 110.955 -179.046 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 36.4 t -145.01 158.13 43.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.505 0.768 . . . . 5.91 110.036 178.326 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . 0.49 ' SG ' ' CD2' ' A' ' 53' ' ' PHE . 37.7 t -112.11 -67.89 0.97 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 8.04 108.263 -175.47 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.49 ' CD2' ' SG ' ' A' ' 52' ' ' CYS . 22.8 m-85 -135.92 166.38 23.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 9.53 111.016 -175.916 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 43.9 p-80 -147.65 22.92 1.13 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 1.072 . . . . 4.33 109.589 175.014 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -172.33 104.32 0.17 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 5.42 110.308 -178.159 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 6.9 mt -127.55 128.08 69.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 1.93 109.299 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 92.5 mt -130.22 120.9 19.31 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 1.9 109.292 174.842 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 121.56 6.65 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.49 1.784 . . . . 1.02 110.967 -173.148 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 84.68 36.45 11.83 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.469 1.106 . . . . 0.91 111.034 178.138 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.621 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 5.4 t80 -153.21 -61.01 0.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 0.76 . . . . 3.59 110.947 176.349 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.621 ' HG3' ' CG ' ' A' ' 60' ' ' PHE . 0.1 OUTLIER -175.38 175.87 2.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 3.01 111.0 179.503 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 49.9 t -132.43 124.53 28.81 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.145 . . . . 4.17 108.281 171.305 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -108.61 145.55 34.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 8.03 110.299 -175.049 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -130.82 -164.5 11.27 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.497 1.123 . . . . 3.9 111.075 173.785 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 128.52 101.36 1.04 Allowed Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.002 -0.839 . . . . 4.09 111.002 178.102 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -150.81 107.23 3.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 0.717 . . . . 5.66 109.302 -179.187 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 21.1 m-85 -158.3 108.7 2.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 6.56 110.97 -179.299 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER 78.09 -53.62 0.5 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.447 1.092 . . . . 5.37 110.43 172.766 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 22.0 tpt85 -91.63 61.39 4.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 8.38 110.276 -177.773 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 86.3 m-70 -76.65 76.47 3.32 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 1.153 . . . . 5.87 109.575 -177.674 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 8.0 t30 -170.7 -49.97 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 6.59 109.245 179.86 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -98.76 -80.76 1.55 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.498 1.124 . . . . 5.53 110.983 -179.186 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 35.0 m -143.44 -61.12 0.41 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 0.788 . . . . 5.75 110.478 179.848 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 72.47 -159.99 53.88 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.539 1.149 . . . . 3.83 110.977 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 148.87 -72.58 0.3 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.0 -0.84 . . . . 3.38 111.0 178.216 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 19.7 mmtp 57.45 -175.6 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 0.747 . . . . 5.03 109.305 -177.738 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.4 p -162.66 -174.69 4.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 2.69 110.001 -179.192 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 18.1 pt -102.08 4.15 10.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 2.72 109.235 -179.652 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 49.2 m-85 -119.56 19.65 12.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 4.2 110.976 -175.856 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . 0.422 ' O ' ' HB2' ' A' ' 81' ' ' GLU . . . 102.44 52.27 1.0 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.476 1.11 . . . . 3.7 110.974 176.093 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . 0.422 ' HB2' ' O ' ' A' ' 80' ' ' GLY . 30.6 mt-10 78.43 -49.51 0.46 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.579 0.811 . . . . 3.98 110.259 174.5 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.4 mptt -113.23 -179.1 3.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 5.25 109.328 -179.337 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . 0.46 ' CE2' ' O ' ' A' ' 84' ' ' GLU . 9.1 t80 -162.41 138.11 7.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.521 1.138 . . . . 3.74 110.949 -178.432 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.46 ' O ' ' CE2' ' A' ' 83' ' ' PHE . 39.5 mt-10 -69.74 169.31 13.17 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 3.71 110.338 179.4 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 18.0 m-20 -96.62 141.99 29.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 2.7 109.256 177.474 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.5 tm-20 -82.91 -61.31 1.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 4.27 110.386 -178.089 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 13.2 p30 -172.29 -178.43 2.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 2.67 109.286 179.652 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 68.8 m-85 -132.08 42.07 3.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 3.01 110.984 176.902 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 53.6 mt -61.18 -41.44 89.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.128 . . . . 2.01 109.264 178.459 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 7.0 mp -80.78 167.82 19.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 3.65 109.258 -178.592 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.9 mtpm? -129.92 179.7 5.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.551 1.157 . . . . 4.3 109.296 -174.631 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 1.9 m80 -99.64 86.14 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 4.08 109.594 170.78 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 6.3 p -65.83 -29.02 69.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.563 1.164 . . . . 1.65 110.368 -173.637 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 154.5 -137.57 5.75 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.483 1.114 . . . . 0.51 111.0 179.498 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 151.62 39.37 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.5 1.79 . . . . 0.52 111.018 -177.824 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 79.41 33.6 34.72 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.446 1.091 . . . . 0.76 111.039 177.6 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 4.0 mm -113.29 132.7 61.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 0.743 . . . . 1.67 109.288 -179.594 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.6 tp -98.1 140.36 32.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.451 1.094 . . . . 3.25 109.34 179.331 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' SER . . . . . 0.495 ' OG ' ' N ' ' A' ' 100' ' ' MET . 6.2 t -158.18 -177.89 6.89 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.12 . . . . 3.1 109.962 -173.905 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 100' ' ' MET . . . . . 0.495 ' N ' ' OG ' ' A' ' 99' ' ' SER . 88.6 mtp -134.73 118.3 16.95 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.437 1.086 . . . . 2.47 110.975 -173.129 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -73.5 158.26 35.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.69 109.236 178.677 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -146.45 162.88 37.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 3.49 109.257 -175.016 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -131.21 39.02 3.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 2.39 109.27 -179.17 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 141.05 -176.83 21.37 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.445 1.091 . . . . 1.58 111.019 177.369 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 124.96 9.01 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.496 1.787 . . . . 2.22 110.98 -179.595 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 31.8 m-20 53.78 28.84 8.75 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.42 1.075 . . . . 4.01 109.342 178.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 107' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 108' ' ' ASN . 1.8 m -103.72 -6.46 21.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 3.32 110.436 178.758 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 107' ' ' THR . 1.4 m-20 -40.7 113.56 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 4.6 109.277 -177.093 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -74.21 -86.03 0.26 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.52 1.138 . . . . 2.79 110.985 175.218 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 5.1 m -162.78 -93.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.587 0.816 . . . . 3.41 109.955 174.455 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER 38.09 -158.68 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 6.35 110.262 -172.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 32.4 p90 -164.85 165.18 20.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 4.82 111.103 166.722 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 55.1 t80 -132.97 110.65 10.41 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.519 1.137 . . . . 6.39 111.002 -170.44 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 14.6 mt -96.07 110.34 24.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 2.15 109.257 174.863 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -87.03 126.35 34.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.566 1.166 . . . . 3.46 108.34 -179.533 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.5 m -109.16 28.13 8.82 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 2.33 110.413 178.061 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.37 178.85 2.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 1.87 109.262 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 16.0 tttm -85.8 120.31 27.08 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.476 1.11 . . . . 4.5 109.277 -178.244 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 74.0 p -132.42 89.21 2.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.459 1.099 . . . . 2.11 110.398 176.77 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.5 pm0 -80.54 -12.75 59.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.102 . . . . 3.36 110.284 -173.465 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 10.8 p90 -91.31 1.3 57.21 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.994 -1.113 . . . . 1.28 107.994 -177.404 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 41.1 mt -124.36 24.18 8.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 1.78 109.37 175.323 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -80.63 -53.08 6.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 3.05 109.308 -172.584 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -104.55 61.81 0.39 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.531 1.144 . . . . 2.01 111.033 -172.079 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.7 tppt? -164.06 -51.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 0.741 . . . . 6.12 109.341 -176.644 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 2.2 m-70 -89.24 -1.57 58.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.429 1.081 . . . . 3.87 109.551 -166.336 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . 0.561 ' CG1' ' CE2' ' A' ' 129' ' ' PHE . 92.7 t 64.84 138.55 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 2.18 109.344 177.907 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . 0.55 ' O ' ' CD1' ' A' ' 129' ' ' PHE . 17.9 t -131.83 118.99 40.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 2.03 109.268 175.648 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.561 ' CE2' ' CG1' ' A' ' 127' ' ' VAL . 16.3 m-85 -150.76 34.0 0.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 10.24 110.988 -178.88 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.69 169.36 42.43 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.497 1.123 . . . . 0.86 110.97 176.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 8.5 pttp -155.76 166.33 33.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 3.96 109.318 178.85 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 64.2 t -76.84 144.97 10.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.534 1.146 . . . . 2.27 109.301 176.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . 0.433 ' NZ ' ' OE1' ' A' ' 134' ' ' GLU . 27.4 tptp -80.71 -84.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 4.88 109.331 178.476 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . 0.433 ' OE1' ' NZ ' ' A' ' 133' ' ' LYS . 44.2 mt-10 -148.86 54.34 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 3.88 110.247 -177.015 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -142.04 29.21 2.21 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.535 1.147 . . . . 1.75 110.994 -176.371 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 88.7 mmm -63.32 -23.61 67.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 0.785 . . . . 2.22 110.98 178.461 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 16.6 t-20 -62.15 -39.52 92.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 4.28 109.341 179.56 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.8 mp -75.31 -34.85 31.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 2.84 109.288 -178.333 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 54.0 t -65.29 -39.35 85.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.578 1.174 . . . . 2.16 109.332 177.255 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 14.4 tp10 -74.67 -32.38 62.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 3.46 110.301 -178.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.12 -59.77 4.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.118 . . . . 1.87 109.394 -179.282 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 11.4 ptt? -62.24 -22.06 65.66 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.431 1.082 . . . . 3.42 111.002 -174.463 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -62.98 -39.0 93.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.133 . . . . 3.55 110.35 176.656 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 73.0 mmt-85 -77.7 -25.52 49.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 7.94 110.318 -174.84 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -74.75 -14.69 60.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 3.83 110.954 177.346 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -87.54 -158.04 32.26 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.549 1.156 . . . . 1.62 111.039 174.613 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 99.2 p -159.32 164.33 34.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 0.769 . . . . 3.8 109.971 -179.606 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 4.3 ttt85 -86.04 -14.03 45.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 11.68 110.269 -174.334 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -81.42 -22.31 38.32 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.53 1.144 . . . . 3.85 109.299 -175.578 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 143.97 77.1 0.03 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.473 1.108 . . . . 2.82 110.999 174.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 77.11 167.77 0.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 0.744 . . . . 4.75 109.233 162.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 14.3 t -67.84 -173.65 0.37 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 3.92 110.431 178.424 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 46.2 p -148.69 52.35 0.99 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 5.2 110.022 -174.179 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -138.75 -103.49 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 6.12 109.288 174.436 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 3.0 ptmm? -166.32 70.96 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 5.73 109.344 -178.572 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 14.6 tt -75.27 129.79 36.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.579 1.174 . . . . 4.07 109.274 177.642 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -143.91 162.49 35.99 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.529 1.143 . . . . 3.84 110.345 -176.711 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 12.0 mt -89.31 125.77 42.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 2.15 109.28 176.132 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.33 -48.36 78.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 2.11 109.303 178.726 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -170.52 161.11 7.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 3.67 109.359 176.323 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 56.0 m -92.08 167.73 11.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 3.14 108.263 178.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -148.32 140.92 8.66 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.529 1.143 . . . . 2.93 111.036 -174.383 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 28.0 tt0 -134.64 124.33 25.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 0.776 . . . . 4.03 110.265 -177.518 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 9.0 mt -116.73 87.22 2.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 2.66 109.328 176.653 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.154 . . . . 5.6 110.349 -178.926 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.531 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.429 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.429 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.405 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.678 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.375 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.428 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.488 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 53.2 t -72.76 138.72 20.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 2.13 109.286 -172.584 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.425 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 2.43 109.341 -179.593 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 49.6 ttm . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.484 0.183 . . . . 10.25 111.013 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 14.1 p -155.74 145.67 12.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 5.85 109.286 -179.457 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 76.0 m-20 -51.79 110.31 1.8 Allowed Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.137 . . . . 3.02 109.27 179.767 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 131.27 14.12 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.462 1.77 . . . . 1.81 110.988 -178.579 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.3 m -87.21 163.46 16.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.092 . . . . 2.1 110.432 -171.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 13.7 m -134.53 161.85 39.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.473 1.108 . . . . 2.18 109.352 167.727 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 6.1 p90 -127.37 146.61 50.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 3.77 110.969 -177.111 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -137.67 110.49 7.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 4.55 110.928 175.493 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -85.82 136.91 33.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 2.8 109.287 -174.766 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 10.3 mm -105.5 147.01 11.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.406 1.066 . . . . 2.44 109.305 -175.247 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -140.64 101.74 4.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 2.2 109.252 177.352 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 74.2 t -78.98 95.27 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 2.12 109.352 178.128 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . 0.414 ' OD2' ' NZ ' ' A' ' 155' ' ' LYS . 4.2 m-20 46.52 83.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 2.87 109.27 -178.308 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.0 42.48 15.79 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.512 1.132 . . . . 1.37 110.967 175.659 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.6 tm-20 -154.89 115.34 2.39 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.495 0.762 . . . . 3.67 110.261 178.377 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 105.4 2.08 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.571 1.827 . . . . 1.27 111.007 -177.1 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 45.8 tp -76.86 -43.42 36.12 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.557 1.16 . . . . 3.36 109.299 -179.272 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 175.21 -161.3 30.45 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.458 1.099 . . . . 1.48 110.919 -178.725 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 10.4 ttp85 -152.21 129.88 11.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 0.791 . . . . 5.87 110.295 -174.55 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 10.6 t -108.08 150.5 10.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.145 . . . . 2.03 109.277 -176.21 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 88.8 p -131.73 147.61 52.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 2.23 109.973 -178.692 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 20.0 m-85 -133.3 121.71 22.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 3.69 111.077 179.391 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.9 pt-20 -58.03 -26.38 62.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.508 1.13 . . . . 3.61 110.273 -176.461 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.8 mt 56.17 112.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.499 1.124 . . . . 3.06 109.219 -172.037 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 19.2 m-85 -76.73 74.49 3.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 3.65 110.969 177.043 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.83 -24.67 55.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.589 1.181 . . . . 1.9 109.355 -179.147 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 36.1 t0 -91.93 43.73 1.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 2.72 109.307 -178.433 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.9 mttt -167.04 -50.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 4.48 109.327 178.828 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -136.35 77.72 46.82 Favored Pre-proline 0 C--N 1.324 -0.535 0 O-C-N 124.493 1.12 . . . . 2.07 109.329 177.845 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.94 -37.25 2.15 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 2.56 110.964 -175.318 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.41 -24.14 64.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.093 . . . . 6.25 109.264 -173.863 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 17.6 m -88.93 -43.98 10.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 2.16 110.38 177.203 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.11 -35.09 72.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 1.97 109.306 -179.427 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -51.2 -39.76 57.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 3.16 110.256 -178.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 28.2 t-20 -51.16 -49.6 60.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 1.164 . . . . 4.19 109.251 -178.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 7.5 t80 -74.86 -42.86 57.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 5.07 111.02 -177.768 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 16.4 tpt180 -54.43 -43.44 71.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 5.85 110.296 -176.04 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -77.12 -43.01 35.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.502 1.126 . . . . 1.94 109.361 -173.254 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 90.9 mt -71.65 -19.19 62.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.428 1.08 . . . . 2.26 109.286 -173.148 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 39.1 m -55.52 -54.9 38.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 3.21 110.021 179.349 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 12.2 t -98.3 -11.63 22.37 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.434 1.084 . . . . 3.83 110.408 179.578 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 80.64 22.38 62.15 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.498 1.124 . . . . 2.94 111.035 173.415 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.32 78.52 0.25 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.561 0.801 . . . . 7.43 110.298 176.69 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.5 mmtt -177.57 -41.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.598 1.186 . . . . 4.91 109.298 -173.687 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 154.59 -32.08 0.69 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.524 1.14 . . . . 4.08 111.009 -177.253 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 14.2 p90 -149.73 171.78 16.16 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.516 0.774 . . . . 4.71 111.057 176.647 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -172.52 -170.2 36.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.531 1.144 . . . . 3.06 111.013 -177.146 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 5.5 m-85 -89.96 67.48 7.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 0.755 . . . . 7.84 111.046 -177.353 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.71 44.14 2.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 4.06 109.325 177.074 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -177.69 48.43 0.1 OUTLIER Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.501 1.126 . . . . 3.25 111.002 -178.447 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 55.0 p -154.86 165.81 35.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.422 0.719 . . . . 4.32 109.984 178.698 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . 0.615 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 6.3 p -142.44 123.24 14.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.09 . . . . 5.47 108.271 -176.566 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.615 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 38.2 p90 42.08 -172.15 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.488 1.117 . . . . 9.61 110.912 -177.179 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 13.7 t60 -167.58 -58.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 4.64 109.651 179.151 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 35.8 ttt85 -170.75 116.38 0.47 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.568 1.168 . . . . 5.82 110.328 174.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 4.8 mt -127.47 112.15 27.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.58 1.175 . . . . 3.0 109.26 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 48.8 mt -104.67 131.98 21.34 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 2.11 109.355 178.336 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 106.26 2.23 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.458 1.767 . . . . 1.25 111.007 178.639 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 95.75 44.9 3.03 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.557 1.161 . . . . 1.25 111.002 175.036 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.419 ' CD2' HD12 ' B' ' 202' ' ' MLE . 7.2 t80 -158.96 -63.33 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.763 . . . . 3.23 111.054 173.596 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.408 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -161.64 160.03 28.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 2.33 110.993 177.009 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 80.6 m -141.5 142.01 33.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 4.13 108.271 -173.125 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.51 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 27.5 tp60 -170.72 -133.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.095 . . . . 8.87 110.297 176.733 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 137.75 158.76 7.95 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.521 1.138 . . . . 3.61 110.946 -174.778 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 84.7 138.16 4.02 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 4.87 111.027 -178.853 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 18.5 p-10 176.96 103.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 0.777 . . . . 5.47 109.342 -174.909 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 69.3 t80 -71.86 78.83 0.88 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 6.75 111.026 171.172 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' THR . . . . . 0.501 ' O ' ' C ' ' A' ' 69' ' ' ARG . 0.2 OUTLIER -98.95 26.96 5.31 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 7.59 110.392 -169.024 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.642 ' O ' ' N ' ' A' ' 71' ' ' ASN . 17.5 tpt180 33.66 77.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 11.49 110.321 173.741 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 71.6 m80 -53.82 80.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 7.11 109.572 -172.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.642 ' N ' ' O ' ' A' ' 69' ' ' ARG . 11.0 t30 -175.38 -48.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 11.09 109.378 179.791 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -148.85 54.45 0.51 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.489 1.118 . . . . 9.1 110.923 -176.093 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 3.1 m 79.86 -53.89 0.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 0.726 . . . . 5.05 110.355 169.511 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 69.27 -136.81 28.72 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.419 1.074 . . . . 4.12 111.057 174.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 75.43 -71.42 1.81 Allowed Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.043 -0.823 . . . . 2.82 111.043 -179.353 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 60.73 -172.74 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 0.759 . . . . 6.51 109.279 174.298 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.5 p -141.31 177.68 7.94 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.138 . . . . 3.27 110.005 176.102 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 7.4 pt -79.48 -16.73 13.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 3.99 109.33 -179.617 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 94.1 m-85 -97.95 -8.34 28.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 4.13 110.99 179.158 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 149.17 -106.48 0.33 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.496 1.123 . . . . 2.27 111.003 -178.047 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -108.7 -32.6 7.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 0.76 . . . . 3.57 110.293 175.13 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.2 ptmt -151.9 173.09 15.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 7.01 109.288 -177.687 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 36.4 p90 -160.98 166.72 27.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.582 1.176 . . . . 3.68 111.045 174.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 4.9 pm0 -66.03 178.38 1.14 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 3.25 110.359 -173.584 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 17.6 t0 -99.13 173.88 6.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 3.27 109.294 178.501 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -107.61 -72.76 0.71 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 4.48 110.278 176.199 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -178.67 163.92 1.53 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 2.93 109.244 177.659 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 52.0 m-85 -102.62 47.9 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 3.71 110.984 178.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 47.3 mt -64.11 -27.46 42.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 2.19 109.314 176.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -81.13 170.61 15.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 3.36 109.225 179.472 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -138.78 179.5 6.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 4.33 109.315 177.856 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . 0.566 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 8.3 m170 -113.98 86.45 2.41 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.451 1.094 . . . . 3.68 109.685 178.295 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -70.34 -32.54 70.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 1.91 110.388 -172.356 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 158.55 -143.38 9.26 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.575 1.172 . . . . 0.56 110.92 -177.727 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.87 27.2 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.523 1.802 . . . . 0.8 110.947 179.349 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.94 43.05 3.94 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.51 1.131 . . . . 1.11 111.013 -173.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.6 mm -134.89 114.49 17.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 0.78 . . . . 1.88 109.289 -176.654 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 14.6 tp -82.22 88.26 6.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.574 1.171 . . . . 2.83 109.282 178.733 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' SER . . . . . 0.476 ' OG ' ' N ' ' A' ' 100' ' ' MET . 21.4 t -86.02 -173.82 4.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 2.49 110.008 -178.616 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 100' ' ' MET . . . . . 0.476 ' N ' ' OG ' ' A' ' 99' ' ' SER . 0.9 OUTLIER -141.45 137.62 32.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.419 1.074 . . . . 2.82 111.016 -170.881 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -98.96 140.85 32.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.539 1.149 . . . . 1.71 109.324 -179.456 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 22.8 p-10 -149.07 133.23 17.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.115 . . . . 3.88 109.316 -177.422 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -87.46 50.57 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 2.32 109.329 -179.823 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 115.68 -176.86 16.81 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 1.33 111.021 178.016 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 136.98 20.98 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.512 1.796 . . . . 2.2 111.046 -179.367 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 5.5 m120 57.33 30.36 18.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 4.6 109.26 179.816 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 99.0 m -128.88 79.87 1.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 3.31 110.409 177.434 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 71.6 m-80 -113.64 176.12 5.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.148 . . . . 4.71 109.253 -175.881 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -170.76 -79.26 0.05 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.463 1.102 . . . . 2.1 110.971 177.061 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 110' ' ' SER . . . . . 0.517 ' O ' ' C ' ' A' ' 111' ' ' GLN . 88.1 p -161.72 -105.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 0.736 . . . . 3.52 110.008 171.468 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.517 ' C ' ' O ' ' A' ' 110' ' ' SER . 72.0 mt-30 29.47 73.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 5.05 110.29 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . 0.453 ' O ' ' HG2' ' A' ' 63' ' ' GLN . 21.8 p90 -92.2 -178.99 5.12 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.529 1.143 . . . . 3.81 111.007 -179.389 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.51 ' HA ' ' HB2' ' A' ' 63' ' ' GLN . 95.6 m-85 -158.89 165.37 34.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 6.51 110.968 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 5.0 mt -109.73 121.58 62.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 2.76 109.259 168.44 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 61.1 m -79.61 83.18 5.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.155 . . . . 2.45 108.351 178.169 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 91.8 m -78.6 58.33 2.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 2.95 110.525 178.617 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . 172.62 174.3 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 1.87 109.262 179.088 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . 0.416 ' NZ ' ' OE1' ' A' ' 120' ' ' GLU . 0.0 OUTLIER -85.61 80.18 9.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 4.47 109.286 -178.179 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 39.2 p -87.5 95.74 10.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 1.76 110.37 177.168 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . 0.416 ' OE1' ' NZ ' ' A' ' 118' ' ' LYS . 30.3 tt0 -86.8 -24.42 25.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 3.48 110.286 -171.279 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 40.4 p90 -88.72 -1.68 58.2 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.939 -1.134 . . . . 1.08 107.939 -170.48 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 64.0 mt -104.94 -11.09 16.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 2.02 109.32 176.6 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . 0.566 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 13.6 t70 -60.74 -52.03 66.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 2.28 109.328 -171.25 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -98.23 57.02 1.05 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.54 1.15 . . . . 2.45 110.965 -175.333 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -166.66 -52.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 0.747 . . . . 6.12 109.239 -179.299 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 85.1 m-70 -96.63 168.69 10.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.6 1.187 . . . . 3.61 109.614 -172.058 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 12.4 t -109.2 143.56 19.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 2.0 109.302 -170.386 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 5.0 t -122.81 132.15 71.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 1.94 109.322 172.019 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 52.7 p90 -140.45 17.46 2.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.143 . . . . 4.75 110.91 -172.638 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -166.88 163.55 37.15 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.439 1.087 . . . . 0.86 110.945 -179.25 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 16.9 ttmm -143.01 142.17 31.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 0.781 . . . . 5.47 109.302 175.24 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 42.6 t -74.74 118.29 20.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 1.83 109.322 -175.622 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . 0.401 ' NZ ' ' OE1' ' A' ' 134' ' ' GLU . 0.8 OUTLIER -80.36 -60.56 2.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 5.38 109.297 177.584 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . 0.401 ' OE1' ' NZ ' ' A' ' 133' ' ' LYS . 24.6 mt-10 -134.11 157.9 44.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.388 1.055 . . . . 2.98 110.278 176.138 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 108.18 2.47 33.64 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.56 1.162 . . . . 1.17 110.994 178.037 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.45 -39.08 60.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 0.766 . . . . 2.37 110.934 178.028 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 15.6 p-10 -66.19 -34.71 78.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 3.47 109.333 -178.437 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 51.6 mm -69.11 -40.29 80.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 2.39 109.266 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 75.0 t -67.94 -39.84 82.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 2.07 109.313 179.258 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -64.24 -36.76 85.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 4.63 110.334 -178.649 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -71.58 -41.89 68.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 2.91 109.308 178.425 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 29.7 ttp -60.0 -30.48 69.17 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 2.93 111.004 -179.502 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -59.83 -38.2 81.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.158 . . . . 4.74 110.289 -174.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.81 23.34 9.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 7.24 110.29 -171.647 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -128.02 22.12 6.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 5.0 111.008 167.232 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -118.27 -165.32 13.35 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.5 1.125 . . . . 1.67 110.99 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 12.8 t -176.77 171.61 2.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 0.743 . . . . 3.91 109.986 -175.225 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 34.1 ptt-85 -81.23 -7.38 59.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 7.97 110.269 -176.146 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 44.7 p-10 -72.58 -11.33 60.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 3.84 109.262 -176.549 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 84.66 29.31 29.87 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.512 1.133 . . . . 3.5 110.945 178.594 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -144.0 162.0 37.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.54 0.788 . . . . 4.36 109.278 175.84 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 152' ' ' THR . . . . . 0.562 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.1 OUTLIER -151.23 142.41 23.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.464 1.102 . . . . 5.07 110.462 -175.189 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 153' ' ' SER . . . . . 0.562 ' C ' ' O ' ' A' ' 152' ' ' THR . 92.8 p 27.16 57.42 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 7.15 109.997 178.121 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.05 -83.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.493 1.12 . . . . 5.09 109.251 179.188 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . 0.414 ' NZ ' ' OD2' ' A' ' 13' ' ' ASP . 7.8 mtmp? -141.63 105.11 4.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 5.25 109.24 -172.476 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 5.4 mt -86.66 108.48 17.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.15 . . . . 2.8 109.282 170.864 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -104.77 156.56 17.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 2.95 110.375 -176.812 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 43.2 mt -94.5 118.78 41.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 3.04 109.334 179.599 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -67.05 -58.88 4.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 1.99 109.339 177.085 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 -178.35 158.08 1.1 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.471 1.107 . . . . 3.02 109.28 176.543 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -142.58 178.78 7.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 3.69 108.335 177.514 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 137.24 76.28 0.07 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 3.01 110.993 167.051 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.8 tt0 72.42 144.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 0.785 . . . . 3.99 110.271 155.852 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 9.1 mt -111.96 113.77 26.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.583 1.177 . . . . 2.49 109.311 169.147 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 6.37 110.271 -179.416 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.554 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.439 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.392 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.415 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.663 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.377 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.405 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.526 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 71.5 t -49.23 135.58 6.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.432 1.083 . . . . 1.92 109.33 -171.034 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.408 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 2.44 109.229 -178.043 . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.467 0.175 . . . . 9.21 111.035 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 15.8 t 53.95 64.59 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 4.67 109.242 -179.797 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 15.8 m120 -73.5 125.39 90.67 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.421 1.076 . . . . 3.43 109.297 178.772 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 148.97 35.93 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.421 1.748 . . . . 2.01 110.983 174.907 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.3 m -127.5 129.61 47.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 1.96 110.358 179.522 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.5 m -103.17 156.23 5.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 3.12 109.293 -177.679 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 13.8 t80 -116.14 148.95 39.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 5.07 111.021 -168.126 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 47.5 m-85 -156.45 153.63 29.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 4.37 111.0 176.533 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.3 t70 -138.94 135.43 34.38 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.509 1.131 . . . . 2.26 109.271 177.426 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.403 ' CD1' ' N ' ' A' ' 10' ' ' ILE . 1.9 mp -103.67 143.22 15.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.155 . . . . 2.18 109.294 -178.345 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -128.81 122.49 30.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.567 1.167 . . . . 2.07 109.254 176.606 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 53.5 t -103.34 97.37 5.51 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.575 1.172 . . . . 2.6 109.323 178.334 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 51.64 84.19 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 2.5 109.286 178.821 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 48.13 39.72 20.13 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.487 1.117 . . . . 1.47 110.944 173.538 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -151.26 121.71 3.69 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.476 0.751 . . . . 2.7 110.313 176.62 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 116.26 4.53 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.445 1.761 . . . . 1.25 110.986 179.673 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.59 -44.29 74.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 3.26 109.289 -178.769 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 145.39 -161.4 28.18 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.533 1.146 . . . . 1.37 111.01 177.468 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.448 ' NH2' ' OG ' ' A' ' 21' ' ' SER . 3.1 ttt-85 -84.88 142.51 29.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.53 0.783 . . . . 11.25 110.297 -170.344 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 76.1 t -137.5 141.57 39.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 2.66 109.292 166.443 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.448 ' OG ' ' NH2' ' A' ' 19' ' ' ARG . 86.7 p -148.03 150.05 33.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.488 1.118 . . . . 2.85 110.059 179.125 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 16.5 m-85 -130.44 133.19 46.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.17 . . . . 3.62 110.948 177.91 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -93.19 128.07 39.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 4.38 110.233 177.942 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 45.8 mt -101.09 157.11 17.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 3.06 109.332 -171.953 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 16.3 m-85 -105.74 65.48 0.71 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 4.15 111.035 175.775 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -60.33 -29.85 69.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 1.81 109.308 -177.575 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.3 t70 -61.94 -41.79 98.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.467 1.104 . . . . 2.03 109.334 -178.114 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -87.24 -42.58 12.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 4.37 109.319 -174.104 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -136.37 92.25 15.7 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.118 . . . . 1.96 109.264 -175.627 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -172.94 1.4 Allowed 'Trans proline' 0 C--N 1.361 1.224 0 O-C-N 124.468 1.773 . . . . 3.4 110.937 164.368 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 7.0 ttmt 73.44 -67.32 0.27 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 5.64 109.309 177.7 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 87.5 m -66.69 -53.83 29.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 2.56 110.442 179.047 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.46 -37.85 79.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.095 . . . . 2.18 109.272 178.396 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -63.48 -47.19 82.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.15 . . . . 4.12 110.312 -178.632 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -56.22 -47.05 79.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 4.32 109.296 178.663 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -62.16 -42.91 99.72 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.466 1.104 . . . . 4.65 110.997 -177.731 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 3.6 tmm_? -63.56 -39.42 94.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 4.77 110.311 177.721 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -68.04 -36.13 79.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 1.93 109.271 -175.503 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 34.5 mt -70.52 -35.61 73.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 2.3 109.332 177.499 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 73.8 m -66.48 -48.8 68.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 3.39 110.043 -177.087 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 6.0 t -85.54 -17.73 35.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 2.88 110.404 -177.775 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 73.37 27.57 67.63 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.478 1.111 . . . . 2.42 110.96 170.376 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . 0.429 ' CG ' ' O ' ' A' ' 43' ' ' GLU . 11.2 pt-20 -78.13 108.91 11.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 0.752 . . . . 7.92 110.319 175.554 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.419 ' HB3' ' O ' ' A' ' 43' ' ' GLU . 10.4 ttpt 82.94 -48.71 0.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.08 . . . . 4.27 109.31 171.828 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . 0.658 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -107.73 34.39 5.68 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.449 1.093 . . . . 4.93 110.946 -168.73 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.658 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 38.5 p90 46.7 -174.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 0.755 . . . . 4.01 111.001 174.331 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -151.7 176.99 29.85 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.514 1.134 . . . . 2.62 110.96 -178.574 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 18.4 m-85 -104.98 71.67 0.97 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 8.57 111.004 -174.75 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 10.0 ttmm -97.07 97.06 8.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 3.56 109.285 178.428 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 117.2 -5.03 17.96 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.508 1.13 . . . . 3.72 110.991 178.874 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 35.6 t -61.09 157.74 15.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 5.19 110.01 178.71 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 8.5 m -119.85 149.86 41.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.433 1.083 . . . . 4.47 108.288 -176.652 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 59.0 m-85 -78.81 114.86 18.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.584 1.177 . . . . 8.71 110.959 176.086 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 46.0 p-80 -83.44 -10.06 58.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.098 . . . . 4.36 109.612 -164.462 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 9.4 tpp180 -157.67 126.89 5.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 5.16 110.297 -179.42 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 19.3 mt -135.75 129.69 48.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 2.08 109.291 176.333 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 28.1 mt -127.54 125.56 23.86 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.582 1.176 . . . . 2.56 109.273 176.873 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 116.66 4.65 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.445 1.761 . . . . 0.92 110.964 179.757 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 87.98 42.59 5.93 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.542 1.152 . . . . 0.78 110.957 176.955 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -165.55 -64.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 0.767 . . . . 3.73 110.953 178.082 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.451 ' C ' ' SD ' ' A' ' 61' ' ' MET . 3.9 tmm? -155.28 144.6 21.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 2.21 110.928 -167.453 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . 0.565 ' O ' ' HB2' ' A' ' 63' ' ' GLN . 0.1 OUTLIER -149.76 98.17 2.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 2.56 108.234 -179.901 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.565 ' HB2' ' O ' ' A' ' 62' ' ' CYS . 1.5 tp60 178.68 -154.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.461 1.1 . . . . 9.44 110.311 152.02 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 144.37 156.14 6.71 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.494 1.121 . . . . 3.29 111.016 -172.134 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -168.24 95.93 0.12 Allowed Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.953 -0.859 . . . . 3.0 110.953 -176.096 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 33.0 m-20 -108.49 169.08 8.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 0.727 . . . . 5.34 109.308 172.647 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 3.1 t80 -154.08 -45.56 0.09 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 5.99 110.974 -171.069 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -108.15 -12.4 15.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 5.22 110.383 -171.808 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 9.3 tpp180 -163.37 72.35 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 7.79 110.306 -177.315 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 96.5 m-70 -39.09 105.65 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.451 1.095 . . . . 4.75 109.631 173.936 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 8.2 t30 179.9 -46.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 7.63 109.317 -178.562 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 136.48 53.56 0.06 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.478 1.111 . . . . 5.99 111.04 177.29 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.2 t -179.4 -40.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.422 0.719 . . . . 4.21 110.397 -176.553 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . 0.503 ' O ' ' C ' ' A' ' 75' ' ' GLY . . . -42.57 -56.39 4.23 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 2.89 110.983 -175.142 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . 0.503 ' C ' ' O ' ' A' ' 74' ' ' GLY . . . -31.34 121.43 0.15 Allowed Glycine 0 CA--C 1.529 0.932 0 N-CA-C 111.027 -0.829 . . . . 2.85 111.027 -175.245 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 17.7 mmtp -86.79 176.74 7.57 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.414 0.714 . . . . 5.34 109.316 177.838 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 77' ' ' SER . . . . . 0.407 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 40.5 t -103.03 -173.08 2.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 2.26 110.02 -177.563 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . 0.407 ' N ' ' OG ' ' A' ' 77' ' ' SER . 0.2 OUTLIER -92.19 -29.53 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 4.1 109.248 -177.679 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 42.5 m-85 -95.11 -9.9 32.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 4.65 110.994 -179.591 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 169.1 -129.73 1.92 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.505 1.128 . . . . 2.99 111.018 179.638 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.3 tt0 -93.35 -43.63 8.69 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 0.77 . . . . 3.25 110.318 173.151 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.4 mttp -134.48 175.86 9.14 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 5.97 109.303 176.095 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 10.8 p90 -167.44 159.08 12.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 4.97 111.0 176.416 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -57.06 160.95 3.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 3.46 110.362 -172.277 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -83.49 -173.75 4.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 3.62 109.228 177.484 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 7.0 mm-40 -109.53 -79.33 0.58 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.557 1.161 . . . . 3.3 110.274 178.325 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.7 p30 178.57 170.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 2.67 109.277 -175.949 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 28.3 m-85 -109.92 42.22 1.56 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.085 . . . . 3.79 111.009 178.752 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 76.6 mt -62.75 -33.24 58.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 2.31 109.299 178.309 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -84.38 176.22 8.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 3.4 109.294 -179.19 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 61.4 pttt -142.51 177.06 8.54 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.435 1.084 . . . . 6.41 109.283 176.554 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . 0.591 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 10.1 m170 -108.2 101.38 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 3.76 109.646 179.887 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 11.6 p -78.74 -39.86 35.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 1.85 110.366 -177.484 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 170.09 -145.88 9.51 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.493 1.121 . . . . 0.63 110.991 -176.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 164.16 33.88 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.51 1.795 . . . . 0.63 110.987 -179.866 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 72.72 32.0 61.96 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.482 1.114 . . . . 0.98 111.018 -179.049 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.0 mm -124.08 133.93 67.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.553 0.796 . . . . 2.3 109.306 -177.202 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -95.38 102.2 13.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 4.32 109.245 -170.36 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 67.3 m -114.66 166.94 11.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 3.58 110.0 -175.922 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -112.41 178.54 4.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 2.52 110.969 -179.521 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -139.38 139.98 37.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 2.03 109.26 173.121 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -148.33 145.35 28.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 3.5 109.294 -175.895 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -97.49 17.47 17.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 1.94 109.372 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 152.56 179.04 27.81 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.504 1.127 . . . . 1.39 110.99 179.733 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 136.69 20.76 Favored 'Trans proline' 0 C--N 1.362 1.24 0 O-C-N 124.513 1.796 . . . . 2.02 110.988 178.45 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 60.48 26.93 16.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.543 1.152 . . . . 6.53 109.327 178.541 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.1 m -118.48 -1.35 11.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 3.44 110.403 176.815 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 4.6 p-10 -76.35 145.92 39.14 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.532 1.145 . . . . 4.74 109.257 -177.314 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -135.24 -73.27 0.07 OUTLIER Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.457 1.098 . . . . 2.31 111.01 178.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 110' ' ' SER . . . . . 0.438 ' OG ' ' N ' ' A' ' 111' ' ' GLN . 98.9 p -142.91 -107.89 0.13 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 0.764 . . . . 3.86 109.963 175.192 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.715 ' O ' ' CG ' ' A' ' 112' ' ' PHE . 27.2 mm-40 68.23 -70.61 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 5.14 110.299 177.719 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . 0.715 ' CG ' ' O ' ' A' ' 111' ' ' GLN . 18.1 p90 44.51 176.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 4.67 111.012 -176.545 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.522 ' CG ' ' O ' ' A' ' 112' ' ' PHE . 11.4 m-85 173.53 119.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 6.75 110.979 -157.048 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 15.3 mt -94.29 104.93 16.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 2.32 109.293 -172.964 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 24.3 p -61.01 116.63 4.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 2.81 108.352 176.336 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -93.62 14.4 19.07 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.447 1.092 . . . . 2.3 110.438 178.803 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -162.14 171.47 17.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 2.13 109.306 178.695 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 50.4 tttp -68.72 124.55 23.96 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.453 1.096 . . . . 4.55 109.301 -178.711 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 2.0 p -126.53 97.12 4.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 2.02 110.393 -179.826 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -92.25 -16.65 25.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 4.51 110.38 -169.915 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 35.1 p90 -98.53 2.07 47.18 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.962 -1.125 . . . . 1.76 107.962 -174.549 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 44.5 mt -116.32 1.79 13.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 1.84 109.322 177.83 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . 0.591 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 12.9 t70 -59.19 -57.63 12.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 2.8 109.276 -171.083 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -93.63 64.65 1.82 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.57 1.169 . . . . 2.08 111.004 -171.596 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -175.02 -49.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 0.752 . . . . 7.23 109.28 -177.236 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.423 ' CE1' ' CN ' ' B' ' 204' ' ' MVA . 0.3 OUTLIER -77.88 -21.62 51.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 3.73 109.583 -166.241 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 3.6 t 64.81 131.62 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.506 1.129 . . . . 2.26 109.269 178.045 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . 0.4 ' CG2' ' NE2' ' A' ' 92' ' ' HIS . 4.1 t -120.98 135.67 60.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 1.78 109.302 177.784 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 34.4 p90 -146.94 26.36 1.11 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 4.59 111.0 -173.519 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 171.16 -178.74 43.4 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.505 1.128 . . . . 1.0 111.0 177.119 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -153.86 161.74 41.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 0.762 . . . . 4.35 109.276 178.458 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 21.6 t -89.9 139.69 17.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.444 1.09 . . . . 1.84 109.337 -174.69 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 31.3 ttpt -135.72 98.61 3.96 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.478 1.111 . . . . 3.83 109.318 -179.32 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 25.6 mt-10 63.45 100.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 2.73 110.335 178.946 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 152.9 -22.47 0.8 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.49 1.119 . . . . 1.24 111.042 -172.353 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 72.0 mmm -47.83 -35.24 9.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.566 0.803 . . . . 2.67 110.979 178.54 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.7 t30 -62.27 -41.31 98.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 3.92 109.254 -178.773 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 28.7 mm -69.96 -35.85 66.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 3.01 109.263 -179.133 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 61.4 t -67.42 -37.88 79.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.419 1.074 . . . . 2.46 109.306 177.569 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 10.6 tp10 -68.45 -36.67 79.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.424 1.077 . . . . 3.81 110.272 -178.538 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.75 -45.36 89.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.092 . . . . 2.3 109.31 -175.924 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 10.6 ptt? -83.45 -14.78 51.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 2.87 110.977 -177.182 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -73.72 -40.02 63.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 2.57 110.266 176.691 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -76.99 -4.87 46.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 8.88 110.274 -174.601 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -99.28 2.9 45.94 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.427 1.079 . . . . 3.91 111.022 178.773 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -93.67 -155.17 31.65 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.445 1.091 . . . . 1.5 110.942 -179.841 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 96.2 p -142.72 -79.08 0.23 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 0.753 . . . . 4.99 109.999 -179.252 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 8.5 ptt85 -175.34 -56.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 8.23 110.255 170.43 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 4.9 p-10 -104.36 9.83 35.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 5.79 109.263 -174.321 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . 0.513 ' O ' ' CB ' ' A' ' 151' ' ' LYS . . . -116.53 -47.91 0.48 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.553 1.158 . . . . 4.24 110.994 -164.564 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . 0.513 ' CB ' ' O ' ' A' ' 150' ' ' GLY . 0.0 OUTLIER 85.55 126.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.563 0.802 . . . . 5.41 109.336 -171.834 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 30.4 p 46.78 -166.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 3.54 110.399 173.821 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 71.9 p -155.51 22.56 0.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.17 . . . . 3.74 110.047 169.803 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 33.2 mttm -155.34 -97.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 5.02 109.298 -175.154 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 39.6 ttpt -164.02 87.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 5.62 109.31 -176.443 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 12.5 mt -108.96 116.06 51.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 2.86 109.35 -179.196 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 30.3 p -132.93 165.35 24.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 2.45 110.41 -177.244 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 86.6 mt -81.56 131.95 32.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.501 1.126 . . . . 2.38 109.269 176.242 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -83.3 -50.03 8.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 2.02 109.313 -176.484 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -157.7 168.84 26.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 3.8 109.348 -177.49 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 33.9 m -137.69 173.44 11.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.562 1.164 . . . . 2.64 108.246 -178.703 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 168.13 -166.42 39.46 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.541 1.151 . . . . 1.52 110.949 177.259 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 43.7 tt0 -137.58 128.48 27.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 0.762 . . . . 4.47 110.354 177.452 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 10.8 mt -90.31 61.77 5.16 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.621 1.2 . . . . 2.71 109.25 177.768 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 21.4 tt0 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.577 1.173 . . . . 6.23 110.311 -177.291 . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.519 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.427 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.42 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.402 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.407 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.64 ' HA ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.393 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.432 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.509 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 67.1 t -50.31 136.14 8.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.442 1.088 . . . . 2.09 109.314 -171.573 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 2.46 109.437 -179.424 . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 16.0 ptm . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.526 0.203 . . . . 12.05 110.999 . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 93.2 t -129.88 142.26 44.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.506 1.129 . . . . 5.37 109.289 -179.905 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 30.8 m120 -138.75 148.77 59.69 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 3.85 109.289 -179.516 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 147.68 34.49 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.468 1.772 . . . . 1.73 110.978 177.62 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 37.5 m -118.78 148.72 42.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 2.15 110.447 -176.147 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 24.9 m -127.92 164.57 29.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 2.52 109.31 -179.511 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 40.2 p90 -128.52 150.58 50.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 3.44 111.004 -178.732 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -138.67 116.85 11.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.426 1.079 . . . . 4.81 110.988 -179.04 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -94.33 127.5 40.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 2.11 109.272 -178.494 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 21.8 mm -109.41 143.44 19.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 2.53 109.295 -176.173 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -134.82 120.66 19.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 2.01 109.308 173.521 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 67.1 t -92.0 91.6 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 2.78 109.298 -179.364 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 51.13 88.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 3.87 109.35 -177.371 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.26 45.24 8.03 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.473 1.108 . . . . 1.76 111.038 177.127 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -153.74 97.92 2.67 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.502 0.766 . . . . 5.03 110.278 178.214 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 112.24 3.51 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.435 1.755 . . . . 1.43 110.956 -178.603 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -72.11 -45.87 58.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.432 1.082 . . . . 2.9 109.255 179.023 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 160.63 -174.35 37.29 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.558 1.161 . . . . 0.82 111.032 178.805 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -104.77 128.13 52.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 0.794 . . . . 5.94 110.287 -176.212 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 21.5 t -100.62 155.38 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.589 1.181 . . . . 2.11 109.296 -178.179 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 22.7 m -123.87 139.16 54.24 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.581 1.176 . . . . 1.96 110.048 176.089 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 -133.58 131.45 39.7 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 3.68 111.044 -178.456 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.416 ' OE1' ' NZ ' ' A' ' 131' ' ' LYS . 33.3 mt-10 -91.19 152.41 20.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 2.15 110.25 175.676 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -139.76 106.69 5.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 3.81 109.326 -178.563 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 55.9 m-85 -69.21 82.02 0.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.58 1.175 . . . . 3.71 111.027 -174.745 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -84.55 50.69 1.94 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 2.09 109.296 177.744 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -113.14 -50.74 2.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 2.96 109.361 -179.584 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.7 ptpp? -115.26 -7.88 12.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.133 . . . . 4.24 109.32 -175.489 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.496 HG12 ' CE1' ' A' ' 129' ' ' PHE . 4.8 m -138.0 64.77 42.6 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 2.08 109.301 -178.705 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -40.71 0.81 Allowed 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.479 1.778 . . . . 2.46 111.041 -174.147 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 36.7 mmtm -56.04 -53.37 57.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 6.19 109.327 -174.917 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 32.9 m -69.31 -43.98 72.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 2.64 110.415 -177.525 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.81 -55.23 32.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.417 1.073 . . . . 1.72 109.303 -174.535 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.1 tt0 -66.56 -51.01 61.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 3.83 110.304 -175.161 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 9.5 t30 -46.69 -46.62 20.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 3.09 109.274 -178.195 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -80.43 -41.14 25.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.087 . . . . 9.44 110.986 -174.36 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 34.5 ttm105 -58.0 -28.79 64.74 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.566 1.167 . . . . 6.74 110.245 -179.179 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -58.69 -27.89 65.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 2.28 109.216 -176.383 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.454 HD21 ' CE2' ' A' ' 46' ' ' PHE . 18.6 mt -56.2 -35.94 67.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 2.9 109.314 -177.082 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 22.8 t -70.08 -35.94 74.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 3.61 109.978 -177.33 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 7.9 t -113.97 42.01 2.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 3.01 110.347 -176.03 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -79.78 58.63 4.5 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.475 1.11 . . . . 3.37 111.06 -172.937 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 62.8 mm-40 -92.99 80.17 4.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 0.739 . . . . 8.38 110.266 168.914 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 15.6 ptmt -167.06 -41.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 5.55 109.295 -169.011 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 173.75 -40.05 0.14 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.647 1.217 . . . . 4.43 111.001 178.77 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.582 ' CD1' ' C ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -112.56 -164.89 0.95 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 0.764 . . . . 6.71 111.003 -178.003 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.573 ' N ' ' CG ' ' A' ' 46' ' ' PHE . . . 119.9 145.54 7.51 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.535 1.147 . . . . 2.83 110.979 -178.5 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 12.1 m-85 -51.77 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 0.742 . . . . 6.61 110.998 -179.209 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 2.7 ttmt 43.06 76.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 6.17 109.286 179.902 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.438 ' O ' ' C ' ' A' ' 51' ' ' SER . . . 116.24 -44.55 1.44 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.467 1.105 . . . . 4.04 111.032 -178.277 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 51' ' ' SER . . . . . 0.438 ' C ' ' O ' ' A' ' 50' ' ' GLY . 38.1 t 34.65 -143.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.765 . . . . 5.54 110.038 -176.019 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 52' ' ' CYS . . . . . 0.45 ' O ' ' HB2' ' A' ' 53' ' ' PHE . 3.8 p 168.86 -34.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 5.18 108.358 177.819 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.45 ' HB2' ' O ' ' A' ' 52' ' ' CYS . 5.9 m-85 67.26 161.02 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.542 1.151 . . . . 8.82 111.004 -176.551 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 2.4 m170 -90.78 -66.25 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 3.61 109.646 -167.063 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.54 151.45 35.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 5.81 110.296 -173.781 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 28.9 mt -129.24 147.97 33.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 2.46 109.332 -178.766 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . 0.413 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 3.7 mt -133.78 140.06 35.42 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 2.42 109.284 172.732 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -75.04 106.96 2.37 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.528 1.804 . . . . 1.21 110.956 -179.906 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 90.26 46.44 4.11 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.522 1.139 . . . . 1.19 111.004 174.12 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 60' ' ' PHE . . . . . 0.41 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.5 t80 -152.3 -65.91 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 0.789 . . . . 3.6 110.994 173.927 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.41 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.93 168.77 6.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 2.15 111.009 -172.909 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 94.5 m -123.45 101.94 7.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 2.53 108.284 171.578 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 54.1 tp60 -88.69 123.38 33.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.424 1.078 . . . . 6.02 110.296 -175.061 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -159.2 158.66 29.71 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.483 1.114 . . . . 3.28 111.015 179.663 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 138.61 82.47 0.09 OUTLIER Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.95 -0.86 . . . . 3.81 110.95 176.308 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 28.5 t0 -166.65 129.6 1.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 0.76 . . . . 5.41 109.298 178.754 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.511 ' CG ' ' O ' ' A' ' 67' ' ' PHE . 36.4 t80 -131.7 19.21 4.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.464 1.103 . . . . 6.68 110.973 -167.733 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 15.3 p -144.51 -88.56 0.11 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 5.06 110.401 178.185 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 8.6 mtt85 -68.65 -25.77 64.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.148 . . . . 9.46 110.256 -168.469 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 6.3 m-70 55.91 49.87 15.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.458 1.099 . . . . 4.12 109.55 -176.663 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 51.5 p-10 -124.64 14.58 8.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 7.86 109.24 -176.202 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 105.46 -11.16 46.89 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.485 1.115 . . . . 5.29 110.973 177.862 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.458 ' OG1' ' N ' ' A' ' 74' ' ' GLY . 58.2 p -134.36 -80.4 0.45 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 0.768 . . . . 4.31 110.412 178.941 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . 0.458 ' N ' ' OG1' ' A' ' 73' ' ' THR . . . 47.21 80.67 0.05 OUTLIER Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.51 1.131 . . . . 3.43 111.054 169.269 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 84.95 168.28 44.4 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 111.011 -0.836 . . . . 4.51 111.011 172.936 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.427 ' N ' ' HA ' ' A' ' 81' ' ' GLU . 0.0 OUTLIER -118.19 -68.88 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 0.719 . . . . 10.85 109.32 173.27 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 77' ' ' SER . . . . . 0.448 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 37.8 t -177.71 -128.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.446 1.091 . . . . 6.0 110.019 -170.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 78' ' ' ILE . . . . . 0.448 ' N ' ' OG ' ' A' ' 77' ' ' SER . 1.2 pt -90.12 -9.63 10.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 3.66 109.297 -169.505 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 12.8 m-85 -124.66 16.77 8.79 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 4.81 110.983 -168.519 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 128.7 -133.17 7.53 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.548 1.155 . . . . 3.08 111.007 167.18 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 81' ' ' GLU . . . . . 0.427 ' HA ' ' N ' ' A' ' 76' ' ' LYS . 26.0 tt0 -128.1 0.86 5.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 0.768 . . . . 4.57 110.291 -175.088 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.14 166.12 1.52 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 5.37 109.326 176.831 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -172.03 175.51 3.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 3.78 111.06 177.626 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -71.04 169.31 15.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 1.182 . . . . 3.08 110.349 -177.465 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -101.28 163.63 12.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 2.96 109.306 177.589 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 22.4 mt-10 -92.19 -45.44 8.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.425 1.078 . . . . 3.9 110.307 -173.645 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 6.0 p30 172.09 178.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 2.53 109.296 -175.255 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 70.4 m-85 -128.55 45.27 2.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 3.28 110.951 175.067 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 49.4 mt -67.85 -30.08 47.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 2.37 109.294 -176.302 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -80.59 176.95 9.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 3.78 109.33 -176.621 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 15.0 mtpp -141.73 -178.63 5.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 3.8 109.337 -178.297 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 92' ' ' HIS . . . . . 0.433 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 6.1 m-70 -111.11 94.17 4.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.378 1.049 . . . . 3.84 109.596 177.776 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -66.79 -44.5 81.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 2.12 110.385 -177.162 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 165.64 -133.04 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.599 1.187 . . . . 0.63 111.038 -179.103 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 128.6 11.61 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.549 1.815 . . . . 0.76 111.03 179.607 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 102.35 36.65 3.52 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.12 . . . . 0.87 111.015 173.779 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.1 tp -121.75 132.0 71.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.573 0.807 . . . . 3.46 109.264 176.044 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.2 tt -92.09 100.14 12.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 3.16 109.251 -179.679 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 30.0 t -105.47 168.76 8.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 3.05 109.99 -176.482 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 91.0 mmm -105.1 140.41 38.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 2.87 111.008 -179.3 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 101' ' ' ALA . . . . . 0.657 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -94.63 -140.82 0.24 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 2.23 109.286 -177.583 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 102' ' ' ASN . . . . . 0.657 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 8.6 t-20 104.3 163.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 7.53 109.29 167.929 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -124.23 22.49 8.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 3.61 109.309 -165.704 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . -177.72 170.8 43.3 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.498 1.124 . . . . 1.65 111.004 178.212 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 142.21 27.53 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.563 1.823 . . . . 1.86 111.0 176.976 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 26.5 m-20 51.09 37.52 18.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 3.78 109.348 172.834 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.9 m -127.17 1.13 6.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 3.01 110.374 -173.87 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 108' ' ' ASN . . . . . 0.463 ' HA ' ' ND2' ' A' ' 102' ' ' ASN . 35.9 t-20 -86.45 141.9 28.79 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.535 1.147 . . . . 6.07 109.293 -172.697 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 109' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 110' ' ' SER . . . -164.48 114.55 0.6 Allowed Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.502 1.127 . . . . 3.52 110.977 172.554 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 110' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 109' ' ' GLY . 1.5 t 81.21 -54.28 0.29 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 4.02 109.944 176.702 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -53.24 99.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 5.11 110.299 -177.867 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 16.0 p90 -100.02 175.74 5.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 5.67 111.034 177.454 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.471 ' CD1' ' C ' ' A' ' 113' ' ' PHE . 0.3 OUTLIER -153.52 101.62 2.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.425 1.078 . . . . 7.57 111.029 -177.397 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 17.0 mt -90.06 141.01 14.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 2.69 109.351 179.931 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 115' ' ' CYS . . . . . 0.465 ' SG ' ' CZ ' ' A' ' 113' ' ' PHE . 35.0 m -98.28 135.97 39.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 2.36 108.304 179.557 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 74.6 p -116.19 15.47 15.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 3.49 110.427 175.368 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.33 173.64 3.49 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.129 . . . . 2.46 109.264 -174.545 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 7.9 tptp -61.68 114.01 3.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.13 . . . . 4.49 109.315 -177.375 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.2 p -133.33 54.93 1.92 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 2.74 110.399 179.754 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 7.4 pt-20 -89.99 6.49 41.97 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 3.81 110.241 -172.088 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 8.5 p90 -87.21 -12.23 47.43 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.53 1.144 . . . . 2.06 107.968 173.058 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 70.5 mt -98.27 -7.04 29.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 2.07 109.292 176.21 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 123' ' ' ASP . . . . . 0.433 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 10.8 t70 -67.22 129.24 39.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 3.05 109.297 -177.273 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 93.69 -14.33 65.53 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.513 1.133 . . . . 2.33 111.004 178.316 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.56 -0.51 18.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 0.763 . . . . 8.16 109.327 -179.305 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 81.3 m-70 -146.35 159.0 43.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 3.89 109.663 -176.635 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 127' ' ' VAL . . . . . 0.546 HG12 ' CE2' ' A' ' 129' ' ' PHE . 5.8 t -96.67 153.78 3.69 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.552 0 O-C-N 124.503 1.127 . . . . 2.02 109.334 -176.836 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 22.1 t -137.28 92.72 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 1.69 109.308 175.949 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.546 ' CE2' HG12 ' A' ' 127' ' ' VAL . 20.1 m-30 -114.02 46.3 1.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 9.76 110.994 174.221 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -175.1 171.25 44.42 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.54 1.15 . . . . 1.21 110.953 175.912 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 131' ' ' LYS . . . . . 0.416 ' NZ ' ' OE1' ' A' ' 23' ' ' GLU . 28.7 tttm -156.92 150.64 24.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.602 0.825 . . . . 3.46 109.263 -177.493 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 34.2 t -90.71 142.04 13.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.155 . . . . 1.88 109.307 178.813 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 59.9 tttp -138.87 88.52 2.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 4.91 109.327 178.587 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 68.71 151.11 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 2.8 110.309 -179.89 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 89.83 4.36 72.63 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.478 1.111 . . . . 1.28 111.027 -179.903 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 26.8 ptm -71.28 -17.82 62.45 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.517 0.775 . . . . 3.1 111.029 -179.385 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.1 p-10 -72.47 -22.92 60.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 3.37 109.323 -179.137 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.8 mp -75.51 -34.86 30.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 2.4 109.32 173.919 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 92.7 t -69.3 -36.37 72.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 2.71 109.255 176.163 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -71.07 -32.56 69.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 3.56 110.297 178.553 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -57.79 -45.29 86.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 2.15 109.341 175.448 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 57.1 mtp -58.48 -43.03 88.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.158 . . . . 2.88 110.934 177.521 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -58.58 -44.72 89.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 2.73 110.339 177.028 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.77 -38.22 69.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 7.27 110.326 -176.439 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 32.1 m-85 -82.83 -18.9 38.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 4.18 111.04 -178.611 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -66.76 171.33 30.72 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.529 1.143 . . . . 1.41 111.035 -177.474 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 98.6 p -126.42 162.22 26.08 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.492 0.76 . . . . 4.58 109.999 179.624 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 49.6 ptt85 -66.86 -21.25 66.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 8.55 110.247 -172.435 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -107.87 -56.19 2.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.57 1.169 . . . . 4.91 109.274 -171.049 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . -150.27 74.9 0.26 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.517 1.135 . . . . 3.47 111.016 -163.174 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 1.2 ptpp? 61.81 -179.52 0.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 0.742 . . . . 5.12 109.4 156.211 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 18.4 p -65.72 168.65 7.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.474 1.109 . . . . 3.22 110.391 -174.698 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 28.3 m -93.99 39.25 1.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.636 1.21 . . . . 4.32 109.909 177.56 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.15 -103.7 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 5.03 109.354 177.405 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 2.8 ttpp -167.85 165.5 13.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.132 . . . . 6.87 109.322 176.129 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 9.0 mm -122.73 140.67 45.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 3.12 109.317 174.949 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 16.5 p -144.46 134.51 24.04 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.43 1.081 . . . . 2.43 110.432 176.6 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 28.1 mt -72.38 142.35 15.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 2.76 109.296 169.23 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -90.55 -51.74 5.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 2.12 109.326 176.953 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 6.0 p-10 -170.06 159.69 7.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 3.81 109.333 179.162 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 64.1 m -141.88 165.3 27.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 2.57 108.318 -179.473 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 177.61 -167.97 39.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.458 1.099 . . . . 1.53 111.018 178.031 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 33.0 tt0 -116.48 138.02 51.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 0.748 . . . . 3.83 110.291 -177.252 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 33.8 mt -79.43 73.58 6.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 2.81 109.286 179.043 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 5.05 110.27 -179.472 . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' B' B ' 201' ' ' DAL . . . . . 0.513 ' C ' ' CN ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 202' ' ' MLE . . . . . 1.402 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 203' ' ' MLE . . . . . 1.429 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 204' ' ' MVA . . . . . 1.429 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 205' ' ' BMT . . . . . 1.412 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 206' ' ' ABA . . . . . 0.671 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 207' ' ' SAR . . . . . 1.387 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 208' ' ' MLE . . . . . 1.405 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 209' ' ' VAL . . . . . 0.486 ' HA ' ' CN ' ' B' ' 210' ' ' MLE . 48.1 t -72.63 137.27 23.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 3.18 109.316 -173.959 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 210' ' ' MLE . . . . . 1.432 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 3.4 109.269 179.258 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 62.9 m-80 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.311 -0.626 . . . . 2.51 109.311 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 166.77 28.51 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.451 1.764 . . . . 1.46 110.996 176.347 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.9 m -129.04 147.81 50.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 1.7 110.405 178.277 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 9.6 t -140.35 155.28 23.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 2.42 109.309 -175.675 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 11.9 p90 -162.33 169.89 19.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 2.87 111.039 177.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.559 ' CE1' HD11 ' A' ' 10' ' ' ILE . 49.5 p90 -160.6 156.72 26.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 4.78 110.984 171.419 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.429 ' C ' HD12 ' A' ' 10' ' ' ILE . 23.6 t70 -101.21 146.39 27.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 2.51 109.276 -171.538 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.571 HD12 ' N ' ' A' ' 10' ' ' ILE . 3.4 mp -110.01 136.85 44.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 1.18 109.297 -179.402 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.722 ' HB2' ' HB2' ' A' ' 159' ' ' ALA . . . -118.04 122.13 42.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 1.02 109.252 -179.178 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 77.8 t -93.87 94.04 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.6 109.251 174.073 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 49.92 83.7 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 2.85 109.302 179.398 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 49.42 42.13 33.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.475 1.109 . . . . 1.48 111.018 174.439 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -156.73 125.66 3.03 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.506 0.768 . . . . 2.97 110.308 176.917 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 116.52 4.6 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.454 1.765 . . . . 1.02 111.008 -178.747 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 44.0 tp -80.07 -45.38 18.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 1.9 109.342 -179.634 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 162.03 176.43 34.1 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.484 1.115 . . . . 0.84 110.982 -179.137 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -102.4 146.94 27.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 4.79 110.316 -177.255 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 31.6 t -127.15 125.18 65.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 2.37 109.311 174.018 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 87.5 p -114.9 164.56 13.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 1.75 110.008 -176.495 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 20.6 m-85 -147.42 141.82 26.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 2.12 110.955 -177.117 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -106.08 125.88 51.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 3.8 110.28 175.239 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 25.9 mt -99.23 148.5 24.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.551 1.157 . . . . 2.24 109.3 -174.265 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.0 m-85 -95.24 61.84 2.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 2.12 110.989 177.884 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.71 -23.25 66.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 1.13 109.328 179.41 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.0 t70 -58.25 -39.27 78.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 2.21 109.314 177.77 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.9 mptp? -91.17 -34.97 14.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 3.61 109.309 -174.399 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.1 m -136.07 71.01 62.72 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 1.44 109.296 -176.032 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 62.03 5.74 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.507 1.793 . . . . 3.62 110.998 177.809 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp -161.87 -53.96 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 4.57 109.325 -177.787 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.544 ' HG1' ' HZ ' ' A' ' 83' ' ' PHE . 30.2 m -87.07 -14.12 42.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.427 1.079 . . . . 1.47 110.411 -173.805 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -69.07 -35.68 76.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.91 109.277 174.47 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -64.58 -38.38 90.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 3.06 110.28 -178.362 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 10.8 t-20 -52.38 -47.92 65.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 3.79 109.256 178.272 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' PHE . . . . . 0.458 ' CE2' ' CZ ' ' A' ' 112' ' ' PHE . 20.1 t80 -65.09 -43.24 92.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.107 . . . . 3.63 110.989 178.811 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.97 -41.0 77.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 5.02 110.286 -177.537 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -75.72 -26.25 57.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 1.75 109.328 -173.715 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.414 ' HA ' HD22 ' A' ' 39' ' ' LEU . 0.1 OUTLIER -77.51 -13.88 59.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 2.44 109.276 -171.693 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 36.1 t -74.48 -70.02 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 3.0 109.966 174.948 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 t -50.62 -29.77 11.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 4.39 110.439 175.07 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' GLY . . . . . 0.439 ' HA2' ' O ' ' A' ' 46' ' ' PHE . . . 63.09 37.77 95.47 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.49 1.119 . . . . 4.62 110.987 168.294 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -82.86 -169.17 2.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 0.779 . . . . 7.9 110.322 161.758 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.4 mtpp 69.14 9.19 7.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 4.91 109.278 177.378 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 88.91 32.01 11.52 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.142 . . . . 5.94 110.984 169.557 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.439 ' O ' ' HA2' ' A' ' 42' ' ' GLY . 1.9 p90 179.75 171.54 1.05 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 0.768 . . . . 4.29 110.992 173.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 155.0 -165.41 32.18 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.508 1.13 . . . . 4.03 110.976 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' TYR . . . . . 0.502 ' CZ ' ' CZ ' ' A' ' 112' ' ' PHE . 1.0 OUTLIER -92.82 -2.62 55.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 0.755 . . . . 7.78 110.975 -175.001 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 49' ' ' LYS . . . . . 0.46 ' NZ ' ' OD1' ' A' ' 160' ' ' ASP . 0.3 OUTLIER -83.79 55.53 3.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 2.88 109.309 179.772 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -114.53 -0.24 23.36 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 2.67 111.017 174.553 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.4 p 44.62 73.1 0.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 0.789 . . . . 5.99 110.017 179.401 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 35.7 t -171.7 151.06 2.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 4.04 108.279 179.339 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -126.04 150.07 48.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 6.93 110.974 173.433 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 7.0 m170 -79.13 -66.39 0.87 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 3.45 109.554 179.162 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 18.7 ptt180 -166.72 156.39 11.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 4.91 110.256 -175.43 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 44.9 mt -136.04 116.06 17.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 1.37 109.327 179.036 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.405 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 58.3 mt -104.22 128.27 27.45 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.83 109.308 175.939 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' PRO . . . . . 0.405 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -74.99 109.99 3.03 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.451 1.764 . . . . 0.95 111.019 -178.205 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 93.05 46.27 3.38 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.55 1.156 . . . . 0.73 111.041 176.614 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.489 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 2.5 t80 -156.9 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 0.758 . . . . 2.07 110.991 174.828 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.489 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -157.88 166.19 33.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 1.54 110.999 -174.233 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 44.4 t -154.17 130.31 10.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 2.24 108.31 -179.103 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 63' ' ' GLN . . . . . 0.562 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 8.9 tp60 -172.22 -145.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 7.3 110.319 171.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 130.81 160.1 9.84 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.45 1.094 . . . . 2.96 110.947 -177.673 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 111.44 -166.75 12.29 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.008 -0.837 . . . . 2.8 111.008 177.863 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 7.6 t0 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.504 0.767 . . . . 7.38 109.302 175.52 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.054 -0.35 . . . . 2.41 110.054 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 5.4 pt -77.04 -7.41 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 2.38 109.314 -177.265 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 43.6 m-85 -113.3 10.28 18.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.15 . . . . 2.91 110.996 177.027 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 121.06 177.31 15.61 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.475 1.109 . . . . 2.96 111.01 -176.621 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.3 pt-20 -74.97 -5.15 42.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 0.761 . . . . 4.06 110.293 -178.407 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.69 170.62 15.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 6.68 109.317 169.211 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 83' ' ' PHE . . . . . 0.544 ' HZ ' ' HG1' ' A' ' 32' ' ' THR . 1.6 t80 -166.22 141.13 4.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 3.58 110.986 -175.748 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 27.6 mt-10 -66.17 173.96 2.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 3.88 110.296 -175.53 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -98.31 -178.05 3.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 3.48 109.299 177.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -117.44 -66.78 1.05 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 4.29 110.282 -178.068 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 10.9 p30 -177.65 -177.14 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 2.7 109.304 -174.916 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 67.2 m-85 -136.16 43.97 2.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 1.91 111.025 175.381 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 40.2 mt -61.49 -37.6 78.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 1.4 109.289 175.384 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -82.87 162.42 21.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 2.44 109.298 178.722 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -136.84 -178.1 5.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 5.37 109.344 -176.216 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 10.4 m-70 -105.74 99.0 8.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 2.32 109.635 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 17.1 p -77.36 -21.43 53.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 1.14 110.412 -176.242 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.18 -136.34 5.63 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.496 1.122 . . . . 0.81 111.001 179.68 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.46 38.13 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.478 1.778 . . . . 0.87 111.005 -179.06 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.84 18.98 55.33 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.465 1.103 . . . . 0.89 111.017 178.661 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.5 mm -100.25 123.07 52.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.463 0.743 . . . . 1.39 109.282 -179.875 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 17.2 tp -93.66 111.84 23.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.561 1.163 . . . . 2.09 109.245 179.288 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 6.1 p -125.38 152.43 44.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 1.54 110.013 -174.533 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 81.0 mtp -82.57 172.39 13.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 2.22 110.973 179.063 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -124.51 145.06 49.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 1.82 109.283 172.434 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 1.7 p-10 -143.68 158.56 43.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.093 . . . . 3.3 109.273 -172.403 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -127.46 24.37 6.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 1.48 109.315 -177.484 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 154.5 -179.01 30.96 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.5 1.125 . . . . 1.12 110.955 178.377 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 138.15 22.61 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.439 1.758 . . . . 1.63 110.965 179.524 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 17.0 m-80 56.06 28.87 13.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 3.94 109.305 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 92.8 m -130.37 78.61 1.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 3.02 110.423 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 34.0 m-80 -113.59 93.23 4.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 3.95 109.326 177.543 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -53.55 -69.82 1.11 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.535 1.147 . . . . 2.65 110.963 -176.82 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 1.7 m 176.6 -44.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 3.46 110.001 -177.914 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 8.6 tp-100 -51.16 136.49 23.92 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 6.23 110.305 -174.449 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 112' ' ' PHE . . . . . 0.547 ' O ' ' CD1' ' A' ' 113' ' ' PHE . 28.8 p90 -121.3 -168.44 1.68 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 3.14 111.011 173.919 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.562 ' HA ' ' HB2' ' A' ' 63' ' ' GLN . 7.9 m-85 -159.04 158.95 34.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 5.5 111.033 174.769 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 5.2 mt -92.1 134.51 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 1.29 109.259 170.753 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 80.9 m -95.65 116.72 29.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 1.57 108.316 173.146 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 3.2 m -101.47 20.95 15.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 1.31 110.39 -179.425 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -168.09 177.83 5.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.85 109.273 178.438 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 6.4 ttmm -79.03 89.69 4.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 3.71 109.248 179.294 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 64.5 p -83.69 80.16 9.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 1.17 110.377 175.411 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -76.56 -15.47 59.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 3.94 110.3 -168.716 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 39.1 p90 -94.91 -7.42 40.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 1.15 108.005 -173.945 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.1 mt -98.9 -22.47 15.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 1.03 109.323 177.371 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 20.0 t0 -61.2 129.07 39.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 2.55 109.341 179.281 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 98.69 -16.89 59.1 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.514 1.134 . . . . 2.32 110.982 179.714 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 31.6 mtpt -104.5 -48.99 3.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 5.14 109.308 179.587 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 4.2 m-70 -88.66 152.37 21.86 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.478 1.111 . . . . 2.23 109.572 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 78.3 t -94.46 125.62 47.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 1.3 109.276 178.5 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 84.8 t -97.94 120.81 47.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 1.15 109.264 174.586 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 34.7 p90 -136.0 14.53 3.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 3.51 111.036 -170.259 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 175.97 175.3 43.24 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.501 1.125 . . . . 1.27 111.027 -179.284 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 2.8 mtpm? -139.72 164.29 30.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 0.767 . . . . 4.18 109.282 177.832 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 16.4 t -90.0 99.52 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 1.3 109.326 176.173 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 10.9 tmtt? -66.44 -55.47 15.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 5.05 109.288 179.905 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 40.8 tt0 -142.99 136.88 28.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 3.61 110.284 -178.545 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 131.76 -12.21 5.39 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.498 1.124 . . . . 0.9 111.046 -179.543 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 84.1 mmm -51.48 -32.0 25.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 2.3 111.052 178.473 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.9 t30 -64.18 -40.7 96.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 3.33 109.318 179.746 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 24.1 mm -71.29 -37.47 65.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 1.12 109.268 -179.218 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 50.6 t -62.85 -44.06 99.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 1.1 109.295 178.27 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 10.8 tm-20 -61.6 -45.75 92.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 3.91 110.319 178.47 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.66 -35.96 73.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 1.45 109.317 178.762 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 7.9 ttm -69.53 -45.77 68.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.088 . . . . 2.15 110.988 179.717 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 26.9 mt-10 -65.5 -32.33 73.88 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 2.66 110.302 -177.289 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 16.6 mmm-85 -57.53 -27.43 62.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 5.45 110.259 -178.666 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 35.1 m-85 -109.8 29.36 7.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 4.15 111.008 -179.793 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.83 -179.7 22.71 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.473 1.108 . . . . 1.81 111.011 177.753 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 65.3 m -163.88 160.49 22.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 0.78 . . . . 2.76 110.005 -177.746 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 43.1 ptt85 -85.29 -4.29 59.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.138 . . . . 7.43 110.26 -174.8 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 42.2 p30 -80.94 -4.9 56.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 3.42 109.297 -179.132 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 83.81 32.68 23.5 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.541 1.151 . . . . 3.16 110.997 178.147 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -133.2 148.88 52.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 0.736 . . . . 5.01 109.31 172.587 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 152' ' ' THR . . . . . 0.558 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.3 OUTLIER -145.83 129.63 17.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 4.08 110.406 -173.895 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 153' ' ' SER . . . . . 0.558 ' C ' ' O ' ' A' ' 152' ' ' THR . 0.5 OUTLIER 27.59 61.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 6.67 109.979 174.485 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 7.4 mtpm? 68.88 -79.16 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 5.13 109.283 177.252 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 1.1 mtmm -162.03 90.74 0.77 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 6.99 109.272 -173.491 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 13.5 mt -83.11 136.84 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 1.89 109.322 178.469 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.4 p -136.54 154.46 50.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 1.78 110.388 179.649 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 4.5 mm -70.22 117.47 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 1.98 109.295 173.508 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 159' ' ' ALA . . . . . 0.722 ' HB2' ' HB2' ' A' ' 11' ' ' ALA . . . -72.37 -58.44 3.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.38 109.286 -179.312 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 160' ' ' ASP . . . . . 0.46 ' OD1' ' NZ ' ' A' ' 49' ' ' LYS . 51.6 m-20 -156.79 160.58 39.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.455 1.097 . . . . 3.23 109.317 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 61.6 m -109.25 161.14 15.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 2.17 108.303 -177.538 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 162' ' ' GLY . . . . . 0.425 ' O ' ' CB ' ' A' ' 163' ' ' GLN . . . -107.4 -99.08 2.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.524 1.14 . . . . 2.79 111.035 -169.483 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 163' ' ' GLN . . . . . 0.425 ' CB ' ' O ' ' A' ' 162' ' ' GLY . 0.1 OUTLIER 78.94 95.84 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 0.739 . . . . 4.77 110.326 -171.588 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 4.3 mt -94.72 88.21 5.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 2.45 109.299 179.823 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 7.3 110.293 -177.638 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.281 -0.637 . . . . 2.52 109.281 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 165.29 31.67 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.472 1.775 . . . . 1.26 111.032 -170.336 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -121.29 149.54 42.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 1.29 110.359 -178.256 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.0 m -131.19 171.02 18.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 1.23 109.233 178.686 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 23.1 p90 -139.3 154.65 47.96 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 2.5 111.086 179.073 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 81.4 m-85 -140.2 122.66 16.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 3.3 111.046 176.275 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 12.4 t70 -91.39 133.78 35.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 2.35 109.308 -175.453 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 31.6 mm -105.2 141.0 21.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 1.43 109.365 -176.33 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -133.55 110.78 10.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.088 . . . . 1.11 109.269 176.207 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.792 HG12 ' OD1' ' A' ' 13' ' ' ASP . 44.2 t -97.19 99.22 8.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.484 1.115 . . . . 1.19 109.304 179.406 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ASP . . . . . 0.792 ' OD1' HG12 ' A' ' 12' ' ' VAL . 3.0 p-10 40.89 84.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 3.79 109.277 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 49.99 35.25 25.09 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.445 1.091 . . . . 1.5 111.043 172.419 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.9 tm-20 -149.95 117.08 3.57 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 3.5 110.263 177.349 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 104.76 1.96 Allowed 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.47 1.774 . . . . 1.18 110.977 178.791 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 62.2 tp -73.42 -43.17 61.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 1.72 109.323 -176.784 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 167.13 -169.35 40.9 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.495 1.122 . . . . 1.06 110.945 179.551 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 35.0 ttm180 -130.32 135.12 47.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 4.73 110.295 -177.942 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.6 t -105.49 146.87 11.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 2.15 109.297 -176.875 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 5.0 p -124.93 151.63 45.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 1.81 109.981 179.521 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' PHE . . . . . 0.593 ' CD2' HD13 ' A' ' 98' ' ' LEU . 93.1 m-85 -143.74 163.9 32.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 2.0 110.974 179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.5 pt-20 -130.35 140.06 50.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 2.17 110.329 175.593 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 9.6 mp -109.2 128.41 55.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 2.54 109.295 -177.507 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 25.8 m-85 -85.16 73.93 10.55 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.464 1.103 . . . . 1.99 110.967 179.403 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.85 -12.95 60.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 0.97 109.294 -178.535 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.3 t70 -82.1 1.1 37.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 2.5 109.221 177.593 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.99 -53.0 2.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 4.0 109.242 174.303 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -135.42 83.16 38.3 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.516 1.135 . . . . 1.16 109.269 -176.584 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.12 -34.63 3.58 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.487 1.782 . . . . 2.14 110.955 178.23 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.02 -32.46 64.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 6.38 109.312 179.816 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -88.59 -45.23 10.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 1.32 110.381 -178.531 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -55.52 -41.07 72.63 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.92 109.307 -177.111 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.7 -37.49 70.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 3.1 110.223 -176.338 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ASN . . . . . 0.441 ' HA ' HD12 ' A' ' 78' ' ' ILE . 20.0 m-80 -87.78 45.09 1.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.602 1.189 . . . . 4.11 109.267 -176.24 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.8 m-85 -159.15 -50.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 5.74 110.981 178.097 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 3.3 ptt-85 -63.17 -22.44 66.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 5.78 110.335 175.4 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -74.28 -38.77 63.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 1.0 109.268 174.67 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 8.3 mt -68.92 -36.24 77.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 1.51 109.269 177.359 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 11.2 m -68.08 -46.55 70.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 2.84 110.024 -177.604 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 2.6 t -78.3 -18.48 55.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 2.51 110.38 -179.266 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 58.05 33.76 70.42 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.513 1.133 . . . . 2.82 111.045 171.825 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -65.39 -30.26 71.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 0.738 . . . . 6.19 110.302 177.645 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.9 tppt? -68.46 -30.74 69.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 4.19 109.274 179.14 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 134.79 -28.47 3.08 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.48 1.113 . . . . 4.49 111.016 177.877 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 46.9 p90 -131.77 -178.59 4.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 0.749 . . . . 2.87 110.992 -175.385 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 149.69 -131.58 3.7 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 3.39 111.075 179.715 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' TYR . . . . . 0.524 ' O ' HG21 ' A' ' 158' ' ' ILE . 73.9 m-85 -79.17 68.97 5.27 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 0.782 . . . . 7.0 110.985 -177.635 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 15.6 ptmt -165.38 43.0 0.07 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 1.14 . . . . 3.71 109.339 169.307 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -66.62 -60.04 6.59 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.503 1.127 . . . . 3.05 110.972 -176.444 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -176.71 -73.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 0.763 . . . . 6.23 110.027 -177.53 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 49.5 t -147.27 147.67 30.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 4.68 108.289 -169.854 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 4.4 m-30 -59.46 148.32 33.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 7.19 110.934 174.665 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.06 -63.38 1.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 3.69 109.648 -179.155 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 13.3 tpp180 -123.34 129.56 51.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 4.11 110.333 -171.438 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 16.6 mt -133.58 76.07 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 1.41 109.233 176.443 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 38.2 mt -74.91 131.08 79.7 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.445 1.091 . . . . 1.02 109.33 174.74 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.03 119.36 5.61 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.556 1.819 . . . . 1.24 110.969 -178.692 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 86.17 49.03 4.37 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.504 1.127 . . . . 1.02 111.028 175.714 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -159.65 -68.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 0.743 . . . . 2.25 110.993 177.715 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -166.0 174.91 8.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.88 111.026 -172.128 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 32.4 m -140.44 102.51 4.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 1.94 108.315 179.415 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 64.4 tp60 -82.53 132.95 35.19 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.521 1.138 . . . . 4.86 110.272 177.935 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -75.41 -163.61 12.67 Favored Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.481 1.113 . . . . 3.3 111.034 -172.62 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -88.03 -27.97 24.57 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.991 -0.844 . . . . 3.86 110.991 -176.743 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 1.8 t0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.433 0.725 . . . . 5.57 109.328 174.493 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 32.6 m . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.998 -0.371 . . . . 2.24 109.998 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 78' ' ' ILE . . . . . 0.441 HD12 ' HA ' ' A' ' 35' ' ' ASN . 0.1 OUTLIER -104.68 1.02 10.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.506 1.129 . . . . 1.92 109.262 -177.169 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -107.57 -6.05 17.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 3.93 111.022 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 164.17 -69.05 0.21 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.593 1.183 . . . . 2.92 110.974 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -163.59 -46.84 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 0.757 . . . . 4.04 110.329 -179.795 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -169.29 169.35 9.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 5.73 109.356 -179.036 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 32.2 p90 -152.98 166.48 32.26 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.607 1.192 . . . . 2.56 111.024 -178.556 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 47.1 mt-10 -55.11 163.61 1.04 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 5.45 110.321 -176.173 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -89.52 153.58 20.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 3.17 109.353 -178.47 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -87.62 -75.36 0.41 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 4.63 110.295 -175.233 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -178.4 170.75 1.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 3.11 109.236 179.619 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 38.0 m-85 -104.48 46.3 0.92 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.569 1.168 . . . . 2.16 111.026 178.736 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 64.4 mt -51.72 -51.3 27.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 1.15 109.359 178.621 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.9 mp -85.44 153.21 22.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 2.76 109.282 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 21.8 mtpp -116.87 -179.53 3.72 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.506 1.129 . . . . 3.62 109.233 -174.894 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 92' ' ' HIS . . . . . 0.432 ' CE1' HG23 ' A' ' 128' ' ' VAL . 0.5 OUTLIER -108.6 83.14 1.72 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.456 1.097 . . . . 2.34 109.575 178.383 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.5 p -60.09 -44.38 94.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 1.09 110.402 -174.512 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 178.46 -139.18 3.97 Favored Glycine 0 CA--C 1.532 1.108 0 O-C-N 124.508 1.13 . . . . 0.59 110.94 -177.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 135.51 19.21 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.537 1.809 . . . . 0.62 111.036 -179.366 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.44 52.63 1.97 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.456 1.097 . . . . 1.15 110.992 175.541 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -129.0 135.21 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.448 0.734 . . . . 1.38 109.28 174.365 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 98' ' ' LEU . . . . . 0.593 HD13 ' CD2' ' A' ' 22' ' ' PHE . 12.6 tp -84.49 85.94 7.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.095 . . . . 2.26 109.283 -178.604 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.7 t -103.77 143.57 32.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 1.6 110.028 -173.237 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 71.0 mtp -92.97 151.75 19.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 1.84 110.898 -176.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 101' ' ' ALA . . . . . 0.447 ' O ' ' HB2' ' A' ' 102' ' ' ASN . . . -81.0 -89.21 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 2.82 109.267 -178.248 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 102' ' ' ASN . . . . . 0.447 ' HB2' ' O ' ' A' ' 101' ' ' ALA . 7.5 m-20 81.33 113.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 4.25 109.28 170.049 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -85.18 58.42 5.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.446 1.091 . . . . 1.62 109.305 -176.339 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 103.74 -163.05 15.41 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.447 1.092 . . . . 1.25 110.983 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 140.39 25.3 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.465 1.771 . . . . 1.42 110.957 -178.768 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 40.2 t-20 62.0 42.08 10.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 4.09 109.344 172.621 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -128.98 15.53 6.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.386 1.054 . . . . 3.44 110.456 161.776 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 108' ' ' ASN . . . . . 0.485 ' C ' ' OD1' ' A' ' 108' ' ' ASN . 8.4 t-20 -80.26 108.72 14.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 4.53 109.279 -177.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 157.86 66.34 0.01 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.486 1.116 . . . . 3.47 111.034 -179.448 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 58.5 p -165.83 -96.39 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.509 0.77 . . . . 4.33 110.055 177.148 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -122.22 159.7 26.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.165 . . . . 7.29 110.255 -164.605 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -114.04 166.82 11.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 3.99 111.008 167.428 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 52.8 p90 -115.34 -20.64 10.23 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 5.47 111.01 -179.262 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 114' ' ' ILE . . . . . 0.502 HG12 HD12 ' A' ' 98' ' ' LEU . 13.1 mt 64.34 112.62 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 1.51 109.295 176.102 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 24.0 p -82.44 127.65 33.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 2.32 108.291 174.397 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 11.6 m -115.89 35.55 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 1.5 110.396 178.823 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.89 170.98 3.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.75 109.287 176.818 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 10.6 tptp -65.11 95.59 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 3.18 109.276 179.83 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 22.8 p -134.61 82.81 1.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 1.8 110.32 179.627 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 8.3 pt-20 -106.43 19.01 21.15 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.477 1.111 . . . . 3.23 110.308 -171.944 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.8 p90 -87.15 -9.81 54.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.93 107.914 169.816 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 11.1 mt -96.73 -4.49 40.61 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 0.97 109.311 175.374 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 17.6 t70 -60.66 -57.37 13.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 2.05 109.283 -167.136 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -77.6 -13.15 83.81 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.492 1.12 . . . . 1.81 110.976 -170.199 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 5.3 mptp? -97.57 -36.42 10.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 0.753 . . . . 5.69 109.319 -173.43 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -110.26 165.67 11.58 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.521 1.138 . . . . 2.2 109.596 -168.47 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 83.7 t -108.63 150.96 11.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 1.02 109.265 -174.158 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 128' ' ' VAL . . . . . 0.432 HG23 ' CE1' ' A' ' 92' ' ' HIS . 13.8 t -124.92 133.39 69.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.68 109.299 169.159 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 12.2 p90 -142.64 20.01 2.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.48 1.113 . . . . 3.55 111.04 -175.907 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -174.2 -173.81 40.54 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.533 1.146 . . . . 1.0 111.041 -178.54 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -153.69 156.47 37.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 0.769 . . . . 4.23 109.314 -178.311 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 12.7 t -85.4 91.95 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 1.03 109.318 178.002 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 11.3 ttmt -75.67 73.92 2.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.154 . . . . 4.62 109.272 178.637 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 71.15 150.85 0.1 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.144 . . . . 2.69 110.32 177.243 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 108.25 -5.92 34.03 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.452 1.095 . . . . 0.81 111.021 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 24.1 ptm -66.58 -14.85 62.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.423 0.719 . . . . 1.75 111.039 -177.734 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 14.7 t30 -62.09 -32.55 73.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 3.06 109.26 176.053 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 42.4 mm -73.93 -38.69 50.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.587 1.18 . . . . 1.15 109.281 178.622 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 50.5 t -61.3 -43.73 97.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.96 109.306 177.085 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -61.23 -44.62 96.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 3.32 110.333 177.529 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.9 -39.03 80.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.83 109.249 -178.699 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 60.5 mtm -69.55 -44.54 70.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.92 110.976 179.35 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -70.38 -37.38 74.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 2.54 110.276 -172.243 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 26.8 ptt180 -82.95 -0.03 46.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.535 1.147 . . . . 6.06 110.332 -175.473 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -102.77 -4.83 24.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 3.91 111.011 171.238 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -75.52 -166.24 19.03 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.497 1.123 . . . . 1.65 110.993 -176.354 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 59.3 m -160.03 166.55 29.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 0.764 . . . . 3.14 109.967 -176.818 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 43.1 ptt85 -79.42 -11.3 59.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 7.95 110.263 -171.709 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -78.56 -7.79 57.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 3.5 109.276 -177.513 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 144.6 -61.68 0.49 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.517 1.136 . . . . 2.69 111.012 177.734 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 1.6 pttm -152.16 172.55 16.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 0.769 . . . . 4.36 109.269 -175.598 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 3.7 t -55.06 171.06 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.446 1.091 . . . . 4.51 110.378 179.536 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 43.4 m -107.12 52.69 0.71 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 3.98 109.978 178.752 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 7.1 mmtp -132.46 -107.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.553 1.158 . . . . 5.15 109.237 179.511 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 7.6 mmtt -179.69 82.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 4.5 109.278 -176.945 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 31.0 mm -82.84 91.05 2.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 1.54 109.289 -177.416 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.2 p -111.12 150.59 29.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 1.57 110.39 -176.593 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 158' ' ' ILE . . . . . 0.524 HG21 ' O ' ' A' ' 48' ' ' TYR . 1.7 mm -90.23 127.43 42.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.599 1.187 . . . . 2.18 109.28 174.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -71.46 -57.54 4.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 1.35 109.416 176.392 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -165.99 172.91 10.95 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 4.78 109.266 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 8.7 p -139.99 160.95 38.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 2.56 108.259 -179.884 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -159.41 -158.13 8.95 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.472 1.108 . . . . 1.83 111.04 179.119 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.9 pt20 -144.52 156.01 43.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 3.59 110.225 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.9 mt -130.48 172.1 12.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 2.49 109.327 177.376 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 8.49 110.257 178.755 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 76.5 m-20 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.289 -0.634 . . . . 2.72 109.289 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 168.9 23.8 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.421 1.748 . . . . 1.77 110.969 -173.028 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 84.8 m -107.28 141.04 39.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 1.3 110.412 179.299 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.3 m -115.14 157.87 15.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.096 . . . . 1.44 109.258 -179.146 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -97.18 151.82 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 4.2 110.997 -175.466 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -164.0 123.65 2.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 3.43 110.996 178.826 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -123.64 143.33 50.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 4.04 109.285 177.311 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 40.0 mm -101.58 146.29 10.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.09 . . . . 1.4 109.276 -175.805 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.681 ' HB2' ' HB2' ' A' ' 159' ' ' ALA . . . -129.57 119.88 24.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.74 109.317 175.832 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.414 ' CG2' HD23 ' A' ' 17' ' ' LEU . 70.0 t -104.64 104.56 17.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 1.83 109.342 176.868 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 53.74 79.74 0.12 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 3.12 109.234 178.658 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 43.13 41.81 5.0 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.583 1.177 . . . . 2.83 111.015 175.709 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' GLU . . . . . 0.406 ' HA ' ' HD3' ' A' ' 16' ' ' PRO . 4.1 tp10 -152.06 124.66 4.02 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.47 0.747 . . . . 4.75 110.294 178.636 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.406 ' HD3' ' HA ' ' A' ' 15' ' ' GLU . 18.2 Cg_endo -75.03 114.31 3.99 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.46 1.768 . . . . 1.84 111.014 -177.677 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.414 HD23 ' CG2' ' A' ' 12' ' ' VAL . 0.2 OUTLIER -69.25 -43.54 73.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 2.23 109.289 -175.785 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 161.92 -171.95 37.96 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.528 1.142 . . . . 0.99 111.033 -178.198 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.4 ttp180 -106.98 133.39 51.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 0.716 . . . . 8.93 110.34 -172.576 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 11.6 t -125.78 155.63 35.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 2.26 109.289 178.531 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 4.2 m -137.03 132.2 33.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 1.69 109.978 178.181 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -123.03 139.86 53.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 2.01 110.987 178.228 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -104.75 140.98 37.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.088 . . . . 2.71 110.253 176.016 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 6.9 mp -113.38 136.91 52.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 2.25 109.282 -174.131 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -89.65 68.84 7.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 2.19 111.044 179.414 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.21 -23.7 65.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.93 109.288 -178.773 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 15.2 t70 -59.57 -40.41 87.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 2.42 109.272 -179.642 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 mptp? -87.62 -38.3 16.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 3.05 109.324 -173.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.9 m -135.41 73.1 63.86 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 1.22 109.314 -174.826 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.87 62.16 5.69 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.475 1.776 . . . . 2.82 111.009 -179.837 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 9.1 tttm -167.88 -53.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 5.08 109.285 176.003 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.577 HG23 ' CE2' ' A' ' 83' ' ' PHE . 2.7 m -59.88 -32.94 71.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 1.06 110.367 176.45 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.96 -36.85 85.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.89 109.274 177.719 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' GLU . . . . . 0.424 ' OE1' ' NZ ' ' A' ' 44' ' ' LYS . 40.9 tt0 -57.85 -47.32 83.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 3.46 110.32 -174.942 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 16.9 m120 -58.54 -56.36 23.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 2.83 109.251 -173.538 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 29.4 t80 -62.2 -37.87 86.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 3.58 110.967 -179.58 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 5.6 tmm_? -69.79 -23.46 63.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.133 . . . . 3.99 110.279 179.488 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -78.96 -41.41 29.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 1.39 109.307 178.895 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.491 HD21 HG12 ' A' ' 78' ' ' ILE . 56.9 mt -78.65 2.02 20.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 2.09 109.312 179.433 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 21.1 m -103.32 -41.07 6.15 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 2.42 110.043 164.872 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.8 m -140.58 91.24 2.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 3.79 110.418 175.102 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -40.11 -84.79 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 4.91 111.01 -174.735 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 20.6 tt0 67.57 -55.16 0.48 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.523 0.778 . . . . 7.99 110.278 -166.507 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.424 ' NZ ' ' OE1' ' A' ' 34' ' ' GLU . 1.7 mmmm -49.79 -35.89 24.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.409 1.068 . . . . 4.56 109.263 177.601 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 169.56 -47.12 0.21 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.444 1.09 . . . . 5.66 111.019 -177.866 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 34.6 p90 -155.42 -173.29 4.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 0.777 . . . . 3.58 111.078 -173.287 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.568 ' C ' ' CG ' ' A' ' 48' ' ' TYR . . . 102.25 109.15 3.26 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.463 1.102 . . . . 4.96 110.942 174.364 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' TYR . . . . . 0.568 ' CG ' ' C ' ' A' ' 47' ' ' GLY . 1.4 m-85 -159.67 -68.52 0.08 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 0.746 . . . . 12.82 110.948 173.69 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 4.0 ptpp? -132.41 121.79 23.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 2.75 109.289 -160.021 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 152.41 -26.24 0.87 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.454 1.096 . . . . 3.14 111.039 179.762 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.1 p -55.3 95.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 0.786 . . . . 6.29 109.974 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 11.6 p -86.21 -169.26 2.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.457 1.098 . . . . 4.61 108.29 177.53 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 30.1 m-85 -128.23 136.22 50.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 7.03 111.015 -176.886 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.86 -40.19 61.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 3.22 109.582 -177.621 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 6.0 ptt85 -155.99 147.68 22.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 5.34 110.214 -176.497 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 47.8 mt -136.98 129.38 44.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.518 1.136 . . . . 1.31 109.235 -178.64 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 81.3 mt -126.2 128.66 24.4 Favored Pre-proline 0 C--N 1.327 -0.404 0 O-C-N 124.437 1.085 . . . . 1.19 109.297 177.804 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 133.21 16.35 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.494 1.787 . . . . 1.18 111.034 178.29 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 79.07 35.74 29.76 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.5 1.125 . . . . 0.95 111.046 175.937 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.57 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 3.2 t80 -153.75 -66.92 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 0.781 . . . . 2.08 110.973 174.788 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.57 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -168.09 170.81 10.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 1.69 111.037 -175.452 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 50.8 t -137.84 109.73 7.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 2.87 108.301 172.9 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -117.19 146.03 43.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.429 1.081 . . . . 6.04 110.279 -172.174 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -176.82 -178.63 46.73 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.592 1.183 . . . . 3.16 111.033 -179.814 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 141.52 67.18 0.03 OUTLIER Glycine 0 CA--C 1.53 1.02 0 N-CA-C 111.009 -0.837 . . . . 2.81 111.009 177.94 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 15.9 t0 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.526 0.78 . . . . 5.42 109.28 176.211 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 77' ' ' SER . . . . . 0.454 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 35.8 t . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.954 -0.387 . . . . 2.29 109.954 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 78' ' ' ILE . . . . . 0.491 HG12 HD21 ' A' ' 39' ' ' LEU . 1.0 OUTLIER -93.56 -26.41 4.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 4.56 109.323 -174.924 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 5.8 m-85 -101.09 -6.48 24.3 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 2.66 110.994 -177.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 152.83 -135.2 4.79 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.476 1.11 . . . . 2.55 110.976 -179.806 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -81.65 -29.14 33.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.565 0.803 . . . . 3.28 110.284 -178.333 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 ptpp? -166.51 173.33 9.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 3.83 109.337 179.741 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 83' ' ' PHE . . . . . 0.577 ' CE2' HG23 ' A' ' 32' ' ' THR . 0.1 OUTLIER -139.61 144.95 37.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 2.39 111.008 -176.549 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.521 ' O ' ' CE2' ' A' ' 83' ' ' PHE . 12.8 pt-20 -64.49 171.69 3.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.403 1.065 . . . . 3.1 110.31 -173.139 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -101.42 135.15 43.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 3.78 109.32 177.79 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.467 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 1.7 pm0 -70.29 -106.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 5.36 110.285 -179.708 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 87' ' ' ASN . . . . . 0.467 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 0.2 OUTLIER -151.01 160.78 43.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 3.32 109.29 -178.978 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 44.8 m-85 -94.91 45.75 1.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 1.99 110.951 -179.854 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.8 mt -67.23 -28.83 43.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 1.47 109.276 173.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.425 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.0 mm? -83.97 172.94 11.59 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 3.21 109.284 177.491 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 14.0 mtpp -143.45 178.64 7.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 3.23 109.282 -178.869 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 92' ' ' HIS . . . . . 0.509 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 1.8 m80 -113.23 106.08 14.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 2.41 109.63 177.827 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 10.3 p -77.36 -38.33 50.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.94 110.425 -175.39 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 169.62 -141.37 6.61 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.489 1.118 . . . . 0.77 110.97 -178.643 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 148.17 35.18 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.504 1.791 . . . . 0.65 111.055 178.375 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 86.34 43.71 6.13 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.483 1.115 . . . . 0.83 110.964 178.762 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 9.6 mm -126.8 118.52 50.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.503 0.766 . . . . 0.84 109.229 -176.937 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.0 tp -83.44 121.46 27.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.123 . . . . 2.02 109.319 179.625 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 99' ' ' SER . . . . . 0.494 ' OG ' ' CZ ' ' A' ' 113' ' ' PHE . 1.2 p -141.88 167.72 21.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.431 1.082 . . . . 2.07 110.004 -172.108 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 33.0 mmm -110.92 139.92 45.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 2.33 110.935 -171.778 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -108.31 151.2 26.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 1.81 109.299 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 3.9 p30 -159.64 160.78 34.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 3.04 109.275 -175.375 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -110.64 26.64 10.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 1.68 109.32 178.37 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 147.58 -172.54 27.93 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.616 1.198 . . . . 1.35 110.989 -176.171 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 129.84 12.67 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.539 1.81 . . . . 1.75 111.008 178.707 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 67.2 44.15 1.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.571 1.169 . . . . 5.27 109.371 171.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 10.8 p -120.83 -3.19 9.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 3.53 110.392 172.415 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -86.18 137.34 32.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 4.8 109.304 -177.845 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 171.38 39.42 0.03 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.503 1.127 . . . . 2.63 110.962 172.874 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 1.9 p 165.83 -42.03 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 0.759 . . . . 3.37 109.995 -176.814 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 40.3 mm-40 -79.31 95.86 5.81 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.455 1.097 . . . . 3.99 110.272 -174.928 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 12.6 p90 -112.58 167.15 10.7 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 2.68 110.927 174.519 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.494 ' CZ ' ' OG ' ' A' ' 99' ' ' SER . 25.7 p90 -152.4 147.14 25.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 5.75 111.068 177.773 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 3.5 mt -96.3 119.42 44.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.97 109.313 177.762 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 3.2 t -82.47 115.58 21.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 1.88 108.29 179.424 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.3 m -107.53 31.16 5.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 1.29 110.41 -178.603 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -169.54 172.48 6.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.68 109.34 176.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 118' ' ' LYS . . . . . 0.424 ' NZ ' ' OE2' ' A' ' 120' ' ' GLU . 48.3 tttp -85.99 97.49 10.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.559 1.162 . . . . 4.08 109.27 -178.374 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 57.9 p -108.88 83.69 1.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.96 110.433 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 120' ' ' GLU . . . . . 0.424 ' OE2' ' NZ ' ' A' ' 118' ' ' LYS . 1.5 mm-40 -78.44 -8.36 58.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 5.07 110.292 -174.406 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.0 p90 -89.06 -6.25 57.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 1.07 107.982 -179.04 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.0 mt -109.48 -8.85 14.96 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.79 109.299 175.607 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 10.4 t70 -58.75 -38.91 79.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 2.09 109.307 -173.794 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -100.73 35.06 5.1 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.484 1.115 . . . . 2.13 110.989 -177.583 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 62.0 mttp -138.78 -55.16 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 0.726 . . . . 6.09 109.264 -179.15 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 19.0 m-70 -91.61 162.11 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 2.27 109.672 -173.847 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 63.5 t -101.08 145.57 11.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.84 109.304 178.455 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 128' ' ' VAL . . . . . 0.509 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 10.4 t -114.88 127.3 72.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.65 109.305 175.902 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 20.1 p90 -139.67 14.44 2.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.133 . . . . 3.66 110.981 -172.429 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.44 -177.83 42.15 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.546 1.154 . . . . 0.74 110.968 -178.908 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.56 140.4 18.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 0.787 . . . . 3.23 109.321 -176.933 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 73.9 t -69.35 120.45 16.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.97 109.303 179.073 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.58 -70.6 0.63 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 4.2 109.266 -179.439 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 25.7 mt-10 -144.29 153.61 42.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 2.58 110.262 -179.766 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 96.61 26.87 10.26 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.358 1.036 . . . . 1.01 111.023 176.241 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.5 ppp? -76.79 -16.43 59.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 0.776 . . . . 3.29 111.043 -179.688 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.06 -24.72 63.29 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 3.82 109.311 178.646 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 138' ' ' ILE . . . . . 0.496 ' N ' HD12 ' A' ' 138' ' ' ILE . 2.0 mp -77.52 -32.54 18.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 1.36 109.267 176.667 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 69.7 t -70.19 -36.1 66.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.544 1.153 . . . . 0.96 109.211 175.749 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 6.2 tm-20 -63.49 -41.42 98.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 4.28 110.323 175.36 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -59.68 -56.13 25.75 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.538 1.149 . . . . 1.42 109.211 -178.191 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 8.9 ptm -65.18 -22.19 66.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 1.87 111.036 -175.326 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -67.27 -36.62 81.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 2.97 110.304 179.051 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 4.4 tpp85 -70.89 -24.52 62.5 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.416 1.073 . . . . 4.55 110.324 -177.956 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 6.1 t80 -73.23 -27.77 61.78 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 6.91 111.007 -175.647 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -71.9 -41.18 56.04 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 3.38 111.031 175.56 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 4.7 m 70.47 -177.96 0.21 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.409 0.711 . . . . 3.41 110.016 168.587 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 6.0 ptp85 -64.0 -31.22 72.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.605 1.19 . . . . 8.47 110.349 -169.666 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -67.52 -18.13 64.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 3.77 109.299 -177.636 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 75.12 43.19 27.0 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.491 1.119 . . . . 3.15 110.949 171.598 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 13.1 ttmm -165.54 141.9 5.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 5.1 109.297 178.193 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 18.6 p -66.41 152.95 44.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 3.96 110.425 -179.258 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 77.2 p -93.82 -10.74 33.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 3.56 110.011 -174.949 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 41.3 mttm -140.1 -103.54 0.16 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.498 1.124 . . . . 6.11 109.331 -177.719 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 55.3 pttt -153.94 130.91 10.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.425 1.078 . . . . 4.49 109.365 -175.764 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 22.0 mt -131.56 121.43 48.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.565 1.166 . . . . 2.08 109.267 179.06 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.2 p -140.08 176.66 8.57 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.575 1.172 . . . . 2.99 110.388 178.576 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 16.1 mt -56.02 145.44 6.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 2.9 109.353 168.373 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 159' ' ' ALA . . . . . 0.681 ' HB2' ' HB2' ' A' ' 11' ' ' ALA . . . -91.86 -53.56 4.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 1.53 109.298 162.309 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -164.5 174.28 11.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 2.71 109.311 174.3 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.0 p -158.86 175.97 12.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 2.03 108.307 -177.299 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 176.61 -158.65 24.94 Favored Glycine 0 CA--C 1.529 0.908 0 O-C-N 124.543 1.152 . . . . 1.35 111.015 -177.162 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 21.2 tp60 -133.99 120.49 20.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.407 0.71 . . . . 4.32 110.342 -176.684 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 25.1 mt -93.39 166.21 12.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.068 . . . . 1.65 109.32 170.671 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.2 pt-20 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 10.07 110.285 177.618 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 13.1 m-80 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.265 -0.643 . . . . 2.61 109.265 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 164.28 33.69 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.454 1.765 . . . . 1.89 110.998 178.639 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.1 m -155.84 144.51 20.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.571 1.17 . . . . 1.38 110.373 -178.936 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 5.1 m -135.73 171.69 16.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 1.35 109.354 176.508 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 12.3 p90 -139.82 149.87 44.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 2.75 111.003 177.872 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 25.7 m-85 -126.13 137.7 53.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.51 1.131 . . . . 2.96 111.024 177.295 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -101.48 127.01 48.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 2.18 109.289 177.919 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 14.7 mm -108.01 131.36 58.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 1.2 109.332 -179.255 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -130.21 120.0 23.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 1.4 109.275 178.828 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 61.9 t -98.11 99.0 7.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 1.41 109.289 178.675 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 20.1 m-20 51.86 82.03 0.07 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.135 . . . . 2.81 109.263 -179.827 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.98 43.95 8.7 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.54 1.15 . . . . 1.87 111.001 176.338 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -152.56 102.33 2.73 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.551 0.795 . . . . 3.12 110.321 178.017 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 115.54 4.31 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.479 1.778 . . . . 1.36 110.969 -179.715 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -75.0 -42.32 57.75 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.394 1.059 . . . . 2.21 109.33 178.387 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 163.7 -169.75 38.79 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.477 1.111 . . . . 1.09 110.936 -178.904 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 43.3 mtt180 -122.11 129.38 52.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 0.743 . . . . 5.15 110.297 -177.859 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 42.6 t -98.34 135.06 34.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 1.89 109.277 179.642 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 87.6 p -110.24 147.21 34.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 2.26 110.006 178.729 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 60.5 m-85 -131.85 132.99 44.15 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 1.093 . . . . 1.73 110.996 -178.667 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLU . . . . . 0.42 ' OE2' ' NZ ' ' A' ' 131' ' ' LYS . 5.2 pt-20 -107.85 127.76 54.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 2.28 110.324 176.011 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 24.3 mt -99.22 155.14 17.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 2.12 109.281 -171.283 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -112.49 72.8 0.79 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 1.85 110.987 177.558 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.43 -24.04 67.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 1.64 109.301 -177.877 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -62.99 -42.84 99.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.481 1.113 . . . . 3.11 109.321 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 35.2 mmtm -88.88 -32.2 17.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 1.119 . . . . 3.65 109.275 -173.84 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -144.26 86.16 8.43 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 1.45 109.281 -177.328 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' PRO . . . . . 0.415 ' O ' ' CB ' ' A' ' 31' ' ' LYS . 18.4 Cg_endo -74.99 162.85 36.47 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.511 1.795 . . . . 3.75 110.999 164.9 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.415 ' CB ' ' O ' ' A' ' 30' ' ' PRO . 8.6 ttpt 80.82 -52.42 0.32 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.506 1.129 . . . . 4.2 109.316 -178.389 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 5.3 m -57.1 -56.77 17.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 1.35 110.366 174.759 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -53.07 -36.35 60.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.81 109.309 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 9.1 tp10 -67.83 -45.32 75.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 3.38 110.324 -179.084 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.0 t30 -78.6 57.55 2.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.098 . . . . 3.48 109.271 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 24.8 t80 -171.8 -52.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.428 1.08 . . . . 3.86 111.001 179.89 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 27.5 ptt180 -73.12 -22.04 60.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 4.64 110.296 175.866 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -65.89 -21.6 66.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 1.35 109.264 -178.589 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 89.7 mt -75.45 -10.76 59.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 1.58 109.293 -179.313 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.423 ' HA ' ' CE2' ' A' ' 48' ' ' TYR . 2.7 t -81.36 -9.39 59.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 3.65 110.048 172.396 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 2.2 t -149.36 38.43 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 4.37 110.397 178.359 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -91.1 61.69 2.95 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.413 1.071 . . . . 3.65 110.974 -169.461 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.28 -10.05 21.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.415 0.715 . . . . 5.87 110.368 172.244 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -57.18 -34.96 69.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 4.38 109.328 175.936 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -159.13 -57.25 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.578 1.174 . . . . 4.32 110.973 -176.163 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 21.2 p90 -166.76 179.72 5.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.503 0.767 . . . . 3.54 110.976 -171.558 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -127.79 -114.93 1.86 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.52 1.137 . . . . 3.19 110.994 -179.928 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' TYR . . . . . 0.534 ' CZ ' ' HB2' ' A' ' 161' ' ' CYS . 0.1 OUTLIER -140.18 25.26 2.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 0.753 . . . . 9.12 110.983 -179.015 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.52 52.31 2.42 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.438 1.086 . . . . 4.19 109.336 -177.955 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.585 ' O ' ' C ' ' A' ' 51' ' ' SER . . . -107.22 79.86 0.26 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.507 1.129 . . . . 3.39 111.015 170.558 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' SER . . . . . 0.585 ' C ' ' O ' ' A' ' 50' ' ' GLY . 4.7 m -26.37 -79.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 0.772 . . . . 6.79 109.979 -173.614 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 42.1 t -69.51 125.27 26.2 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.438 1.086 . . . . 4.5 108.305 -176.052 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -164.83 166.67 19.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 8.81 110.983 -167.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 55.0 m-70 66.61 90.15 0.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 8.39 109.638 167.773 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -57.68 108.03 0.52 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 3.45 110.295 164.718 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 6.2 mt -97.72 133.28 40.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 1.24 109.339 -168.398 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 76.8 mt -126.19 115.23 23.75 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.92 109.279 170.265 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 113.75 3.87 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.463 1.77 . . . . 1.34 111.038 -174.051 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 112.97 -0.11 25.61 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.497 1.123 . . . . 1.22 110.968 -179.613 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.508 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 5.7 t80 -130.16 -67.89 0.72 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.394 0.703 . . . . 2.09 110.998 -179.131 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.579 ' SD ' ' CE1' ' A' ' 113' ' ' PHE . 0.0 OUTLIER 179.82 -176.24 0.31 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 1.73 111.037 -167.655 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 62' ' ' CYS . . . . . 0.588 ' SG ' HD12 ' A' ' 114' ' ' ILE . 30.5 p -141.47 117.76 10.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.443 1.089 . . . . 3.2 108.281 173.936 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 18.6 tm0? -114.78 125.13 53.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 6.02 110.263 -174.21 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -142.84 136.28 7.01 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 3.04 111.01 -178.616 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 171.27 -165.41 38.46 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.983 -0.847 . . . . 3.55 110.983 179.592 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.462 0.742 . . . . 7.59 109.298 179.262 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.6 p . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 109.99 -0.374 . . . . 2.04 109.99 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 1.6 pt -87.78 -12.59 10.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 1.78 109.352 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 29.6 m-85 -108.27 13.98 25.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 2.53 111.1 -175.203 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 92.9 88.81 1.56 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.482 1.114 . . . . 3.47 110.984 169.099 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 81.66 -48.9 0.24 Allowed 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.54 0.788 . . . . 4.78 110.277 166.379 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 27.1 mmtp -138.85 176.71 8.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 4.31 109.265 175.935 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -133.07 145.03 50.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 3.05 111.002 173.651 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 93.3 mt-10 -67.33 178.03 1.67 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.588 1.18 . . . . 3.35 110.29 -175.847 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -118.52 155.08 31.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 3.69 109.34 171.147 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 62.2 mm-40 -102.45 -78.5 0.54 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 3.71 110.282 -174.287 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -161.7 162.17 29.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 2.45 109.263 -178.117 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 14.2 m-85 -110.52 43.11 1.45 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.491 1.119 . . . . 2.06 110.94 -178.869 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 62.8 mt -65.5 -28.45 44.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 1.08 109.338 177.9 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.464 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.5 mm? -83.8 166.68 17.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.578 1.174 . . . . 2.47 109.297 -177.019 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 42.7 mtmt -135.92 -177.1 4.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 3.25 109.329 -177.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 12.2 m-70 -106.71 96.48 6.48 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.504 1.128 . . . . 2.43 109.512 174.038 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 7.1 p -66.46 -30.9 71.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 1.12 110.399 -179.685 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 155.4 -135.35 4.57 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.491 1.119 . . . . 0.81 111.035 179.227 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.66 34.12 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.497 1.788 . . . . 0.83 110.929 -179.188 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 79.45 40.12 16.56 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.571 1.169 . . . . 0.85 110.933 179.023 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 mm -118.93 125.21 74.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.516 0.774 . . . . 0.87 109.349 179.818 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 13.4 tp -86.67 75.41 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 2.03 109.342 -176.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 42.7 t -80.72 161.77 24.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.085 . . . . 1.65 110.03 175.821 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 7.0 ttt -111.35 149.57 30.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 1.63 110.982 -174.294 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -104.5 151.13 23.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 1.93 109.287 176.731 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 10.6 p-10 -162.77 136.63 6.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.143 . . . . 2.71 109.308 -176.402 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -95.59 45.47 1.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 1.71 109.256 -178.709 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 129.82 -173.15 19.86 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.508 1.13 . . . . 1.11 111.0 -179.723 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 131.67 14.53 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.424 1.75 . . . . 1.42 110.979 178.566 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 50.34 35.81 11.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 3.62 109.276 -177.826 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 98.4 m -127.12 75.16 1.56 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 2.58 110.409 177.59 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -119.9 131.76 55.33 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.426 1.079 . . . . 3.22 109.298 -175.825 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -102.04 25.41 27.95 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.511 1.132 . . . . 3.29 111.001 -177.895 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 4.8 t 61.9 79.61 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 0.721 . . . . 3.5 110.049 174.083 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.67 178.66 8.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.12 . . . . 3.98 110.28 173.376 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 112' ' ' PHE . . . . . 0.437 ' CD1' ' N ' ' A' ' 112' ' ' PHE . 1.5 p90 -140.55 157.24 45.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 3.15 111.051 175.926 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.579 ' CE1' ' SD ' ' A' ' 61' ' ' MET . 6.2 t80 -104.83 -29.0 10.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 4.67 110.95 -167.268 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 114' ' ' ILE . . . . . 0.588 HD12 ' SG ' ' A' ' 62' ' ' CYS . 2.9 mt 46.2 82.8 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.465 1.103 . . . . 1.21 109.26 -172.602 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 77.4 m -64.99 120.6 12.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 1.44 108.259 172.705 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 59.8 m -110.19 26.53 10.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 1.41 110.416 178.438 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -169.39 -175.65 2.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.13 . . . . 0.64 109.249 177.62 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.1 ttmt -78.96 94.6 5.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 4.22 109.298 179.257 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 65.7 p -104.33 76.32 1.31 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.113 . . . . 0.98 110.418 177.273 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -96.84 6.54 48.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 3.06 110.288 -169.338 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.8 p90 -98.55 8.04 45.39 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 107.983 -1.117 . . . . 0.97 107.983 178.406 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 62.8 mt -118.47 4.46 11.77 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 1.09 109.301 177.635 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -78.01 153.92 31.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 2.63 109.252 -172.866 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 59.76 23.82 59.27 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.451 1.094 . . . . 2.64 111.048 -179.661 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 35.7 mmtt -140.19 -55.96 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 0.763 . . . . 6.27 109.273 -175.856 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 84.7 m-70 -99.22 158.08 15.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 2.78 109.612 -175.048 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 33.3 t -92.15 135.57 26.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.469 1.106 . . . . 1.02 109.346 -171.526 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 9.9 t -119.68 134.91 61.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.69 109.251 170.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 26.7 p90 -148.13 29.68 0.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 3.31 110.986 -174.454 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -176.31 160.37 28.06 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.471 1.107 . . . . 0.82 110.999 176.835 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 131' ' ' LYS . . . . . 0.42 ' NZ ' ' OE2' ' A' ' 23' ' ' GLU . 0.4 OUTLIER -147.43 121.82 9.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 0.766 . . . . 2.74 109.332 179.073 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 68.5 t -60.31 118.26 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.09 109.284 -178.455 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 5.2 ttpm? -87.1 -47.54 8.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 3.31 109.285 178.051 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 37.5 mt-10 -140.14 149.16 42.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 2.7 110.285 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 111.61 5.32 26.05 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.499 1.124 . . . . 0.76 111.001 177.458 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.22 -35.11 62.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 1.44 111.036 177.787 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 14.5 p-10 -67.27 -29.44 69.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.425 1.078 . . . . 3.19 109.332 -178.877 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 31.6 mm -77.32 -36.88 24.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.559 1.162 . . . . 0.88 109.308 178.456 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 66.3 t -63.83 -34.81 70.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.97 109.292 175.242 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -73.15 -33.66 65.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 3.78 110.317 177.774 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.48 -58.23 7.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.96 109.289 -179.219 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 20.4 ptm -62.61 -22.73 66.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 1.94 110.98 -174.836 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -66.69 -41.23 88.38 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.497 1.123 . . . . 2.33 110.313 176.093 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 75.1 ttt180 -55.93 -28.87 58.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.443 1.089 . . . . 6.59 110.269 -174.705 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 96.0 m-85 -96.92 28.85 3.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 2.7 110.973 -176.683 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -100.76 -149.98 23.88 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.447 1.092 . . . . 1.7 111.04 173.947 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 8.0 m -143.68 -88.85 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 0.757 . . . . 2.97 109.983 177.214 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 78.7 ttt180 -174.61 -53.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 8.81 110.298 -175.737 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 18.8 p-10 -71.59 -32.33 67.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 4.11 109.261 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 129.79 62.03 0.1 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.516 1.135 . . . . 2.36 111.032 179.729 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 15.2 ttmm -146.96 143.18 28.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 0.754 . . . . 5.12 109.264 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 34.6 p -88.52 150.66 22.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 2.84 110.428 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 21.3 p -72.96 -18.34 61.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.105 . . . . 3.94 109.985 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -149.74 -91.31 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 4.99 109.291 173.349 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 18.4 mttt -154.59 137.92 15.78 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.576 1.173 . . . . 4.19 109.333 178.876 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 10.9 mm -116.89 102.11 13.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 1.71 109.331 178.745 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 45.8 p -101.86 132.19 47.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.424 1.077 . . . . 2.67 110.415 -167.315 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 79.6 mt -78.55 98.57 2.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 1.8 109.283 170.218 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -61.12 -51.91 67.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 1.15 109.299 -175.79 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -176.29 157.1 1.7 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 3.04 109.311 -179.634 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 161' ' ' CYS . . . . . 0.534 ' HB2' ' CZ ' ' A' ' 48' ' ' TYR . 0.0 OUTLIER -138.43 167.85 21.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 2.37 108.341 176.317 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -157.55 164.22 32.94 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.563 1.164 . . . . 1.37 111.039 -178.707 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 40.9 tt0 -109.07 132.13 54.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 0.758 . . . . 3.11 110.336 -177.307 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.9 mt -114.98 76.04 0.97 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 1.67 109.236 -179.718 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 31.3 tp10 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 7.28 110.313 179.666 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' ASN . . . . . 0.491 ' C ' ' OD1' ' A' ' 3' ' ' ASN . 4.9 p30 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.317 -0.623 . . . . 4.09 109.317 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 145.82 31.81 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.525 1.803 . . . . 1.35 111.037 173.437 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.454 HG23 ' O ' ' A' ' 22' ' ' PHE . 43.0 m -118.94 144.01 46.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.38 110.437 173.71 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 19.7 m -136.61 170.39 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 1.46 109.329 -178.879 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 16.6 p90 -162.68 164.74 26.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 3.07 111.006 -178.526 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.518 ' CZ ' HD11 ' A' ' 10' ' ' ILE . 8.2 p90 -154.97 160.05 40.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 4.73 110.959 177.837 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.446 ' C ' HD12 ' A' ' 10' ' ' ILE . 6.4 t70 -102.48 147.83 26.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 2.63 109.321 -172.526 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.55 HD12 ' N ' ' A' ' 10' ' ' ILE . 3.6 mp -114.78 131.2 67.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 1.2 109.293 175.302 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -116.47 118.86 33.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 1.03 109.322 -178.203 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 90.1 t -99.23 96.15 4.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.484 1.115 . . . . 1.51 109.365 177.934 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 15.4 m-20 52.94 83.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 2.41 109.251 178.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.92 41.79 10.9 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.487 1.117 . . . . 1.78 111.052 174.662 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -154.79 127.39 4.04 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.495 0.762 . . . . 2.89 110.327 177.37 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 114.71 4.09 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.443 1.76 . . . . 1.3 110.993 179.513 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 25.7 tp -80.81 -43.9 19.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 1.99 109.256 -178.562 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 162.33 -169.38 37.63 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.471 1.107 . . . . 0.85 111.035 -178.209 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.41 ' NH1' ' OD2' ' A' ' 9' ' ' ASP . 6.2 mtm-85 -125.81 147.44 49.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 0.767 . . . . 5.31 110.273 -176.789 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 85.1 t -124.99 136.46 60.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 2.39 109.357 175.636 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 91.5 p -117.67 167.95 10.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 2.57 109.955 -174.331 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' PHE . . . . . 0.454 ' O ' HG23 ' A' ' 5' ' ' THR . 80.9 m-85 -145.95 134.4 21.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 2.49 110.987 178.514 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLU . . . . . 0.488 ' O ' ' C ' ' A' ' 24' ' ' LEU . 32.9 mt-10 -66.77 -12.52 59.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 3.04 110.234 -179.313 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.488 ' C ' ' O ' ' A' ' 23' ' ' GLU . 1.0 OUTLIER 31.04 84.31 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 2.75 109.33 -175.865 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 28.8 m-85 -72.43 76.93 1.04 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 2.0 111.007 179.296 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -79.86 -6.03 56.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.97 109.333 177.565 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.3 t70 -47.66 -57.19 5.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.549 1.156 . . . . 2.26 109.327 -176.439 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.577 ' HD3' HD11 ' A' ' 90' ' ' LEU . 10.7 ptmm? -106.85 -6.99 17.31 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.548 1.155 . . . . 6.53 109.31 -168.017 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -141.35 69.54 26.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 1.18 109.329 179.859 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 58.03 4.72 Favored 'Trans proline' 0 C--N 1.361 1.219 0 O-C-N 124.519 1.8 . . . . 2.7 111.007 175.952 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 32.7 ttmt -158.25 -53.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 3.63 109.265 178.526 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -55.22 -44.93 75.88 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 1.35 110.44 170.335 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.65 -35.43 72.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.83 109.34 -179.519 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.1 tm-20 -57.31 -50.48 72.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 3.85 110.348 -177.48 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 21.5 m-80 -50.99 -58.3 6.4 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.467 1.105 . . . . 2.85 109.286 179.728 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 18.2 t80 -60.49 -38.6 84.8 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 3.65 111.031 -176.773 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.8 ttt180 -64.5 -39.84 94.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 4.73 110.301 -178.457 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -67.63 -36.38 80.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.89 109.335 -177.556 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 68.4 mt -77.63 -4.49 46.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 1.31 109.268 -174.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.0 -2.41 58.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 2.29 110.032 174.042 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.493 ' O ' ' C ' ' A' ' 42' ' ' GLY . 12.4 t -155.75 27.78 0.38 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 2.54 110.434 -179.388 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 42' ' ' GLY . . . . . 0.493 ' C ' ' O ' ' A' ' 41' ' ' THR . . . -34.01 -77.6 0.04 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.476 1.11 . . . . 2.57 110.956 -166.513 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 21.9 mm-40 47.45 29.85 1.46 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.46 0.741 . . . . 8.14 110.327 -167.4 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.14 30.34 0.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 4.25 109.285 -175.634 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 138.31 -58.16 0.63 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.481 1.113 . . . . 4.45 110.964 -179.131 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 29.2 p90 -171.51 -171.55 0.94 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.539 0.788 . . . . 4.07 111.028 -177.484 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 141.57 105.43 0.57 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.566 1.166 . . . . 3.02 110.988 177.357 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 19.0 m-85 42.94 62.7 1.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 0.731 . . . . 6.69 110.968 174.559 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 14.9 tppt? -159.51 92.85 1.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 2.57 109.339 178.32 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 111.84 -16.38 25.81 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.444 1.09 . . . . 2.71 110.975 179.031 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.69 153.93 41.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 4.38 109.997 -179.715 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 52' ' ' CYS . . . . . 0.634 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 8.2 p -143.99 96.73 2.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 3.75 108.301 -177.637 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.634 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 32.1 p90 45.31 -173.93 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.415 1.072 . . . . 7.21 111.051 177.256 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' HIS . . . . . 0.444 ' CG ' ' O ' ' A' ' 54' ' ' HIS . 5.1 t-160 -173.28 69.93 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 4.01 109.626 179.369 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 4.2 ttm-85 75.81 107.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 4.95 110.29 -179.569 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 39.2 mt -117.67 129.54 73.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.77 109.306 178.638 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.691 HG23 ' HD2' ' A' ' 58' ' ' PRO . 70.1 mt -135.06 137.23 26.53 Favored Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.543 1.152 . . . . 0.87 109.281 -173.76 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' PRO . . . . . 0.691 ' HD2' HG23 ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.06 117.94 5.08 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.44 1.758 . . . . 1.7 110.947 -167.864 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.1 38.36 47.58 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.504 1.127 . . . . 0.87 111.055 176.487 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -144.17 -65.18 0.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 0.739 . . . . 1.93 111.031 177.002 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.517 ' HG3' ' CD2' ' A' ' 113' ' ' PHE . 2.7 tmm? -169.96 146.43 3.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 1.87 111.061 -169.172 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 62' ' ' CYS . . . . . 0.537 ' SG ' ' SD ' ' A' ' 142' ' ' MET . 14.3 p -118.17 123.44 45.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 2.64 108.274 159.018 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -104.6 164.2 11.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.116 . . . . 5.53 110.326 -173.098 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -131.43 143.33 14.8 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 2.73 111.011 176.817 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -149.1 148.01 18.98 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 110.97 -0.852 . . . . 3.21 110.97 179.354 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 6.9 t0 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.56 0.8 . . . . 7.88 109.242 -172.373 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.0 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.006 -0.368 . . . . 2.06 110.006 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 10.2 pt -78.33 -15.11 13.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 1.7 109.303 -177.013 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 44.4 m-85 -87.54 -6.72 58.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.463 1.102 . . . . 2.61 110.947 -177.912 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 118.72 69.68 0.34 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.534 1.146 . . . . 3.06 110.965 175.597 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 83.47 -39.75 0.08 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.469 0.746 . . . . 3.18 110.304 170.279 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -153.53 174.41 14.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 4.87 109.262 178.852 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -153.91 173.26 16.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 2.53 111.012 179.465 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -65.34 179.53 0.75 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 4.67 110.304 -170.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -109.87 -161.48 0.76 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.608 1.193 . . . . 3.33 109.277 177.04 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.401 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 0.5 OUTLIER -149.12 -72.59 0.19 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 4.65 110.296 -179.369 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 87' ' ' ASN . . . . . 0.401 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 3.3 p30 179.3 172.02 0.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 2.19 109.244 -174.689 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 64.7 m-85 -117.69 42.68 2.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 1.88 111.04 177.52 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 37.0 mt -60.2 -42.3 89.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 1.26 109.323 178.188 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.577 HD11 ' HD3' ' A' ' 28' ' ' LYS . 5.2 mp -77.28 161.13 28.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 2.25 109.272 176.477 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 11.6 mtpp -134.38 179.62 6.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 3.71 109.341 -175.607 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 12.9 m80 -99.69 87.83 3.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 2.16 109.535 176.933 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.9 p -67.59 -42.46 82.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.87 110.352 -176.556 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 173.72 -144.58 7.74 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.398 1.061 . . . . 0.53 110.959 -178.077 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 150.19 38.07 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.481 1.779 . . . . 0.72 110.99 -176.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 100.32 -24.88 30.41 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.418 1.074 . . . . 2.09 111.02 178.715 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.0 mm -63.45 142.62 16.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 0.94 109.312 -177.574 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.3 tt -114.83 114.72 25.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 2.25 109.268 175.498 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 99' ' ' SER . . . . . 0.448 ' HG ' ' HD1' ' A' ' 113' ' ' PHE . 3.5 p -109.42 173.13 6.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.155 . . . . 1.98 109.968 -179.245 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 22.1 mmm -118.33 127.79 54.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 1.89 110.958 179.494 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -77.46 147.45 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 1.74 109.285 176.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 2.8 p30 -157.92 146.8 19.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 2.95 109.248 -177.041 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -105.09 19.17 21.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 2.22 109.309 -179.666 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 146.41 -165.54 28.27 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.477 1.11 . . . . 2.05 110.958 -175.151 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.98 123.91 8.25 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.441 1.759 . . . . 2.46 111.004 -179.68 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.8 m120 66.45 42.72 2.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 3.54 109.294 174.439 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 26.7 p -118.47 -2.36 11.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.556 1.16 . . . . 2.69 110.383 176.265 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 69.5 m-80 -54.82 116.77 2.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 3.8 109.284 179.053 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -116.77 37.32 3.41 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.487 1.117 . . . . 2.66 110.974 -177.424 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 15.4 m 61.53 27.64 17.1 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.486 0.757 . . . . 3.74 110.067 174.847 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.0 mp0 -91.73 73.99 5.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 4.67 110.286 173.662 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 30.4 p90 -62.41 168.35 3.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.146 . . . . 3.03 111.018 -176.153 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.517 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 16.2 t80 -150.52 112.73 4.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 5.4 110.992 -173.463 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 21.6 mt -82.48 141.59 14.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 1.38 109.361 -179.866 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 6.5 m -100.61 135.58 41.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.47 1.106 . . . . 1.57 108.31 176.262 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.6 m -116.01 15.67 16.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 1.69 110.435 171.182 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.89 176.43 3.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.417 1.073 . . . . 0.67 109.234 178.385 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 118' ' ' LYS . . . . . 0.466 ' NZ ' ' OE1' ' A' ' 120' ' ' GLU . 31.8 tttm -68.33 124.89 24.75 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.479 1.112 . . . . 3.61 109.307 178.384 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 2.2 p -126.9 78.33 1.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.429 1.081 . . . . 0.81 110.36 -178.445 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 120' ' ' GLU . . . . . 0.466 ' OE1' ' NZ ' ' A' ' 118' ' ' LYS . 10.7 pt-20 -80.53 -19.28 46.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 3.86 110.315 -173.057 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 4.8 p90 -85.31 -5.76 59.29 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.938 -1.134 . . . . 1.24 107.938 -174.879 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 96.5 mt -108.99 4.01 22.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.82 109.285 176.059 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -80.42 125.6 30.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 2.87 109.303 -178.097 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 97.63 -21.39 46.35 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.534 1.146 . . . . 2.19 111.037 179.357 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 26.9 tptp -90.04 -39.94 12.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 6.05 109.268 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 6.2 m-70 -104.79 151.52 23.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.563 1.164 . . . . 1.93 109.609 -175.915 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 85.6 t -96.86 129.83 46.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 1.17 109.281 177.83 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 70.7 t -105.62 118.06 52.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.64 109.363 179.399 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 19.7 p90 -131.93 7.67 4.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 3.43 110.977 -177.367 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -153.83 158.85 28.35 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.612 1.195 . . . . 0.79 111.007 -175.211 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -153.92 138.59 16.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 0.785 . . . . 2.6 109.316 177.56 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 74.0 t -77.0 105.76 6.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 1.21 109.25 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 6.0 ptmm? -73.2 -37.8 66.34 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.08 . . . . 3.75 109.3 175.804 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -147.45 143.36 27.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 3.01 110.278 -179.811 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 119.28 -0.74 14.43 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.467 1.104 . . . . 0.98 110.973 176.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.28 -30.47 50.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 0.789 . . . . 1.74 111.052 177.308 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.9 t-20 -66.25 -39.06 89.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 2.98 109.291 177.358 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 30.2 mm -72.49 -32.86 43.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.92 109.299 -178.78 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 37.1 t -63.99 -49.07 83.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 1.03 109.288 174.814 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -59.85 -33.5 71.87 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.561 1.163 . . . . 3.63 110.316 178.67 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -67.65 -48.56 66.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 0.86 109.236 -178.565 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 142' ' ' MET . . . . . 0.537 ' SD ' ' SG ' ' A' ' 62' ' ' CYS . 6.4 ptm -73.25 -15.78 61.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 1.71 111.021 -178.019 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -84.81 -1.03 55.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 3.96 110.288 176.435 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.88 -44.03 12.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 6.37 110.309 176.359 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 40.3 m-85 -66.78 -51.03 60.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 2.99 110.983 -177.687 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -86.93 137.26 14.63 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.536 1.147 . . . . 3.18 111.046 169.864 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 147' ' ' SER . . . . . 0.428 ' HA ' ' CG ' ' A' ' 58' ' ' PRO . 3.9 m 174.64 -67.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.753 . . . . 5.5 109.986 -160.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 33.0 ttt-85 -72.33 -70.8 0.32 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 9.85 110.289 -166.053 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.2 p-10 -105.55 47.34 0.88 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 4.19 109.318 -163.299 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 150' ' ' GLY . . . . . 0.465 ' O ' ' CB ' ' A' ' 151' ' ' LYS . . . 55.58 84.53 0.03 OUTLIER Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.466 1.104 . . . . 2.52 111.012 -178.239 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 151' ' ' LYS . . . . . 0.465 ' CB ' ' O ' ' A' ' 150' ' ' GLY . 6.4 pttt 85.83 158.82 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.558 0.799 . . . . 3.75 109.289 178.936 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 11.3 t -77.11 -172.17 2.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 3.37 110.371 -173.603 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 22.9 m -134.56 62.16 1.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 5.29 109.988 179.238 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -159.29 -151.56 0.27 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.461 1.101 . . . . 4.07 109.305 -177.003 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 97.3 mttt -123.3 85.35 2.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 4.8 109.326 -176.384 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 19.8 mt -95.74 98.19 7.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.158 . . . . 1.77 109.282 169.945 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 6.4 p -119.16 154.63 32.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 1.76 110.435 -172.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 96.7 mt -86.57 112.92 23.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.137 . . . . 1.3 109.291 177.926 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -64.04 -59.31 4.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 1.2 109.322 -179.419 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 26.0 m-20 -156.09 169.5 24.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 3.57 109.288 -177.223 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 5.6 p -129.59 161.87 29.54 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 2.7 108.278 179.751 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -137.81 171.92 23.07 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.495 1.122 . . . . 1.66 111.005 -179.062 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -147.28 115.14 6.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 3.27 110.355 -179.185 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 3.6 mt -87.63 73.26 9.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.63 109.299 -177.478 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.16 . . . . 5.45 110.193 -179.412 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 66.1 m-20 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.219 -0.66 . . . . 2.76 109.219 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 164.05 34.15 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.436 1.756 . . . . 1.73 111.029 -178.482 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 28.3 m -122.1 139.07 54.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.584 1.177 . . . . 1.26 110.461 -179.45 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 6.3 m -128.96 164.96 29.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.45 109.291 -178.077 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 26.1 p90 -118.0 156.03 29.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.09 . . . . 2.83 110.999 176.304 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.494 ' CE2' HD11 ' A' ' 10' ' ' ILE . 14.2 t80 -145.81 105.57 3.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 4.2 110.946 -172.62 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.409 ' C ' HD12 ' A' ' 10' ' ' ILE . 7.5 t0 -96.44 129.35 43.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 2.11 109.297 -170.457 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.494 HD11 ' CE2' ' A' ' 8' ' ' PHE . 1.7 mp -108.2 138.87 32.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 1.44 109.268 178.594 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -120.66 125.57 48.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.95 109.334 177.811 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.517 HG22 ' CD1' ' A' ' 156' ' ' ILE . 42.3 t -108.41 99.02 7.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.605 1.191 . . . . 0.94 109.314 177.358 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 88.5 m-20 50.94 83.03 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 2.58 109.286 179.162 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.45 43.99 10.82 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.554 1.158 . . . . 1.28 111.027 174.863 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -154.98 119.69 2.56 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.562 0.801 . . . . 3.52 110.288 177.712 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.92 114.03 3.93 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.433 1.754 . . . . 0.9 111.009 178.622 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 26.9 tp -75.78 -43.82 44.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 2.27 109.349 -178.202 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 151.44 -176.3 29.94 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.51 1.131 . . . . 0.83 110.968 -178.802 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -112.15 132.1 55.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 0.772 . . . . 4.91 110.364 -177.76 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 54.3 t -84.99 -60.88 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.418 1.074 . . . . 2.94 109.23 -176.567 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 74.15 137.58 0.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 2.16 109.997 178.106 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 52.6 m-85 -133.61 163.08 30.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.569 1.168 . . . . 1.99 110.96 -178.38 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -112.72 130.28 56.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 2.3 110.288 172.015 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 33.2 mt -102.32 110.93 23.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 2.49 109.292 -174.88 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -77.19 77.5 3.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 2.39 111.026 -179.428 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.85 -19.7 57.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.89 109.351 -179.388 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.0 t70 -54.69 -42.44 71.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 2.57 109.289 -179.883 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 44.4 mttm -101.21 -38.12 8.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 3.04 109.271 -171.016 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.3 m -138.4 84.96 18.65 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.88 109.285 -177.024 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -28.71 8.95 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.453 1.764 . . . . 2.46 110.985 -176.812 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 60.1 mttp -63.93 -58.88 5.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 1.125 . . . . 4.31 109.358 -177.711 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -62.43 -38.77 91.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.586 1.179 . . . . 1.12 110.444 -178.59 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.26 -42.62 96.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 1.147 . . . . 0.77 109.251 -177.758 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 17.8 tt0 -62.62 -42.99 99.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 2.86 110.265 -176.522 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 55.3 t30 -51.02 -46.61 61.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 2.87 109.28 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 8.8 t80 -72.48 -39.45 67.7 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.142 . . . . 3.64 110.938 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.7 ttp180 -54.91 -45.07 74.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 6.39 110.32 179.416 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.76 -33.06 75.08 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.487 1.117 . . . . 0.9 109.272 -174.677 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 66.3 mt -75.18 -4.85 41.21 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.526 1.141 . . . . 1.56 109.361 -176.408 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 5.6 t -105.12 -43.56 5.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.452 1.095 . . . . 2.75 109.991 172.107 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.657 HG23 ' O ' ' A' ' 41' ' ' THR . 9.8 t -138.73 86.1 2.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 4.58 110.356 176.642 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' GLY . . . . . 0.571 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -146.99 86.92 0.16 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 3.46 110.974 -175.607 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 48.5 mm-40 -59.13 -23.51 62.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 0.808 . . . . 6.81 110.317 166.65 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.15 -25.19 17.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 4.01 109.301 179.533 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 45' ' ' GLY . . . . . 0.668 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -122.23 15.54 8.75 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 5.31 111.028 -170.65 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.668 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 28.2 p90 44.11 -174.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 2.95 110.941 -179.688 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -114.71 167.24 12.27 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.445 1.091 . . . . 2.6 111.001 -176.118 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' TYR . . . . . 0.505 ' O ' ' C ' ' A' ' 49' ' ' LYS . 0.9 OUTLIER -62.75 -67.6 0.41 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 0.751 . . . . 7.61 110.998 -178.977 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 49' ' ' LYS . . . . . 0.505 ' C ' ' O ' ' A' ' 48' ' ' TYR . 40.4 mttm 28.34 47.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 2.81 109.302 -172.354 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.47 ' O ' ' C ' ' A' ' 51' ' ' SER . . . -74.06 71.98 1.4 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.464 1.102 . . . . 4.21 110.998 178.828 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' SER . . . . . 0.47 ' C ' ' O ' ' A' ' 50' ' ' GLY . 50.0 m -33.57 126.43 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 0.778 . . . . 5.13 109.99 179.385 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 79.43 -168.06 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 4.35 108.321 174.445 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 11.6 p90 -150.82 163.23 39.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 7.43 111.002 -173.399 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 76.3 m80 -63.48 -85.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.614 1.197 . . . . 3.12 109.669 177.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -166.47 135.62 3.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 4.04 110.241 178.038 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 38.8 mt -101.25 135.26 38.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 1.16 109.272 -175.747 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.416 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 66.9 mt -127.33 128.23 24.09 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.95 109.242 174.283 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' PRO . . . . . 0.416 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -74.99 127.15 10.46 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.448 1.762 . . . . 1.02 111.007 -177.36 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 77.26 44.41 13.55 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.552 1.158 . . . . 0.85 110.975 178.396 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.476 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 3.5 t80 -155.48 -66.79 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.587 0.816 . . . . 1.98 110.992 173.45 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.476 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -174.69 164.03 3.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 1.38 111.076 -176.418 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 86.0 m -131.91 171.09 13.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 2.4 108.325 172.034 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 1.6 pm0 -161.98 172.88 15.25 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.111 . . . . 5.93 110.328 177.598 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -81.08 -128.26 0.87 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.495 1.122 . . . . 3.59 111.004 177.948 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -152.67 -168.86 17.27 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.988 -0.845 . . . . 3.06 110.988 -174.07 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.413 0.713 . . . . 5.53 109.309 177.574 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 7.9 p . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.01 -0.367 . . . . 2.44 110.01 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 3.9 pt -68.1 -22.83 28.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 2.57 109.285 179.353 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 74.4 m-85 -89.56 -8.48 52.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.528 1.143 . . . . 2.98 110.979 -177.574 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 139.17 -178.42 19.53 Favored Glycine 0 CA--C 1.528 0.88 0 O-C-N 124.486 1.116 . . . . 2.86 111.044 179.235 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 30.3 tt0 -54.29 -34.78 61.63 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.417 0.716 . . . . 3.39 110.356 177.417 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 27.2 mttp -144.27 162.8 35.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 4.02 109.339 177.716 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 17.4 p90 -162.97 158.17 21.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.145 . . . . 2.17 111.059 169.931 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.2 pm0 -60.29 164.97 3.83 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 3.35 110.263 -169.239 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -94.27 148.42 22.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 3.29 109.313 177.529 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 4.6 mp0 -72.4 -73.99 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 4.27 110.329 -174.229 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 15.8 p30 -168.61 177.88 4.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.158 . . . . 2.22 109.324 -175.466 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 69.4 m-85 -118.37 41.15 3.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 2.09 111.046 177.699 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 77.7 mt -60.93 -44.65 98.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.128 . . . . 0.85 109.273 178.659 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mp -81.13 165.97 21.1 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.503 1.127 . . . . 2.23 109.284 178.933 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 24.4 pttm -143.35 -179.94 6.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 4.82 109.21 -177.042 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 9.2 m80 -97.14 96.0 8.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 2.11 109.612 179.083 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 18.3 p -74.78 -41.29 60.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.88 110.408 -177.887 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 171.47 -140.55 5.93 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.476 1.11 . . . . 0.51 111.068 -179.508 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 153.12 41.53 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.469 1.773 . . . . 0.68 111.035 -178.668 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 83.45 29.72 32.24 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.511 1.132 . . . . 0.74 111.021 176.669 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.6 mm -117.27 133.15 64.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 0.763 . . . . 0.78 109.285 -177.041 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 6.2 tt -97.6 102.23 13.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 2.11 109.26 -179.75 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 12.8 t -104.43 174.39 5.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 1.8 110.027 -173.791 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 5.7 tpt -126.45 140.0 52.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.155 . . . . 2.2 111.037 -174.088 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 101' ' ' ALA . . . . . 0.438 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -95.69 -96.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 2.73 109.306 -172.572 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 102' ' ' ASN . . . . . 0.438 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 8.0 m-20 78.66 120.55 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.413 1.07 . . . . 4.4 109.289 177.753 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -78.78 59.86 2.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 1.52 109.34 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 117.54 -178.54 17.04 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.444 1.09 . . . . 1.24 110.99 -178.833 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 136.25 20.05 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.445 1.761 . . . . 1.48 110.994 179.401 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 63.1 40.24 9.22 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.567 1.167 . . . . 3.06 109.294 171.66 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 9.5 p -118.54 1.35 11.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 2.96 110.443 170.415 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 108' ' ' ASN . . . . . 0.446 ' OD1' ' C ' ' A' ' 108' ' ' ASN . 13.8 t-20 -58.18 115.41 2.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.142 . . . . 4.52 109.329 179.71 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -121.75 -61.67 0.22 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.49 1.119 . . . . 2.57 110.968 175.009 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 3.7 m -167.26 77.82 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 0.783 . . . . 3.21 109.975 175.656 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 5.4 pm0 -154.35 98.71 2.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 5.27 110.307 -176.678 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -123.92 150.16 45.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 4.18 110.998 -178.02 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 29.8 m-85 -130.55 133.2 46.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 5.08 111.019 -174.619 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 3.9 mt -94.87 131.26 42.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 1.07 109.31 -179.116 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 64.7 m -94.16 136.62 34.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 1.36 108.314 -175.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 36.0 p -111.68 20.39 17.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 2.39 110.48 176.814 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.75 170.28 3.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.67 109.27 -172.13 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 31.3 tttp -80.0 85.56 5.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 3.89 109.309 -176.647 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 72.9 p -93.44 85.34 4.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 1.09 110.381 175.73 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -103.74 14.77 30.29 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.449 1.093 . . . . 2.75 110.293 -170.189 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 17.1 p90 -100.46 1.77 41.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 1.07 107.994 173.238 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 20.2 mt -111.13 -7.55 14.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 1.4 109.287 175.941 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 37.7 t70 -51.83 -61.41 2.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.424 1.078 . . . . 2.3 109.317 -163.17 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -77.83 -8.38 87.28 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.46 1.1 . . . . 1.99 111.03 -170.649 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.3 mmmm -101.29 -8.52 22.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 5.44 109.357 -176.323 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -125.09 170.69 10.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 2.08 109.593 -175.37 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 2.2 t -125.67 137.76 56.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 1.08 109.337 179.762 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 3.2 t -115.88 134.16 60.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.8 109.278 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 21.0 p90 -153.75 28.82 0.48 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 3.44 110.982 -173.903 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 176.21 174.83 43.06 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.546 1.154 . . . . 0.69 111.042 178.562 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 10.4 pttp -153.2 170.91 19.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 0.734 . . . . 3.32 109.352 179.744 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 70.6 t -79.23 143.91 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 1.31 109.322 176.202 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 19.5 ttpt -87.85 -76.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 5.59 109.304 -178.552 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 51.7 mt-10 -148.84 55.76 1.01 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 2.97 110.276 -176.881 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -144.05 26.53 2.04 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.442 1.089 . . . . 0.92 110.978 -176.768 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 88.7 mmm -59.92 -39.52 85.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 0.756 . . . . 1.92 111.021 178.856 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -63.84 -37.17 86.39 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.541 1.151 . . . . 3.05 109.29 -179.258 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 32.6 mm -70.92 -40.76 76.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.13 . . . . 1.14 109.32 -177.03 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 42.6 t -66.82 -46.38 85.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.88 109.275 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -67.4 -39.73 85.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 3.57 110.23 -176.098 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.53 -35.26 72.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.457 1.098 . . . . 1.38 109.249 178.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 16.8 ttp -61.79 -26.33 68.03 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.415 1.072 . . . . 1.71 110.987 -176.838 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 76.2 mt-10 -69.0 -21.1 64.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 2.74 110.267 -176.95 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 7.5 ptm180 -65.11 -22.82 67.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 7.16 110.302 -177.121 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 41.0 m-85 -86.34 -25.75 25.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 3.37 111.021 179.269 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -65.48 168.78 30.32 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.454 1.096 . . . . 2.05 111.009 176.206 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 11.3 m -153.98 -77.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 0.77 . . . . 3.49 109.995 -177.241 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 54.8 ttm-85 -167.46 -44.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 6.91 110.249 -170.668 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 9.7 p30 -65.21 -14.02 59.65 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.503 1.127 . . . . 3.19 109.287 -179.198 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 99.89 -36.56 4.03 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.498 1.123 . . . . 2.75 110.989 171.11 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 151' ' ' LYS . . . . . 0.419 ' O ' ' C ' ' A' ' 152' ' ' THR . 5.5 tppt? -102.38 51.93 0.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.564 0.803 . . . . 4.71 109.356 -173.633 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 152' ' ' THR . . . . . 0.419 ' C ' ' O ' ' A' ' 151' ' ' LYS . 48.1 p 38.17 -149.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 3.07 110.408 177.372 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 93.6 p -133.52 17.58 3.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 3.58 110.065 169.673 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 88.8 mttt -139.37 -119.41 0.13 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 4.62 109.218 -178.406 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 21.9 tttp -157.43 137.17 12.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 4.92 109.322 179.074 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 156' ' ' ILE . . . . . 0.517 ' CD1' HG22 ' A' ' 12' ' ' VAL . 19.4 mm -124.98 96.68 3.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.578 1.174 . . . . 1.7 109.308 179.281 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 55.5 p -109.01 142.13 40.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 1.68 110.437 -171.489 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 77.6 mt -73.22 115.95 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 2.04 109.304 170.163 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -75.91 -62.3 1.64 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 1.43 109.294 179.334 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 21.4 m-20 -158.3 164.91 35.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.133 . . . . 3.55 109.31 -176.71 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.9 p -150.03 152.22 34.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 2.0 108.248 177.806 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -174.2 169.2 42.18 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.53 1.144 . . . . 1.53 110.989 -179.355 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 32.5 tt0 -91.68 143.65 26.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 0.758 . . . . 3.01 110.253 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 20.7 mt -86.46 63.29 7.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.105 . . . . 2.89 109.226 178.214 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.102 . . . . 6.9 110.311 -179.087 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.284 -0.636 . . . . 3.68 109.284 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 142.88 28.68 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.553 1.818 . . . . 1.76 111.071 -178.635 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 91.0 m -84.07 156.45 22.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 1.47 110.391 -174.422 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 10.4 m -126.9 131.62 70.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 1.37 109.309 168.81 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 24.0 p90 -90.5 143.73 26.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.102 . . . . 2.76 110.965 -174.011 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -138.53 112.39 8.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 3.1 110.975 179.875 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.447 ' HB3' ' HB3' ' A' ' 159' ' ' ALA . 9.9 t0 -95.81 127.6 41.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 2.35 109.338 -175.247 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.7 mp -102.48 135.79 37.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 1.4 109.334 -177.733 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -128.15 122.36 31.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 1.3 109.335 175.095 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.422 HG23 HD23 ' A' ' 17' ' ' LEU . 52.1 t -107.42 102.41 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 1.34 109.256 -179.033 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 46.24 83.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 2.86 109.238 -176.041 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.54 46.24 8.7 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.446 1.091 . . . . 2.11 111.036 174.818 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -153.73 104.13 2.51 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.531 0.783 . . . . 4.18 110.298 177.15 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 114.84 4.12 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.469 1.773 . . . . 1.4 110.992 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.422 HD23 HG23 ' A' ' 12' ' ' VAL . 4.5 mm? -74.22 -44.85 51.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 2.1 109.25 178.804 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 151.08 -168.14 30.7 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.518 1.136 . . . . 1.18 111.024 -177.32 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtt-85 -112.24 126.33 55.12 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.485 0.756 . . . . 4.63 110.299 -176.377 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 75.8 t -84.2 -66.06 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 3.01 109.247 -176.875 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.1 m 79.49 133.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.137 . . . . 2.11 110.003 171.723 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -122.32 133.47 54.67 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.48 1.113 . . . . 2.74 111.023 179.203 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -61.96 -19.33 62.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 3.64 110.309 -175.403 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.6 mp 42.64 91.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 2.81 109.309 -170.409 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -71.57 73.39 0.76 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.098 . . . . 2.3 111.034 176.821 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.38 -20.13 59.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 1.3 109.261 -179.516 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 15.3 t0 -59.97 -36.01 76.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 2.76 109.251 -179.471 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.7 mptt -89.21 -44.93 9.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 3.94 109.326 -176.003 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.7 m -137.11 83.83 26.43 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 1.1 109.264 -176.639 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -31.71 5.99 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.549 1.815 . . . . 2.36 111.03 -177.721 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.01 -38.22 82.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 4.87 109.272 -175.46 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 22.6 m -75.6 -41.38 54.62 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 1.11 110.322 179.423 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.16 -31.07 72.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 1.14 109.271 179.794 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 42.3 tt0 -44.82 -55.51 5.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 4.2 110.265 -177.724 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.5 m120 -52.03 -63.59 1.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 2.96 109.314 -177.749 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' PHE . . . . . 0.505 ' CD2' ' CE2' ' A' ' 129' ' ' PHE . 70.7 m-85 -61.16 -28.94 69.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 5.84 111.005 -172.323 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 24.0 tpp180 -64.41 -46.78 81.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.091 . . . . 5.33 110.267 176.144 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -63.88 -38.09 89.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 1.23 109.3 177.869 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 78.5 mt -66.17 -37.6 86.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.435 1.085 . . . . 1.59 109.336 -177.754 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 38.0 t -58.79 -58.19 9.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 2.42 109.997 -175.167 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.3 m -79.42 -26.19 41.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 2.56 110.386 -178.892 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' GLY . . . . . 0.527 ' O ' ' C ' ' A' ' 43' ' ' GLU . . . 109.08 -62.87 0.28 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.464 1.103 . . . . 2.87 111.001 -172.94 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' GLU . . . . . 0.527 ' C ' ' O ' ' A' ' 42' ' ' GLY . 35.2 mt-10 29.52 66.44 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 0.748 . . . . 7.46 110.317 178.64 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.499 ' HB3' ' O ' ' A' ' 43' ' ' GLU . 8.5 ttpt 77.94 -41.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 4.0 109.276 171.915 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' GLY . . . . . 0.629 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -93.07 37.88 3.29 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.502 1.126 . . . . 4.87 111.014 -167.239 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.629 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 36.3 p90 45.85 -170.18 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 0.768 . . . . 2.83 111.057 173.82 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -166.6 176.47 41.73 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.541 1.15 . . . . 2.63 110.993 -178.704 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 14.4 m-30 -94.91 68.39 3.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 0.756 . . . . 7.34 110.999 -177.579 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' LYS . . . . . 0.407 ' NZ ' ' O ' ' A' ' 159' ' ' ALA . 25.3 tptt -116.29 98.77 6.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 3.64 109.283 177.354 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 133.19 -16.49 4.66 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.497 1.123 . . . . 3.26 110.999 -179.139 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.2 p -62.37 166.49 5.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 0.766 . . . . 4.05 109.985 179.406 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 52' ' ' CYS . . . . . 0.662 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 7.5 p -142.18 92.86 2.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 4.36 108.323 -177.842 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.662 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 32.2 p90 47.02 -177.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 7.85 111.065 175.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 21.1 t-160 -160.78 -58.65 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 3.01 109.661 -173.428 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -155.2 133.62 11.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 4.9 110.296 175.105 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 12.1 mt -138.66 123.53 22.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.42 1.075 . . . . 0.85 109.323 -177.761 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.419 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 85.8 mt -127.85 131.43 23.8 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.49 1.119 . . . . 0.99 109.325 174.896 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.0 123.44 7.89 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.487 1.782 . . . . 0.91 111.004 -178.849 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 78.23 43.31 13.47 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.521 1.138 . . . . 0.69 111.02 174.671 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 5.0 t80 -163.07 -69.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 0.75 . . . . 1.9 111.007 176.807 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.454 ' C ' ' SD ' ' A' ' 61' ' ' MET . 4.5 tmm? -156.7 143.82 18.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.1 . . . . 1.63 111.034 -167.638 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 48.4 t -118.78 101.45 8.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 2.33 108.289 173.549 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 48.1 tp60 -87.03 100.04 12.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.122 . . . . 4.92 110.341 178.572 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -105.06 -20.67 9.57 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.497 1.123 . . . . 3.1 111.049 -175.358 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -55.59 139.73 41.79 Favored Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.068 -0.813 . . . . 3.12 111.068 179.115 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 6.66 109.321 -173.658 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 11.2 p . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.027 -0.36 . . . . 2.89 110.027 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 7.5 pt -81.42 -16.75 12.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.408 1.068 . . . . 1.94 109.352 -175.194 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 27.9 m-85 -89.64 -9.04 51.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.41 1.069 . . . . 3.22 111.039 -177.903 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 152.48 -67.01 0.33 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.521 1.138 . . . . 3.0 110.989 177.269 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 20.8 tt0 -156.24 -45.74 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.749 . . . . 3.8 110.365 -179.16 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.408 ' HA ' ' O ' ' A' ' 108' ' ' ASN . 1.8 mppt? -135.89 173.82 11.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 3.58 109.308 173.173 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 83' ' ' PHE . . . . . 0.536 ' CD2' ' O ' ' A' ' 84' ' ' GLU . 13.4 p90 -170.56 156.67 5.49 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.528 1.142 . . . . 2.4 110.946 174.47 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.536 ' O ' ' CD2' ' A' ' 83' ' ' PHE . 47.0 mt-10 -64.58 162.2 16.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 4.14 110.3 -173.52 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 85' ' ' ASP . . . . . 0.419 ' CG ' ' N ' ' A' ' 86' ' ' GLU . 3.0 t70 -96.79 -90.16 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 5.72 109.239 -179.818 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.419 ' N ' ' CG ' ' A' ' 85' ' ' ASP . 1.8 mt-10 174.53 -67.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 4.4 110.339 -173.561 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -179.11 163.88 1.36 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 2.95 109.387 -176.5 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 43.5 m-85 -99.98 47.07 0.95 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 1.89 111.001 177.064 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 48.0 mt -61.92 -31.56 51.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 1.0 109.33 178.036 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.401 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.9 mm? -76.99 171.28 15.05 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.576 1.173 . . . . 2.65 109.384 -178.804 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 14.6 mtpp -140.63 179.09 6.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.163 . . . . 3.08 109.263 178.928 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 92' ' ' HIS . . . . . 0.473 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 2.0 m80 -113.24 93.74 4.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 2.22 109.55 179.666 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.7 p -68.99 -42.73 76.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.9 110.444 -177.069 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 170.08 -137.43 4.47 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.489 1.118 . . . . 0.56 110.963 -179.196 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 152.59 40.7 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.443 1.76 . . . . 0.62 110.962 -179.236 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 88.54 15.64 59.78 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.507 1.129 . . . . 1.13 111.069 178.129 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 8.1 mm -104.86 120.41 55.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 0.86 109.234 -178.393 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 8.6 tt -89.29 103.0 15.66 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.425 1.078 . . . . 2.12 109.271 179.651 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 18.7 t -111.21 159.41 17.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 1.83 110.012 -176.485 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 25.4 mtp -98.09 154.31 17.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 1.62 110.968 -178.874 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 101' ' ' ALA . . . . . 0.426 ' O ' ' HB2' ' A' ' 102' ' ' ASN . . . -85.13 -91.25 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 2.94 109.297 -177.613 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 102' ' ' ASN . . . . . 0.426 ' HB2' ' O ' ' A' ' 101' ' ' ALA . 3.5 m-20 77.96 114.13 0.07 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 4.11 109.36 170.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -80.51 56.8 2.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 1.46 109.33 -178.222 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 117.68 -176.14 16.03 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.484 1.115 . . . . 1.54 111.041 -177.186 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 128.68 11.69 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.454 1.765 . . . . 2.39 111.03 -178.772 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 22.4 m-20 63.33 41.14 7.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 3.92 109.299 175.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 107' ' ' THR . . . . . 0.416 ' O ' ' C ' ' A' ' 108' ' ' ASN . 10.0 p -119.98 13.6 12.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 2.89 110.414 173.037 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 108' ' ' ASN . . . . . 0.581 ' C ' ' ND2' ' A' ' 108' ' ' ASN . 0.2 OUTLIER -35.78 128.14 0.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 5.21 109.31 172.491 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -125.81 20.42 6.42 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.453 1.096 . . . . 3.25 111.024 173.815 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 2.3 m 66.48 35.72 5.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 0.778 . . . . 3.22 109.916 178.576 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 22.5 tt0 -118.56 107.29 13.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 5.48 110.34 175.842 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 46.7 p90 -111.46 162.65 14.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.552 1.157 . . . . 2.74 110.952 -179.538 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 43.7 p90 -139.69 142.15 36.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 5.22 111.03 178.067 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 22.5 mt -85.98 107.69 16.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 1.2 109.28 -179.505 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -71.64 118.77 14.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 1.95 108.24 179.49 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -103.47 25.43 9.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.41 110.409 -178.311 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -171.01 172.0 5.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.65 109.299 178.858 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 52.8 tttp -81.19 120.31 24.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 4.19 109.264 179.662 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 67.7 p -127.16 90.25 3.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 1.1 110.417 179.3 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -77.39 -13.66 59.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 3.59 110.317 -173.775 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 10.2 p90 -85.89 -9.74 56.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.84 108.035 -176.874 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.7 mt -102.9 -17.91 15.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.437 1.086 . . . . 0.83 109.345 175.726 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 13.1 t70 -57.84 -59.1 5.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 2.14 109.351 -171.617 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -87.27 59.34 4.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.469 1.106 . . . . 2.35 111.004 -174.495 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -172.7 -50.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 0.78 . . . . 4.62 109.2 -176.822 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 56.8 m-70 -94.7 163.71 13.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 2.4 109.579 -169.801 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 40.6 t -99.66 152.88 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.89 109.296 -177.489 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 128' ' ' VAL . . . . . 0.473 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 16.0 t -134.47 120.79 34.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.604 1.19 . . . . 0.88 109.285 174.087 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.505 ' CE2' ' CD2' ' A' ' 36' ' ' PHE . 20.0 p90 -129.87 2.4 4.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 3.73 110.992 -177.019 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -144.48 157.36 27.18 Favored Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.505 1.128 . . . . 1.43 111.038 -172.482 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 16.2 tttm -148.07 138.33 22.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 0.795 . . . . 2.84 109.269 177.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 78.3 t -79.78 125.63 38.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 1.06 109.267 179.019 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 8.1 ptmt -97.87 -31.68 12.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 4.74 109.327 -178.443 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 32.7 mt-10 -149.54 167.59 25.87 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.438 1.087 . . . . 2.99 110.235 -177.904 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 135' ' ' GLY . . . . . 0.401 ' HA2' HD13 ' A' ' 138' ' ' ILE . . . 78.21 27.13 58.48 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.529 1.143 . . . . 1.12 111.013 171.356 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.26 -34.77 77.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 0.803 . . . . 1.4 111.058 175.151 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 137' ' ' ASN . . . . . 0.466 ' OD1' HD12 ' A' ' 138' ' ' ILE . 10.4 p30 -84.32 -22.12 30.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 2.85 109.252 -179.1 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 138' ' ' ILE . . . . . 0.466 HD12 ' OD1' ' A' ' 137' ' ' ASN . 1.1 mp -69.26 -41.16 81.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 1.36 109.339 173.875 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 18.7 t -62.13 -47.94 90.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.14 . . . . 1.41 109.304 175.269 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -56.42 -42.91 78.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 4.78 110.301 -179.433 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.48 -35.5 68.03 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.45 1.094 . . . . 1.51 109.305 -178.095 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 35.8 ttp -84.48 -26.35 28.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 2.49 111.002 179.334 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -74.86 -29.48 61.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 2.73 110.283 -176.509 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -74.62 -6.4 48.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 8.1 110.279 -174.731 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 27.5 m-85 -101.42 6.62 42.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 3.15 111.035 177.358 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 146' ' ' GLY . . . . . 0.438 ' O ' ' CB ' ' A' ' 147' ' ' SER . . . -104.86 160.35 15.42 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.567 1.167 . . . . 1.94 111.036 171.605 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 147' ' ' SER . . . . . 0.438 ' CB ' ' O ' ' A' ' 146' ' ' GLY . 1.0 OUTLIER 160.01 178.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 0.804 . . . . 3.57 110.0 -171.803 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 60.2 ttp180 63.98 -85.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.572 1.17 . . . . 11.53 110.341 169.152 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 149' ' ' ASN . . . . . 0.418 ' N ' ' O ' ' A' ' 147' ' ' SER . 24.1 p-10 -100.77 -3.17 30.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.45 1.094 . . . . 3.99 109.378 -171.302 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 80.26 24.41 59.28 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.52 1.137 . . . . 3.05 111.003 -179.654 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 17.9 mtpp -130.99 167.85 18.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.548 0.793 . . . . 5.41 109.277 177.174 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -60.09 142.89 53.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.412 1.07 . . . . 3.6 110.409 -176.278 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 15.7 m -90.94 -5.7 55.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 4.08 110.032 174.319 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 17.6 ptmt -142.98 -152.86 0.43 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 5.04 109.308 179.152 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 60.4 mttm -111.24 108.81 18.57 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.404 1.065 . . . . 4.92 109.295 -171.066 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 156' ' ' ILE . . . . . 0.424 HD12 ' N ' ' A' ' 156' ' ' ILE . 1.7 mp -100.32 135.97 33.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 2.05 109.294 176.469 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 42.2 p -134.56 141.48 46.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 2.57 110.421 179.725 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 40.1 mt -86.09 117.36 30.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.579 1.174 . . . . 1.6 109.344 176.561 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 159' ' ' ALA . . . . . 0.447 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . . . -69.56 -51.61 33.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 1.6 109.305 -174.697 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 -175.94 156.68 1.8 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 3.82 109.27 179.193 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 19.2 m -140.32 163.04 33.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 2.41 108.345 176.425 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 173.13 -174.66 45.99 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.468 1.105 . . . . 1.27 110.974 177.424 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.0 tm0? -99.16 139.57 34.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 0.717 . . . . 3.98 110.263 -174.271 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 78.6 mt -93.42 107.64 19.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 1.41 109.328 174.937 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 12.4 pt-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 7.0 110.296 177.96 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 60.1 m-80 . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.281 -0.637 . . . . 2.89 109.281 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 167.53 26.84 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.481 1.779 . . . . 1.87 110.945 177.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 23.7 m -115.62 159.2 21.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 1.59 110.455 -172.121 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.5 m -137.25 173.28 13.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 1.42 109.317 174.519 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 7.1 p90 -166.53 154.46 10.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 2.51 111.024 179.465 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' ' CE1' ' A' ' 22' ' ' PHE . 47.4 p90 -160.99 160.04 30.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 3.92 111.024 173.343 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 19.5 t70 -96.88 146.33 25.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 2.55 109.311 -173.032 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.513 ' N ' HD12 ' A' ' 10' ' ' ILE . 4.0 mp -111.45 121.86 64.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 1.53 109.325 174.668 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -111.53 126.58 55.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.57 1.169 . . . . 1.02 109.293 -177.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 54.6 t -103.29 97.92 6.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 1.23 109.281 176.559 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 53.6 82.41 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 2.92 109.29 178.456 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.19 40.65 14.37 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.491 1.119 . . . . 1.78 110.97 174.233 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -153.65 122.52 3.14 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.557 0.798 . . . . 3.01 110.226 176.746 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.05 117.26 4.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.551 1.816 . . . . 1.19 110.977 179.217 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 39.2 tp -77.3 -40.78 43.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.128 . . . . 2.02 109.299 -177.897 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 158.85 175.92 30.31 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.405 1.066 . . . . 0.79 110.893 178.208 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.33 139.96 31.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 0.751 . . . . 5.08 110.401 -177.33 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 26.0 t -129.67 139.35 51.87 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.52 1.137 . . . . 2.08 109.302 175.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -117.2 153.94 31.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.414 1.071 . . . . 1.61 110.062 -179.182 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' PHE . . . . . 0.56 ' CE1' ' CE2' ' A' ' 8' ' ' PHE . 32.3 m-85 -142.11 162.18 36.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.472 1.107 . . . . 2.11 111.05 179.326 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 17.8 pt-20 -128.86 149.74 50.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 2.6 110.304 176.658 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -104.14 165.48 11.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 2.22 109.242 -176.225 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -115.3 70.43 0.74 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.417 1.073 . . . . 2.17 111.001 172.672 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.57 -22.1 61.78 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 1.01 109.341 -179.057 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.2 t70 -60.81 -40.92 94.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 2.45 109.303 -179.247 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 30.2 mttp -101.2 -43.01 6.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.513 1.133 . . . . 3.12 109.262 -172.144 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -136.26 83.31 32.89 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.453 1.096 . . . . 1.0 109.366 -175.453 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.01 -28.86 8.78 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.57 1.826 . . . . 2.3 111.016 179.214 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 8.9 ttmm -66.85 -50.13 63.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 3.94 109.269 -175.664 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.4 m -63.56 -37.09 85.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.29 110.364 179.397 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.19 -35.74 81.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.47 1.107 . . . . 0.94 109.307 178.634 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -59.4 -48.27 82.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 2.61 110.256 -179.244 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.3 t30 -81.79 54.77 2.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 3.36 109.328 -179.096 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -172.47 -48.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 3.27 110.934 -178.53 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 21.3 tpp85 -59.41 -41.55 89.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.595 1.184 . . . . 5.54 110.292 174.154 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.31 -36.71 78.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.91 109.305 -177.47 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 32.2 mt -81.06 -24.89 37.5 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.546 1.154 . . . . 1.24 109.239 -174.227 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 64.0 m -65.28 -53.32 45.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 2.65 110.022 -179.105 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 14.7 t -87.8 -16.58 33.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 2.57 110.416 177.37 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 43' ' ' GLU . . . 94.36 -60.13 1.89 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.494 1.121 . . . . 2.67 110.999 173.872 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 42' ' ' GLY . 1.8 pt-20 27.51 64.92 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 0.739 . . . . 7.44 110.234 -177.216 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt 170.23 -31.35 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 4.2 109.266 -178.061 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 129.32 -32.66 3.19 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.504 1.128 . . . . 5.24 111.002 177.484 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 36.7 p90 -117.96 -171.44 2.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 0.781 . . . . 2.83 111.024 -175.211 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.571 ' O ' ' N ' ' A' ' 49' ' ' LYS . . . 103.3 128.02 6.24 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.45 1.094 . . . . 2.71 111.027 179.405 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 48' ' ' TYR . . . . . 0.505 ' HB2' ' O ' ' A' ' 47' ' ' GLY . 7.2 m-85 62.97 -69.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.396 0.703 . . . . 6.96 111.029 174.43 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 49' ' ' LYS . . . . . 0.571 ' N ' ' O ' ' A' ' 47' ' ' GLY . 16.6 ttmm -64.85 81.48 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 2.79 109.294 -179.706 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.406 ' N ' ' O ' ' A' ' 48' ' ' TYR . . . 172.72 56.96 0.05 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.516 1.135 . . . . 2.72 110.973 179.782 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' SER . . . . . 0.403 ' HA ' HG22 ' A' ' 157' ' ' THR . 2.5 m 72.67 164.31 0.28 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.568 0.805 . . . . 5.06 110.015 -176.838 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 46.3 t -167.29 76.43 0.16 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 6.94 108.282 -177.605 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 46.0 p90 -145.84 154.58 42.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.43 1.081 . . . . 8.48 111.013 173.026 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -168.86 -76.01 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 3.49 109.545 -177.871 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 61.7 mtt85 -148.36 130.31 15.28 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.578 1.174 . . . . 4.92 110.289 -178.713 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 15.3 mt -130.6 125.17 58.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.86 109.269 178.761 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 78.2 mt -129.27 129.23 23.29 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.95 109.347 178.163 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 124.59 8.76 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.47 1.774 . . . . 0.93 111.047 -178.145 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.78 48.92 8.25 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.435 1.085 . . . . 0.79 110.975 178.629 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.415 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.9 t80 -156.9 -65.5 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 0.768 . . . . 1.92 110.965 173.524 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.415 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.9 160.3 6.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 1.68 111.018 -178.463 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 35.5 m -120.75 157.41 29.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 2.22 108.343 171.669 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 63' ' ' GLN . . . . . 0.446 ' HG2' ' CE2' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -168.17 174.99 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.57 1.169 . . . . 5.31 110.3 -175.602 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 159.68 149.69 5.61 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.447 1.092 . . . . 2.52 111.008 176.661 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 158.99 54.66 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.022 -0.831 . . . . 2.22 111.022 178.181 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 11.7 p-10 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.481 0.753 . . . . 6.89 109.32 178.544 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 27.2 p . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.01 -0.367 . . . . 2.9 110.01 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 9.1 pt -87.36 -9.83 11.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.7 109.298 178.566 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 80.6 m-85 -93.33 -10.36 35.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.557 1.161 . . . . 2.5 111.01 175.871 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 156.39 -106.68 0.3 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.543 1.152 . . . . 2.74 111.003 -177.866 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 26.2 tt0 -114.16 -38.64 4.09 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.451 0.736 . . . . 3.23 110.22 171.084 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 8.0 mttp -127.54 -179.72 5.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.446 1.091 . . . . 4.69 109.327 175.115 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 13.3 p90 -161.66 160.82 29.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 2.33 111.038 170.893 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 10.1 mp0 -61.66 170.79 1.79 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 5.17 110.338 -170.386 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -101.47 159.55 15.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 2.64 109.272 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 12.2 mm-40 -93.98 -81.82 0.37 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 3.61 110.295 -176.797 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -176.44 165.78 2.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.96 109.333 -174.579 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 16.5 m-85 -107.45 42.46 1.32 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 1.08 . . . . 2.01 111.017 179.38 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.1 mt -59.56 -42.69 88.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.91 109.282 177.537 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -83.81 169.22 15.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 2.22 109.276 179.565 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 8.7 ttpt -135.28 -176.02 4.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 2.86 109.288 -176.219 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 13.6 m80 -102.48 91.72 4.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 2.05 109.596 175.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.0 p -68.09 -31.03 70.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.94 110.357 -175.062 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 156.7 -142.08 8.44 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.537 1.148 . . . . 0.66 111.016 -179.857 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 147.94 34.67 Favored 'Trans proline' 0 C--N 1.359 1.105 0 O-C-N 124.568 1.825 . . . . 0.64 111.002 179.397 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.77 33.34 11.32 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.524 1.14 . . . . 0.81 111.0 179.117 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.9 mm -122.94 134.25 66.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.532 0.784 . . . . 0.89 109.3 -177.324 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.8 tt -100.53 111.92 24.23 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.505 1.128 . . . . 2.01 109.297 -179.804 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 49.0 m -117.46 160.86 20.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.562 1.164 . . . . 2.24 109.96 -173.609 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 15.7 ttm -100.37 148.74 24.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 2.3 111.048 -178.905 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -121.19 140.48 51.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 1.68 109.224 177.671 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 102' ' ' ASN . . . . . 0.412 ' OD1' ' NZ ' ' A' ' 125' ' ' LYS . 6.4 p30 -154.14 147.24 24.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 2.67 109.298 179.721 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.46 25.51 7.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 1.25 109.249 -176.577 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 165.95 175.51 36.44 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.571 1.169 . . . . 1.14 111.015 178.395 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 135.56 19.21 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.439 1.757 . . . . 1.43 111.004 179.151 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.441 ' O ' ' CG ' ' A' ' 106' ' ' ASN . 0.1 OUTLIER 70.41 2.78 4.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 4.81 109.285 176.348 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 97.3 m -107.91 73.06 0.88 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 2.75 110.417 -173.946 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 5.4 m-20 -118.51 119.26 34.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.435 1.084 . . . . 3.51 109.305 -179.145 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -83.03 -78.55 1.06 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.508 1.13 . . . . 2.27 111.056 -177.85 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 42.0 p -172.47 -44.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 0.744 . . . . 2.79 110.016 -176.467 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -41.94 123.41 2.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 4.41 110.305 -179.894 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 28.4 p90 -114.78 158.47 21.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 2.86 110.966 -178.621 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.446 ' CE2' ' HG2' ' A' ' 63' ' ' GLN . 21.0 m-85 -128.41 122.6 31.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 5.03 110.91 -175.779 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 16.6 mt -92.63 127.91 44.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 1.1 109.285 177.695 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 62.4 m -88.24 134.83 33.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 1.45 108.245 -177.087 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 82.5 p -115.33 24.7 11.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 2.29 110.423 177.767 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.59 174.04 3.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.6 109.296 -173.413 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.4 ttpm? -86.54 82.25 7.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 3.84 109.34 -174.346 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 76.3 p -90.3 94.06 9.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.471 1.107 . . . . 0.83 110.466 176.911 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -93.3 -6.71 46.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 3.29 110.332 -170.299 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 20.5 p90 -94.88 10.03 36.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.77 108.028 -177.888 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 88.1 mt -116.23 7.49 14.08 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.511 1.132 . . . . 0.86 109.358 178.444 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -73.48 -58.77 3.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.552 1.158 . . . . 2.56 109.354 -178.681 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -83.5 60.93 4.82 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.425 1.078 . . . . 2.67 111.033 -175.166 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 125' ' ' LYS . . . . . 0.412 ' NZ ' ' OD1' ' A' ' 102' ' ' ASN . 27.7 tptp -171.83 -49.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 0.748 . . . . 6.06 109.274 -172.807 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 27.4 m80 -115.9 158.41 23.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 2.87 109.645 -164.083 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 45.0 t -99.49 144.9 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 1.08 109.278 -178.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 4.5 t -120.37 127.12 75.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.6 109.253 173.453 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 20.2 p90 -147.25 26.88 1.05 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 3.27 111.046 -170.83 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -178.67 166.55 36.4 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.5 1.125 . . . . 0.67 110.935 177.507 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -145.41 170.24 16.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 0.76 . . . . 3.85 109.256 176.318 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 44.1 t -87.04 143.12 11.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 1.12 109.251 -179.682 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 40.2 tttt -132.22 85.18 2.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.597 1.186 . . . . 4.03 109.295 -177.1 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 70.78 143.51 0.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 3.3 110.29 -178.421 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 101.07 6.62 51.51 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.474 1.109 . . . . 1.02 111.052 -177.379 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.94 -37.43 60.98 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.448 0.734 . . . . 1.77 111.032 179.8 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 22.0 m-20 -60.81 -36.46 79.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 3.38 109.303 -175.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 138' ' ' ILE . . . . . 0.424 ' N ' HD12 ' A' ' 138' ' ' ILE . 1.9 mp -72.49 -37.76 58.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 1.12 109.293 -177.814 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 69.4 t -66.4 -41.48 88.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 1.07 109.292 179.625 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -71.03 -37.74 72.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 3.25 110.33 -178.948 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -59.35 -33.04 70.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.88 109.266 178.892 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 6.3 ttp -56.1 -31.44 63.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 2.06 111.027 -178.771 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 89.1 mt-10 -67.15 -31.17 71.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 2.64 110.304 -179.179 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 8.6 tmm_? -63.43 -38.02 89.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 8.01 110.292 -177.779 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 71.7 m-85 -75.59 -22.9 56.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 3.04 111.011 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -85.1 -166.63 42.08 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.542 1.151 . . . . 1.62 110.997 176.025 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 1.4 m -170.9 171.92 5.78 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.559 0.8 . . . . 3.23 110.023 -178.582 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 19.9 tpp180 -76.7 -13.45 60.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 9.38 110.341 -174.954 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -71.81 -23.52 61.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 3.45 109.293 -170.055 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 126.76 71.75 0.18 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.531 1.144 . . . . 2.96 111.016 179.473 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 6.7 pttt 83.53 168.92 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 0.756 . . . . 3.8 109.311 169.476 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 17.6 p -63.74 155.48 30.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 2.44 110.43 -173.465 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 79.7 p -82.8 -7.07 59.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 3.78 109.968 169.437 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 37.6 mttp -109.27 -145.12 0.39 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 4.34 109.292 179.006 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 54.3 mttp -133.56 136.04 44.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 5.35 109.265 -178.762 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 9.6 mm -113.74 136.32 50.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 1.58 109.313 173.398 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 157' ' ' THR . . . . . 0.403 HG22 ' HA ' ' A' ' 51' ' ' SER . 13.6 p -150.66 140.76 22.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 1.9 110.388 -176.798 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 53.4 mt -77.24 130.25 36.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 1.79 109.316 171.092 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -86.33 -54.93 4.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 1.0 109.327 -177.379 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 43.2 m-20 -141.24 160.48 40.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 2.77 109.346 -174.932 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.5 p -158.0 165.9 33.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 2.25 108.294 -176.278 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 179.55 -156.37 18.09 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.478 1.111 . . . . 1.33 110.996 177.396 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 -139.93 162.31 35.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 0.752 . . . . 3.23 110.227 -178.162 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 18.2 mt -128.74 169.67 14.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 2.13 109.306 177.433 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.2 pm0 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 7.71 110.287 178.415 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 28.7 m120 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.284 -0.635 . . . . 3.37 109.284 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 162.46 37.09 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.518 1.799 . . . . 1.49 111.041 176.721 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 99.1 m -129.92 152.41 49.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.97 110.424 -179.352 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -146.13 142.64 21.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.612 1.195 . . . . 2.23 109.316 178.506 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.1 p90 -113.47 150.25 33.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 2.4 110.941 -172.322 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -144.29 123.72 13.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.433 1.083 . . . . 3.19 110.983 177.018 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -100.03 126.5 46.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 2.24 109.276 -178.662 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.577 ' N ' HD12 ' A' ' 10' ' ' ILE . 2.0 mp -97.12 144.08 11.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.157 . . . . 1.11 109.269 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.1 110.66 16.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.89 109.304 174.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 58.1 t -99.43 98.93 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 1.45 109.331 -178.356 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 54.29 80.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 3.59 109.282 177.054 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.4 42.02 9.24 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.447 1.092 . . . . 1.76 110.951 175.79 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.7 tt0 -152.56 124.17 3.75 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 3.97 110.304 177.276 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 117.38 4.89 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.524 1.802 . . . . 1.19 111.028 178.568 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.31 -43.34 33.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 1.99 109.326 -179.431 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 130.01 -170.56 20.68 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.554 1.159 . . . . 1.02 111.033 -179.441 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 9.8 mpt_? -94.39 138.73 32.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 0.78 . . . . 4.71 110.262 -174.572 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 41.6 t -91.54 -54.65 7.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 3.36 109.258 178.808 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 77.49 119.45 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 1.74 110.023 173.738 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 55.2 m-85 -122.71 141.93 51.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 1.93 111.035 177.057 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -109.15 138.2 45.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 2.68 110.368 172.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 28.0 mt -106.82 154.45 21.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 2.07 109.33 -173.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 61.8 m-85 -107.65 57.32 0.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 2.13 110.973 176.935 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -58.21 -27.34 63.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.91 109.309 -178.339 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.1 t70 -52.9 -42.05 64.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 2.35 109.336 178.292 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.5 mttm -99.96 -31.24 11.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.404 1.065 . . . . 3.38 109.282 -170.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -137.94 84.06 22.15 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.97 109.313 -176.215 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 172.16 16.91 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.556 1.819 . . . . 2.85 111.044 168.456 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 5.7 ttpp 79.44 -60.9 0.33 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 4.38 109.331 179.702 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.7 m -65.37 -51.9 57.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 1.24 110.438 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -52.11 -45.53 64.93 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.82 109.327 177.788 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.2 tt0 -62.83 -44.62 95.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 2.68 110.326 -178.307 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 32.6 t-20 -51.68 -50.95 59.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 2.43 109.328 -177.042 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 69.7 t80 -69.5 -47.49 63.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 3.25 110.974 -175.807 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.1 ttt180 -62.41 -34.11 76.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 6.18 110.256 -175.163 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -69.71 -38.21 76.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.18 109.326 -175.031 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 15.9 mt -64.79 -34.8 79.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 1.5 109.291 -175.045 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 20.8 t -60.11 -28.02 67.51 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 2.7 110.009 178.834 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.3 t -122.99 39.33 3.98 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.386 1.054 . . . . 2.37 110.446 176.107 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -82.33 62.02 4.63 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.459 1.099 . . . . 2.91 111.009 -167.165 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 12.4 pt-20 -69.79 -9.9 56.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 6.54 110.301 165.899 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 43.5 mtpt -49.62 -40.62 39.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 3.7 109.233 177.397 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -179.98 -42.79 0.08 OUTLIER Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.456 1.097 . . . . 4.14 111.046 -175.949 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -140.72 157.89 44.77 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 0.73 . . . . 3.73 111.032 -175.46 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 175.98 174.03 42.16 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.555 1.159 . . . . 3.0 110.946 -178.164 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' TYR . . . . . 0.425 ' O ' ' C ' ' A' ' 49' ' ' LYS . 38.1 m-85 -76.9 -87.57 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 0.742 . . . . 6.76 110.932 179.316 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 49' ' ' LYS . . . . . 0.425 ' C ' ' O ' ' A' ' 48' ' ' TYR . 9.5 tptm 40.84 81.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.466 1.104 . . . . 5.09 109.308 170.745 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 93.95 31.36 8.18 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.459 1.099 . . . . 4.03 111.042 176.044 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 84.4 p -102.69 158.09 16.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 0.736 . . . . 4.24 110.039 179.142 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 14.2 p -77.62 -170.77 1.94 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 3.89 108.322 174.809 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -109.34 156.77 19.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.41 1.069 . . . . 7.39 111.016 -178.506 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 4.8 t-160 -72.2 -67.66 0.53 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.572 1.17 . . . . 3.24 109.569 -175.328 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.3 ptt-85 -172.28 149.81 2.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 5.28 110.256 175.712 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 31.9 mt -123.93 120.22 59.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 1.07 109.212 -175.072 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.431 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 75.0 mt -120.84 131.73 24.39 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 1.63 109.288 173.428 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.03 130.41 13.22 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.487 1.783 . . . . 1.61 111.039 -175.712 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.85 40.46 36.35 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.468 1.105 . . . . 1.49 110.909 175.507 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -150.6 -61.84 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.428 0.722 . . . . 2.79 111.016 176.746 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -170.9 176.93 3.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 2.01 111.04 176.949 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 42.4 m -133.18 66.33 1.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 2.18 108.331 176.181 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -66.28 141.39 58.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 5.69 110.294 178.105 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -142.72 30.22 2.07 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.517 1.136 . . . . 2.96 110.973 -178.555 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -114.35 93.64 0.65 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.973 -0.851 . . . . 3.28 110.973 -178.096 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.424 ' OD1' ' N ' ' A' ' 66' ' ' ASP . 3.0 p30 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 5.82 109.257 176.535 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 43.1 t . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.985 -0.376 . . . . 2.12 109.985 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 28.3 pt -72.99 -25.05 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 1.72 109.36 179.618 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 36.1 m-85 -90.7 -5.88 55.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.128 . . . . 2.37 111.009 -178.771 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 150.77 -110.48 0.47 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.463 1.102 . . . . 2.6 110.983 179.802 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -109.59 -30.44 7.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 0.769 . . . . 4.96 110.208 -179.78 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -165.73 170.37 14.11 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.132 . . . . 4.1 109.258 -176.929 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 83' ' ' PHE . . . . . 0.557 ' CZ ' ' ND2' ' A' ' 108' ' ' ASN . 39.4 p90 -156.46 -177.36 6.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 2.23 110.993 179.376 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 -60.62 175.95 0.42 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 4.12 110.281 -172.626 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 20.9 t70 -123.33 138.57 54.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 2.94 109.325 179.316 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.479 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 2.5 pm0 -68.33 -107.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.525 1.141 . . . . 4.88 110.333 -177.284 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 87' ' ' ASN . . . . . 0.479 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -152.2 168.03 26.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 2.81 109.259 -176.953 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 68.7 m-85 -101.29 45.03 0.98 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 2.11 111.009 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.4 mt -59.71 -44.95 94.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.94 109.324 176.058 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mp -85.26 165.59 17.21 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 2.48 109.324 -178.926 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 24.7 mtpp -131.94 179.06 6.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.12 . . . . 3.31 109.316 -173.244 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 10.1 m80 -100.7 74.78 1.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 2.14 109.558 175.608 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 93' ' ' THR . . . . . 0.407 ' H ' HG23 ' A' ' 93' ' ' THR . 42.1 p -56.25 -35.48 67.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.99 110.434 -175.003 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 165.32 -139.99 6.13 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.57 110.987 -178.822 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 155.59 43.14 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.49 1.784 . . . . 0.78 111.074 -178.743 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 88.95 9.81 67.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.489 1.118 . . . . 1.19 110.992 175.093 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 mp -98.96 128.72 50.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 0.761 . . . . 1.39 109.333 -177.395 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 6.4 tt -94.95 97.44 9.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.46 1.1 . . . . 2.09 109.266 178.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 42.0 p -97.62 167.49 10.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 1.93 110.0 -172.537 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 48.6 mmm -121.34 110.64 16.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 2.06 110.99 -176.93 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -69.13 155.83 39.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.494 1.121 . . . . 1.56 109.314 -179.824 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 13.9 p30 -158.21 149.48 21.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.1 . . . . 3.77 109.325 176.855 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -109.27 21.35 17.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 1.6 109.302 -179.763 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 153.96 -170.06 32.55 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.466 1.104 . . . . 1.4 111.001 -177.811 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 105' ' ' PRO . . . . . 0.434 ' O ' ' C ' ' A' ' 106' ' ' ASN . 18.3 Cg_endo -75.02 153.87 41.97 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.512 1.796 . . . . 1.76 111.019 179.792 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.434 ' C ' ' O ' ' A' ' 105' ' ' PRO . 2.1 p-10 37.01 49.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 4.22 109.326 -178.542 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 20.2 m -138.07 84.79 2.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 2.75 110.412 176.834 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 108' ' ' ASN . . . . . 0.557 ' ND2' ' CZ ' ' A' ' 83' ' ' PHE . 11.0 p-10 -156.89 148.06 22.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 3.99 109.325 176.279 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -148.69 -128.78 1.75 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.491 1.119 . . . . 3.01 111.021 -174.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 69.7 m -73.03 -30.78 64.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.568 0.805 . . . . 2.99 109.992 -175.055 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.1 pm0 -49.62 137.74 15.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 5.37 110.283 -176.771 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 40.4 p90 -146.57 159.65 43.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 3.47 111.055 171.491 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 16.7 m-85 -138.54 109.1 6.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.578 1.174 . . . . 4.75 110.957 -174.24 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 16.0 mt -86.61 113.18 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 1.08 109.282 179.619 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 75.2 m -76.86 132.87 39.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 1.43 108.33 -176.881 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 8.4 p -106.38 13.56 28.46 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.479 1.112 . . . . 2.5 110.403 179.316 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.89 174.26 2.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.74 109.341 -172.097 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 11.4 ttmm -61.15 128.19 35.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 2.84 109.359 -178.318 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -132.36 59.4 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.97 110.451 177.247 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 18.6 pt-20 -79.26 -13.39 59.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 3.02 110.336 -170.644 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.8 p90 -86.23 -0.28 55.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.133 . . . . 0.84 107.978 178.038 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 27.6 mt -121.03 13.09 11.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.593 1.183 . . . . 0.92 109.271 176.104 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 25.2 t70 -69.92 -46.19 65.91 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.555 1.159 . . . . 2.01 109.301 -173.504 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -97.72 36.25 4.05 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.456 1.098 . . . . 1.96 111.02 -175.334 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 58.9 mttp -134.46 -49.16 0.78 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.781 . . . . 5.96 109.329 -178.242 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 7.1 m-70 -105.14 164.55 11.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.45 1.094 . . . . 1.9 109.644 -171.936 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 60.7 t -108.71 141.89 22.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.416 1.073 . . . . 1.16 109.291 -178.898 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 42.3 t -114.68 122.28 68.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.79 109.372 173.725 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 24.5 p90 -128.05 12.04 6.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 3.56 110.932 -177.505 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.81 165.88 37.87 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.556 1.16 . . . . 0.89 111.019 178.805 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 17.7 pttm -145.41 171.97 13.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 0.781 . . . . 3.12 109.272 177.49 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 95.3 t -80.37 133.51 29.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.83 109.329 178.814 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 7.3 ttpt -87.64 -61.12 1.79 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.472 1.107 . . . . 4.13 109.302 -179.429 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 11.4 tt0 -158.14 123.94 4.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 3.57 110.312 175.61 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 140.44 -1.77 2.17 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.515 1.134 . . . . 0.69 111.052 -165.327 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.34 -41.32 0.62 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 0.772 . . . . 1.51 111.026 169.895 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -67.26 -38.37 85.01 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.487 1.117 . . . . 3.65 109.327 -177.523 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 33.8 mm -63.78 -38.13 81.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 1.18 109.351 -178.449 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 78.7 t -66.88 -49.48 73.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.97 109.267 -179.484 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -63.1 -40.0 96.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.593 1.183 . . . . 3.53 110.286 -175.673 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.42 -33.0 69.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 1.06 109.277 -178.84 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 36.6 ttp -81.97 -30.2 31.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.552 1.158 . . . . 1.74 111.037 179.425 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 61.1 tt0 -57.45 -33.51 68.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 2.53 110.299 178.331 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 14.8 mtp85 -65.85 -22.14 66.52 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 4.94 110.305 -171.139 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 38.7 m-85 -86.62 -8.73 57.22 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.527 1.142 . . . . 3.0 110.973 -174.251 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -91.09 148.42 19.35 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.533 1.146 . . . . 1.95 110.967 175.889 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 147' ' ' SER . . . . . 0.478 ' O ' ' N ' ' A' ' 149' ' ' ASN . 0.9 OUTLIER 172.51 178.73 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 0.779 . . . . 3.48 110.032 -176.463 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 148' ' ' ARG . . . . . 0.44 ' C ' ' O ' ' A' ' 147' ' ' SER . 0.0 OUTLIER 35.2 -95.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 11.97 110.273 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 149' ' ' ASN . . . . . 0.478 ' N ' ' O ' ' A' ' 147' ' ' SER . 8.0 p-10 -79.51 -17.77 53.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.113 . . . . 4.16 109.278 -158.665 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 98.27 -44.08 1.83 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.553 1.158 . . . . 2.66 110.987 178.199 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 24.0 tptt -82.15 59.55 4.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 0.749 . . . . 6.21 109.319 -176.515 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 4.6 p 45.4 -162.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 2.86 110.376 178.944 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 16.6 t -147.26 20.82 1.22 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.125 . . . . 4.37 110.033 173.45 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -146.05 -112.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 4.34 109.333 -177.68 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 17.5 ptmt -159.56 110.22 1.96 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.616 1.198 . . . . 5.32 109.305 179.237 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 3.5 mt -120.85 123.14 69.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 1.8 109.288 179.052 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 67.1 p -136.44 165.23 26.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.39 110.341 -178.59 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 84.0 mt -88.57 127.79 41.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.089 . . . . 1.33 109.333 175.883 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -78.24 -55.63 5.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 1.17 109.278 -178.385 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 21.1 m-20 -155.35 162.06 40.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.431 1.082 . . . . 2.73 109.309 -177.807 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.4 p -167.66 159.69 12.16 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.413 1.07 . . . . 1.63 108.281 178.901 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -170.32 -117.41 0.42 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.48 1.113 . . . . 1.86 111.03 179.589 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 10.1 pt20 -157.08 148.82 22.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.764 . . . . 3.2 110.273 177.142 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 91.2 mt -107.37 113.03 26.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.55 109.308 178.259 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 20.4 mm-40 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 5.16 110.328 179.53 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 8.3 m120 . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.347 -0.612 . . . . 3.34 109.347 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -169.93 0.7 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.418 1.746 . . . . 1.8 110.977 177.419 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -172.09 154.41 3.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.12 . . . . 1.82 110.402 178.478 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 32.3 m -129.33 172.22 15.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.467 1.104 . . . . 1.46 109.307 178.178 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 27.6 p90 -131.75 135.87 47.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 2.61 111.04 175.479 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 9.4 m-85 -138.48 120.87 15.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 3.06 111.025 -177.883 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -104.52 123.76 48.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 2.36 109.264 -177.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 24.7 mm -97.78 140.34 18.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 1.25 109.344 -179.433 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -132.1 131.74 42.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.103 . . . . 1.1 109.298 179.475 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 10.8 t -105.92 107.64 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 1.01 109.277 177.539 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 45.41 85.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 3.13 109.307 -177.09 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.46 39.58 5.81 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.519 1.137 . . . . 1.27 111.0 172.525 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -147.21 120.26 4.87 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.561 0.801 . . . . 3.41 110.318 176.161 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 119.47 5.68 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.525 1.803 . . . . 0.97 111.02 -177.564 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 42.2 tp -85.08 -40.49 16.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 2.13 109.247 -176.342 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 153.5 -178.86 30.25 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.479 1.112 . . . . 0.77 111.043 179.545 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -112.44 144.02 42.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 0.765 . . . . 4.71 110.343 -176.702 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 77.9 t -102.93 -69.54 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 3.01 109.318 -174.622 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 76.05 133.27 0.05 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.464 1.102 . . . . 2.0 109.985 -178.591 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 42.5 m-85 -124.71 151.9 44.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 2.3 110.977 179.271 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLU . . . . . 0.549 ' O ' ' C ' ' A' ' 24' ' ' LEU . 83.6 mt-10 -76.08 -16.73 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 2.98 110.308 -176.611 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.549 ' C ' ' O ' ' A' ' 23' ' ' GLU . 20.1 mt 23.4 75.05 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 2.62 109.326 -170.666 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 15.2 m-85 -57.86 121.92 11.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 3.28 110.957 172.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -117.16 25.44 10.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 1.1 109.263 -178.092 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 25.7 t70 -89.13 -49.31 6.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 3.0 109.297 -177.726 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -93.33 -20.3 20.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.565 1.166 . . . . 4.04 109.261 -172.475 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 3.2 m -145.08 77.8 12.82 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 1.11 109.278 -178.193 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -41.54 0.63 Allowed 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.465 1.771 . . . . 2.28 111.026 -176.761 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -43.76 97.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 4.97 109.258 -176.006 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 20.7 m -66.02 -44.77 83.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 1.08 110.349 -179.179 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.82 -34.54 78.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.92 109.303 -179.079 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 45.2 tt0 -47.69 -49.86 26.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 4.18 110.333 -177.82 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.0 m120 -51.44 -54.59 25.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.416 1.073 . . . . 3.72 109.25 -176.952 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' PHE . . . . . 0.433 ' CD2' ' CE2' ' A' ' 129' ' ' PHE . 61.0 m-85 -69.05 -37.44 78.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.464 1.102 . . . . 5.31 111.014 -173.845 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.63 -32.71 74.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 4.22 110.271 178.169 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.63 -49.26 26.91 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.5 1.125 . . . . 1.49 109.353 179.276 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.455 HD22 ' CE1' ' A' ' 46' ' ' PHE . 52.0 mt -52.32 -44.87 65.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 2.22 109.38 179.106 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 74.8 m -61.57 -20.66 63.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 2.22 110.018 -172.694 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 10.7 t -133.94 28.59 3.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 3.21 110.42 179.895 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -60.17 -70.56 0.97 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.441 1.088 . . . . 3.22 111.062 -169.566 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 64.03 -65.91 0.12 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.465 0.744 . . . . 7.73 110.312 -165.86 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.02 -9.75 59.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.432 1.083 . . . . 4.22 109.323 173.837 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' GLY . . . . . 0.655 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -131.74 22.63 4.31 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.49 1.119 . . . . 4.48 111.015 174.834 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.655 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 44.2 p90 44.24 -172.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 0.816 . . . . 3.36 111.051 179.729 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . -177.43 95.52 0.1 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.503 1.127 . . . . 3.44 111.053 -179.331 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' TYR . . . . . 0.509 ' C ' ' O ' ' A' ' 47' ' ' GLY . 53.5 m-85 30.28 80.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 0.783 . . . . 6.51 110.999 173.038 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -145.83 82.33 1.62 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.499 1.124 . . . . 2.59 109.278 178.719 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 144.87 -34.88 1.54 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.56 1.163 . . . . 2.96 111.062 179.516 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 64.5 p -99.03 177.53 5.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.558 0.799 . . . . 4.34 109.981 -179.23 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 1.2 t -144.41 -75.72 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 6.0 108.336 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 51.3 m-85 -159.47 142.58 14.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 7.65 111.005 -168.283 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' HIS . . . . . 0.408 ' CD2' ' N ' ' A' ' 54' ' ' HIS . 0.1 OUTLIER -92.39 -52.85 4.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 3.34 109.612 178.059 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 62.3 mtp180 -116.94 128.31 55.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 4.88 110.269 -178.776 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 5.2 mt -128.01 115.72 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.385 1.053 . . . . 0.87 109.334 168.047 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.43 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 17.0 mt -127.53 134.57 26.32 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.542 1.151 . . . . 1.14 109.306 -178.847 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.1 Cg_endo -75.01 122.73 7.39 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.533 1.807 . . . . 0.82 111.011 -178.007 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 79.28 47.39 7.51 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.505 1.128 . . . . 0.93 111.017 176.168 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.542 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 5.2 t80 -157.9 -64.19 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 2.17 111.01 175.134 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.544 ' C ' ' SD ' ' A' ' 61' ' ' MET . 0.0 OUTLIER -178.85 -175.72 0.42 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 1.35 111.028 179.542 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 17.9 t -143.87 128.82 18.49 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.566 1.166 . . . . 3.25 108.319 167.631 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.36 148.06 50.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 5.85 110.282 -169.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -178.82 157.17 20.49 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.471 1.107 . . . . 2.81 110.934 178.727 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 65' ' ' GLY . . . . . 0.445 ' O ' ' C ' ' A' ' 66' ' ' ASP . . . -174.43 -51.94 0.05 OUTLIER Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.992 -0.843 . . . . 3.32 110.992 -177.762 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.445 ' C ' ' O ' ' A' ' 65' ' ' GLY . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.523 0.778 . . . . 5.24 109.322 -173.822 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.989 -0.374 . . . . 2.13 109.989 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 3.8 pt -69.37 -20.96 24.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 1.88 109.302 -173.864 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -96.67 -10.61 26.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 2.77 111.048 -178.693 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 145.83 -174.01 25.95 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.565 1.166 . . . . 2.65 111.014 179.522 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 81' ' ' GLU . . . . . 0.418 ' OE2' ' NZ ' ' A' ' 82' ' ' LYS . 27.0 tt0 -63.43 -35.31 80.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 0.789 . . . . 3.9 110.306 178.804 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.418 ' NZ ' ' OE2' ' A' ' 81' ' ' GLU . 12.1 mtmm -147.24 168.61 21.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 3.75 109.346 -176.287 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 83' ' ' PHE . . . . . 0.428 ' CZ ' ' OD1' ' A' ' 108' ' ' ASN . 46.1 p90 -166.71 170.29 12.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 2.84 110.985 170.596 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -64.58 177.35 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 3.71 110.309 -170.772 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 13.2 m-20 -108.26 142.47 38.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.578 1.174 . . . . 2.96 109.27 178.289 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 32.4 mm-40 -71.16 -68.05 0.47 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.407 1.067 . . . . 3.97 110.306 -178.791 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 13.5 p30 -169.05 -179.8 3.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 2.43 109.291 -178.873 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 98.7 m-85 -128.84 42.94 3.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 1.86 110.999 176.186 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 71.1 mt -63.56 -41.49 92.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.87 109.27 177.741 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mt -72.24 161.12 31.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.086 . . . . 2.67 109.38 176.074 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 22.8 mtpp -135.11 178.9 6.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 3.26 109.303 -175.292 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 5.5 m80 -96.14 82.54 3.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 2.28 109.587 174.367 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.7 p -62.02 -29.64 70.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.85 110.419 -175.738 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.56 -131.82 3.7 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.57 1.169 . . . . 0.54 110.972 179.224 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 137.53 21.9 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.51 1.794 . . . . 0.79 111.062 178.885 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 89.67 53.67 2.37 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.468 1.105 . . . . 1.04 111.002 177.85 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.0 mm -134.99 128.17 49.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 0.762 . . . . 1.13 109.3 -178.486 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 3.4 mm? -93.38 120.14 33.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 3.9 109.276 177.612 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 99' ' ' SER . . . . . 0.447 ' OG ' ' CZ ' ' A' ' 113' ' ' PHE . 98.3 p -137.14 159.39 42.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.81 110.068 -172.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 73.2 mtp -101.56 131.68 47.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.582 1.176 . . . . 1.77 110.982 -173.694 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -81.75 139.23 34.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 1.76 109.246 172.887 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -152.64 150.2 29.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 3.28 109.288 -174.948 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -106.34 17.36 23.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 1.61 109.295 -179.069 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 159.52 -179.88 34.81 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.568 1.168 . . . . 1.24 110.95 179.863 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 139.87 24.56 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 2.09 110.965 178.519 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 39.8 m-80 55.61 31.66 17.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 4.09 109.334 177.354 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.1 m -117.57 -1.53 11.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 2.5 110.372 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 108' ' ' ASN . . . . . 0.428 ' OD1' ' CZ ' ' A' ' 83' ' ' PHE . 13.9 p30 -68.81 154.56 41.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 3.77 109.297 -172.689 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -138.96 -65.38 0.04 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.53 1.144 . . . . 2.6 111.015 178.224 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 110' ' ' SER . . . . . 0.577 ' O ' ' C ' ' A' ' 111' ' ' GLN . 98.8 p -156.25 -106.23 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 0.744 . . . . 3.0 110.021 174.901 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.577 ' C ' ' O ' ' A' ' 110' ' ' SER . 6.1 pt20 22.75 81.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 3.91 110.305 179.451 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 23.0 p90 -79.51 169.73 17.6 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.533 1.146 . . . . 3.21 111.043 173.582 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.447 ' CZ ' ' OG ' ' A' ' 99' ' ' SER . 26.7 p90 -149.25 135.84 19.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 5.31 111.019 172.668 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.5 mt -88.83 125.24 41.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 109.233 -172.896 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 56.0 m -85.04 112.74 20.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 1.5 108.369 175.139 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -107.29 26.53 10.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 1.54 110.46 -178.64 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.02 172.83 3.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 0.76 109.322 178.77 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 22.7 ttpp -59.36 121.53 11.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 5.47 109.342 179.916 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.56 75.83 1.55 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 1.1 110.463 178.777 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.2 pm0 -80.79 -15.45 56.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 4.0 110.265 -171.525 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.3 p90 -90.3 1.25 56.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.82 108.066 -176.376 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 34.8 mt -119.67 10.9 11.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 1.1 109.357 173.612 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -75.32 -51.66 12.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 2.18 109.314 -175.211 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -103.5 59.14 0.51 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.481 1.113 . . . . 2.18 110.992 -176.455 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 64.1 tttm -162.87 -50.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.582 0.813 . . . . 5.41 109.25 -174.906 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 72.2 m-70 -102.58 151.84 21.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.547 1.155 . . . . 2.04 109.538 -174.437 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 78.4 t -90.47 127.15 43.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 1.04 109.291 -175.177 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 86.0 t -94.53 135.03 29.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.99 109.293 173.262 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.433 ' CE2' ' CD2' ' A' ' 36' ' ' PHE . 15.3 p90 -145.49 30.69 1.1 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 3.96 111.03 -173.457 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 155.28 -172.42 33.5 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.509 1.13 . . . . 0.66 110.982 171.287 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -154.63 155.43 34.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 0.772 . . . . 2.69 109.301 179.659 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 75.5 t -62.07 136.77 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.98 109.308 -178.684 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 3.2 ttmt -75.0 -85.13 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 4.34 109.284 -179.424 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 40.8 mt-10 -149.84 56.82 0.97 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 3.65 110.293 -177.763 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -157.3 34.34 0.55 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.527 1.142 . . . . 0.9 110.995 -179.539 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 21.5 ptm -75.42 -17.35 60.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 2.3 111.039 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 16.3 p-10 -68.05 -28.81 67.71 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.422 1.077 . . . . 3.44 109.268 177.372 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.4 mm -73.27 -36.22 48.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.91 109.309 177.534 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 80.3 t -68.54 -40.55 82.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.83 109.317 177.581 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 13.0 tm-20 -61.41 -45.41 94.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 3.51 110.357 177.043 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.97 -34.15 77.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.98 109.322 -179.729 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 30.6 ttp -71.27 -45.16 63.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.6 110.986 -178.736 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 5.2 pt-20 -75.62 -31.51 59.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 2.64 110.342 -171.722 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 31.9 ptt85 -78.76 -13.48 59.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 5.39 110.298 -178.894 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -84.52 -18.6 35.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 3.22 110.999 172.95 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -76.78 178.55 50.58 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.413 1.071 . . . . 1.83 110.971 176.16 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 87.7 p -165.73 174.31 9.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 0.731 . . . . 2.72 109.986 179.617 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 44.1 ptt85 -74.21 -3.48 30.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 7.47 110.314 -177.813 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -64.61 -23.07 67.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 4.34 109.25 179.459 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 114.67 64.12 0.41 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.474 1.109 . . . . 3.15 111.003 -179.383 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 151' ' ' LYS . . . . . 0.428 ' HG2' ' O ' ' A' ' 151' ' ' LYS . 0.0 OUTLIER 83.85 129.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 0.748 . . . . 5.81 109.337 169.399 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 57.8 p 44.96 -160.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.583 1.177 . . . . 2.99 110.361 170.938 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 95.5 p -156.48 29.29 0.33 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.472 1.108 . . . . 3.41 109.983 169.211 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 11.9 ttmm -164.22 -89.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 5.36 109.302 -178.05 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 2.8 tmtp? -171.07 116.7 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 4.26 109.264 -178.353 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 12.2 tt -113.2 136.92 48.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.516 1.135 . . . . 2.13 109.314 176.602 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -141.94 161.17 38.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 1.99 110.371 179.658 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 16.2 mt -92.85 125.47 45.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.565 1.165 . . . . 1.47 109.231 176.223 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -68.5 -51.92 37.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 1.3 109.263 177.353 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.1 p-10 -171.36 163.87 7.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 3.48 109.346 178.67 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.2 p -165.68 165.48 18.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.167 . . . . 1.72 108.305 -178.895 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 167.9 -164.94 38.37 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.509 1.13 . . . . 1.65 111.024 177.25 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -102.8 139.45 38.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 0.759 . . . . 2.68 110.32 -177.158 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 39.0 mt -88.99 60.78 5.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 1.98 109.304 175.204 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.16 . . . . 6.56 110.234 -176.569 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 30.3 m120 . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.243 -0.651 . . . . 3.43 109.243 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 152.76 41.6 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.529 1.805 . . . . 1.66 110.989 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 27.4 m -105.43 149.2 26.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 1.7 110.378 -178.494 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -129.4 150.1 34.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 2.3 109.378 178.596 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.9 p90 -127.97 141.98 51.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 2.1 111.021 177.251 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 25.1 m-85 -126.31 120.47 30.01 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.52 1.138 . . . . 3.77 110.982 179.406 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -85.3 121.56 28.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.547 1.154 . . . . 2.83 109.37 179.033 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 12.9 mm -100.61 126.64 54.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 1.43 109.282 -179.652 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -117.48 121.9 42.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 1.67 109.345 -177.902 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.543 HG22 HD13 ' A' ' 156' ' ' ILE . 17.7 t -102.54 106.98 20.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.505 1.128 . . . . 1.96 109.279 173.31 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 50.39 78.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 2.94 109.303 179.479 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.93 45.46 5.95 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.485 1.116 . . . . 2.84 110.996 176.665 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.1 tm-20 -154.09 116.28 2.58 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.53 0.782 . . . . 3.97 110.303 178.409 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.06 109.94 3.02 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.504 1.791 . . . . 2.12 110.967 -178.072 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 56.5 tp -73.31 -44.23 59.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 1.83 109.272 -177.575 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 169.55 -177.27 43.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 1.05 110.974 -179.763 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.8 mpp_? -109.61 140.81 42.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 0.741 . . . . 5.25 110.294 -178.701 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 18.3 t -111.22 125.64 68.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 2.07 109.303 174.245 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -104.49 140.14 38.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 2.32 109.975 -174.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 66.2 m-85 -132.07 147.23 52.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 2.0 110.995 176.336 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.8 pt-20 -99.47 141.63 32.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 3.0 110.367 169.954 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.418 HD12 ' HA ' ' A' ' 24' ' ' LEU . 9.4 tp -109.95 132.0 54.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.577 1.173 . . . . 3.24 109.292 -170.092 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 27.9 m-85 -95.53 72.64 3.18 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.465 1.103 . . . . 2.04 110.96 179.041 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -70.24 -21.75 62.96 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 1.28 109.323 179.906 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -94.55 39.23 1.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.536 1.147 . . . . 3.08 109.262 -179.509 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.1 tptm -162.26 -49.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 3.16 109.241 -179.121 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -136.81 82.31 32.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.97 109.34 175.312 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -30.88 6.78 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.555 1.819 . . . . 2.46 111.009 -178.35 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' LYS . . . . . 0.433 ' NZ ' ' OE1' ' A' ' 84' ' ' GLU . 67.2 tttt -63.73 -38.88 92.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 4.32 109.251 -179.397 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -75.51 -39.87 57.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 1.48 110.454 177.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.45 -44.51 94.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.04 109.282 -174.205 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -59.29 -44.07 92.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 3.83 110.362 -175.555 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 39.0 t30 -59.08 -47.62 84.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 2.87 109.34 177.593 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 30.6 t80 -62.79 -35.74 80.85 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 3.96 111.015 -177.657 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -77.58 -24.07 49.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.12 . . . . 4.11 110.324 179.603 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -72.35 -47.99 45.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.432 1.083 . . . . 0.95 109.301 175.602 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.512 HD23 ' CG ' ' A' ' 43' ' ' GLU . 25.7 mt -73.81 -2.73 24.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 1.57 109.29 -177.33 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 37.6 t -70.54 -63.63 1.05 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.515 1.134 . . . . 2.6 110.021 -179.366 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.611 HG23 ' O ' ' A' ' 41' ' ' THR . 6.3 t -158.58 40.25 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.427 1.079 . . . . 3.85 110.463 -165.669 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 152.55 60.48 0.01 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.466 1.104 . . . . 3.55 111.074 169.79 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 43' ' ' GLU . . . . . 0.512 ' CG ' HD23 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -68.67 78.23 0.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 0.764 . . . . 10.23 110.304 169.166 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.8 mtmt 53.12 24.15 3.42 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.422 1.076 . . . . 3.63 109.264 -179.62 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 102.5 39.84 2.69 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.544 1.152 . . . . 4.5 110.998 172.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.504 ' CD2' ' O ' ' A' ' 43' ' ' GLU . 42.9 p90 -171.67 -173.2 1.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 0.796 . . . . 3.43 110.994 165.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.65 ' C ' ' CD1' ' A' ' 48' ' ' TYR . . . 113.64 173.14 18.39 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.48 1.112 . . . . 3.15 111.025 177.731 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 48' ' ' TYR . . . . . 0.65 ' CD1' ' C ' ' A' ' 47' ' ' GLY . 53.1 p90 41.74 34.95 0.45 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 0.808 . . . . 11.84 111.001 169.358 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 7.7 tppt? -166.22 77.49 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 2.64 109.324 -178.033 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 169.95 55.16 0.04 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.458 1.099 . . . . 3.03 111.025 178.338 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 51' ' ' SER . . . . . 0.423 ' HB3' HG22 ' A' ' 157' ' ' THR . 18.2 m 62.59 179.59 0.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.462 0.742 . . . . 5.3 109.996 179.737 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 52' ' ' CYS . . . . . 0.432 ' O ' ' SG ' ' A' ' 52' ' ' CYS . 14.6 p -158.5 44.54 0.29 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 5.75 108.272 173.473 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.449 ' CE1' HG23 ' A' ' 157' ' ' THR . 32.4 m-85 -72.08 148.28 45.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 8.03 110.99 177.193 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -169.43 -75.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.113 . . . . 3.49 109.599 168.726 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 8.1 ttm-85 179.65 136.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 4.45 110.298 -175.557 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 5.1 mt -129.79 139.49 51.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 1.44 109.278 175.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 28.8 mt -128.17 131.84 24.01 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.93 109.314 176.944 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 104.09 1.84 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.517 1.798 . . . . 1.12 110.977 177.793 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 100.97 47.04 1.65 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.51 1.131 . . . . 0.92 110.958 179.464 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.521 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.4 t80 -160.45 -66.21 0.07 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.421 0.718 . . . . 1.8 110.989 176.898 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.521 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -172.51 165.75 5.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.603 1.189 . . . . 1.8 110.984 -172.247 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 8.8 m -123.67 159.42 29.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 2.37 108.296 166.413 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -166.72 164.04 16.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 6.11 110.306 -178.503 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -146.47 -73.59 0.02 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.49 1.119 . . . . 3.0 110.985 162.864 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 74.06 -76.4 1.06 Allowed Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.0 -0.84 . . . . 2.84 111.0 161.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 6.0 t0 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.512 0.772 . . . . 5.44 109.308 -171.666 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 17.6 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.033 -0.358 . . . . 3.12 110.033 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -53.56 -36.47 28.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 2.63 109.251 175.164 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -87.13 -7.7 57.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 3.08 111.066 -174.015 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 150.47 -113.08 0.57 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.467 1.104 . . . . 2.8 110.984 -178.945 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 38.9 tt0 -109.18 -36.44 6.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 0.754 . . . . 3.22 110.286 177.279 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 31.9 mttt -134.13 169.31 17.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 3.99 109.33 -177.688 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -165.68 150.63 8.7 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.549 1.156 . . . . 2.5 111.045 -177.783 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.433 ' OE1' ' NZ ' ' A' ' 31' ' ' LYS . 14.5 mt-10 -61.57 163.37 7.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 3.22 110.287 -169.471 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -81.94 -8.69 59.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 4.22 109.272 177.391 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 77.01 -67.49 0.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 3.6 110.28 176.784 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 17.4 p30 -179.96 -179.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 2.48 109.294 178.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 88' ' ' PHE . . . . . 0.554 ' CD1' ' O ' ' A' ' 124' ' ' GLY . 22.5 m-85 -131.79 42.57 3.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.376 1.047 . . . . 2.65 111.06 177.695 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 59.5 mt -59.7 -39.87 80.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 1.33 109.325 177.409 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.6 mp -87.9 163.82 16.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 2.24 109.29 -179.158 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 49.8 mtpt -130.79 175.83 8.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.158 . . . . 2.78 109.305 -176.045 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 38.9 m80 -90.7 91.8 8.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 2.48 109.588 173.576 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 47.6 p -67.15 -18.61 65.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 1.35 110.372 -179.298 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 143.56 -142.47 11.3 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.589 1.181 . . . . 0.82 110.957 179.735 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 140.35 25.49 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.446 1.761 . . . . 0.83 111.026 -179.432 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 95.5 30.53 8.06 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.523 1.139 . . . . 0.72 110.973 174.671 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -116.02 138.32 46.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.54 0.788 . . . . 1.54 109.31 179.331 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.1 tp -92.76 100.97 13.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 2.2 109.327 -178.42 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.4 p -108.94 176.33 5.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.09 . . . . 2.14 110.034 179.046 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 3.5 ppp? -137.74 142.3 40.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 3.09 110.977 176.253 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 101' ' ' ALA . . . . . 0.53 ' HB3' ' CE1' ' A' ' 113' ' ' PHE . . . -96.12 177.5 5.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 1.7 109.323 -174.733 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 19.8 p30 178.47 168.88 0.84 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 3.12 109.286 176.184 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -108.37 47.07 0.92 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.433 1.083 . . . . 1.33 109.269 176.259 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 127.19 179.61 15.89 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.456 1.098 . . . . 1.36 110.96 -178.153 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 127.91 11.06 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.448 1.762 . . . . 1.74 111.018 -178.752 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 56.0 t-20 58.92 48.19 11.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 4.92 109.244 176.665 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 61.4 m -118.24 -31.35 5.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 3.01 110.392 -176.391 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -133.63 140.8 47.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 8.23 109.296 -178.129 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -153.52 33.28 0.76 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.385 1.053 . . . . 2.7 110.988 -175.73 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 8.4 t -152.61 47.68 0.73 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.464 0.744 . . . . 3.44 110.055 -179.622 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -156.33 163.38 39.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 4.65 110.217 -179.048 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 4.1 p90 -156.57 143.4 18.65 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 3.07 111.001 173.218 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.53 ' CE1' ' HB3' ' A' ' 101' ' ' ALA . 17.6 m-85 -130.91 112.87 13.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 5.44 110.981 -173.833 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 13.2 mt -79.69 97.02 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.09 109.287 -172.915 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 42.0 t -63.21 122.71 16.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.415 1.072 . . . . 2.0 108.244 178.903 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 116' ' ' THR . . . . . 0.461 ' O ' ' HB2' ' A' ' 117' ' ' ALA . 40.3 m -124.22 47.21 2.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 1.51 110.406 -177.842 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 117' ' ' ALA . . . . . 0.461 ' HB2' ' O ' ' A' ' 116' ' ' THR . . . 179.14 179.34 0.43 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.72 109.311 175.826 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 26.5 tttt -79.92 94.63 5.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 4.35 109.304 179.724 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 69.6 p -109.23 78.24 1.12 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.87 110.307 179.107 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -82.4 -7.65 59.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.415 1.072 . . . . 3.73 110.258 -175.564 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.9 p90 -94.96 0.98 55.16 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.15 . . . . 0.88 108.006 -178.798 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 57.2 mt -126.56 19.35 7.37 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 1.21 109.374 176.401 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 52.0 t0 -74.02 135.95 43.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 1.99 109.263 -176.176 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 124' ' ' GLY . . . . . 0.554 ' O ' ' CD1' ' A' ' 88' ' ' PHE . . . 80.88 -60.14 4.67 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 4.82 110.998 177.438 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 125' ' ' LYS . . . . . 0.412 ' C ' ' O ' ' A' ' 124' ' ' GLY . 0.4 OUTLIER -43.79 -47.4 8.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.764 . . . . 7.16 109.248 -168.033 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 14.8 m-70 -104.44 27.23 8.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 3.72 109.666 -162.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 14.1 t 64.66 153.49 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 1.74 109.353 169.209 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 91.6 t -143.3 121.82 7.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.148 . . . . 0.67 109.287 160.563 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 23.1 p90 -141.02 30.54 1.81 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 3.47 111.01 -171.295 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 176.9 168.54 36.97 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.132 . . . . 0.69 111.0 176.508 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 35.4 ttpt -145.0 143.4 30.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 0.739 . . . . 3.3 109.246 -179.367 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 54.8 t -69.26 126.74 29.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.51 1.131 . . . . 0.89 109.297 -179.709 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 13.9 tttp -113.13 81.34 1.48 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 4.3 109.248 -176.855 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 67.62 60.03 0.47 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 2.93 110.333 178.328 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -152.6 26.84 0.85 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.465 1.103 . . . . 1.33 111.018 177.293 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -77.59 -27.38 51.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 0.772 . . . . 1.57 111.019 -175.476 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 13.1 p-10 -67.11 -39.57 86.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 3.54 109.25 -175.811 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 43.7 mm -73.61 -36.68 47.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 1.13 109.328 -179.143 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 40.0 t -65.18 -42.19 93.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 1.15 109.298 178.717 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -69.48 -36.75 76.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 3.28 110.245 -179.182 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.27 -55.6 31.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.16 . . . . 0.99 109.323 -178.349 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 18.2 ptp -70.34 -19.58 63.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 2.14 110.971 -175.881 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 9.7 tt0 -72.38 -46.18 56.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.597 1.185 . . . . 2.46 110.299 175.43 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 68.7 ttt-85 -65.94 -25.53 67.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 6.04 110.242 -178.734 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 9.1 m-85 -85.04 3.97 36.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 2.86 111.055 -178.948 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -71.34 -149.73 0.72 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.512 1.133 . . . . 1.57 111.018 177.574 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 147' ' ' SER . . . . . 0.678 ' O ' ' CB ' ' A' ' 148' ' ' ARG . 2.3 m -172.89 -33.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 0.739 . . . . 3.01 109.971 -177.332 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 148' ' ' ARG . . . . . 0.678 ' CB ' ' O ' ' A' ' 147' ' ' SER . 30.7 ttm180 108.2 -32.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.092 . . . . 9.28 110.299 168.795 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -67.33 -22.91 65.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 2.89 109.323 178.041 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 119.88 50.8 0.28 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.517 1.135 . . . . 2.72 111.024 178.714 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 4.9 mtpp -154.14 154.45 33.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.418 0.717 . . . . 5.95 109.279 175.522 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 152' ' ' THR . . . . . 0.591 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.5 OUTLIER -150.25 132.77 15.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.121 . . . . 4.01 110.408 -178.332 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 153' ' ' SER . . . . . 0.591 ' C ' ' O ' ' A' ' 152' ' ' THR . 10.0 p 21.43 64.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 6.86 110.017 176.398 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 37.2 tttm 72.06 -79.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 7.83 109.284 172.297 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 55.5 mttt -147.3 140.09 24.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 5.18 109.319 -174.665 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 156' ' ' ILE . . . . . 0.543 HD13 HG22 ' A' ' 12' ' ' VAL . 25.9 mm -120.62 128.98 76.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 1.79 109.288 179.044 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 157' ' ' THR . . . . . 0.449 HG23 ' CE1' ' A' ' 53' ' ' PHE . 1.3 p -147.64 145.52 28.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 2.5 110.442 -178.65 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 24.2 mt -74.85 137.79 22.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.441 1.088 . . . . 1.92 109.284 170.238 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -92.24 -56.32 3.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 1.96 109.251 174.135 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -159.97 160.98 34.02 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 4.15 109.264 -179.275 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 4.7 m -139.91 160.22 40.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 2.24 108.271 175.911 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -161.51 150.82 20.76 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.457 1.098 . . . . 1.83 111.014 -179.235 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 42.3 tt0 -100.71 129.7 46.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.765 . . . . 4.54 110.327 178.766 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 10.7 mt -84.7 78.78 9.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 1.71 109.287 -179.084 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 42.6 mm-40 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 5.71 110.333 179.232 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 79.1 m-20 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.262 -0.644 . . . . 2.88 109.262 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 147.13 33.58 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.462 1.77 . . . . 2.09 111.057 -178.881 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 56.2 m -99.98 154.66 18.21 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.537 1.148 . . . . 1.0 110.39 -173.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.9 m -118.27 164.28 14.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 1.33 109.311 177.524 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 35.9 p90 -132.07 152.93 50.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 2.29 111.015 177.685 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.601 ' CE2' HD11 ' A' ' 10' ' ' ILE . 0.3 OUTLIER -151.43 114.31 4.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 5.9 111.015 -174.658 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.432 ' C ' HD12 ' A' ' 10' ' ' ILE . 5.3 t0 -91.79 133.48 35.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 2.55 109.309 -174.766 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.601 HD11 ' CE2' ' A' ' 8' ' ' PHE . 1.7 mp -98.28 142.86 13.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 1.72 109.246 -178.104 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -141.2 108.47 5.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 1.04 109.336 174.401 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.473 HG13 HD13 ' A' ' 156' ' ' ILE . 57.3 t -99.05 101.27 11.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.99 109.261 -178.458 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 43.68 83.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 3.13 109.295 -176.785 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 46.48 37.77 8.8 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.444 1.09 . . . . 1.76 111.015 173.943 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -147.47 100.99 3.77 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.582 0.813 . . . . 3.04 110.316 176.295 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 115.04 4.17 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.442 1.759 . . . . 1.27 111.004 179.827 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -74.38 -39.62 62.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 2.19 109.282 178.472 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 148.58 -163.1 28.98 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.532 1.145 . . . . 0.89 110.953 178.903 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 19.5 ttm-85 -109.48 143.62 38.85 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 0.771 . . . . 4.39 110.253 -171.331 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 26.4 t -126.35 143.25 40.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 2.01 109.312 174.223 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 55.9 p -126.05 153.21 44.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.15 . . . . 1.88 110.039 -178.645 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 46.7 m-85 -138.0 133.35 33.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 1.69 110.991 -177.62 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -78.32 141.38 38.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 2.88 110.327 173.52 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.462 HD13 ' HA ' ' A' ' 24' ' ' LEU . 2.1 mm? -116.18 112.15 21.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 2.04 109.329 -179.012 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.5 m-85 -78.26 70.97 4.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 2.39 111.024 -179.233 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.93 -20.02 58.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 1.16 109.305 -176.627 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 33.2 t0 -93.37 43.42 1.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 3.55 109.307 -174.311 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 ptmt -177.9 -37.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 3.24 109.259 176.168 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.6 m -131.08 82.18 64.34 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 0.86 109.239 172.644 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 177.81 8.1 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.506 1.793 . . . . 3.29 110.982 163.621 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? 76.3 -62.0 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 3.97 109.242 -179.196 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 8.6 m -64.2 -48.38 76.12 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.481 1.113 . . . . 1.27 110.423 175.138 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.41 -41.0 93.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.91 109.302 175.811 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 24.4 tp10 -60.4 -48.47 81.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 3.86 110.336 -176.152 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 48.5 t30 -51.15 -58.57 5.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 3.11 109.333 -177.813 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -62.08 -43.97 97.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 3.29 110.94 -176.862 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.0 tpp180 -51.04 -45.68 61.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 5.2 110.301 176.364 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -70.55 -45.53 65.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 1.38 109.31 -173.649 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 59.6 mt -64.6 -32.71 74.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 1.71 109.352 -177.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 57.7 m -65.04 -65.93 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 3.13 109.956 -179.543 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 13.4 t -69.32 -18.41 63.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.175 . . . . 3.11 110.447 -175.288 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 69.4 24.88 75.93 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.46 1.1 . . . . 2.93 110.961 170.214 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 10.3 mm-40 -75.76 -16.87 60.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 0.791 . . . . 5.64 110.306 177.084 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.3 -14.96 56.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 4.12 109.297 -179.472 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 127.28 -23.75 5.43 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 3.91 110.976 172.639 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 5.3 p90 -152.7 175.91 12.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 0.765 . . . . 2.82 110.989 -174.134 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 108.29 131.68 6.52 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.535 1.147 . . . . 2.48 111.018 179.059 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 53.37 35.55 20.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 0.781 . . . . 7.75 110.947 168.82 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -155.88 48.91 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 2.47 109.279 178.16 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -159.9 61.03 0.3 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.548 1.155 . . . . 2.49 111.018 179.881 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 51' ' ' SER . . . . . 0.401 ' HA ' HG22 ' A' ' 157' ' ' THR . 2.4 m 66.6 -175.13 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 0.783 . . . . 6.05 109.968 -178.613 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 39.6 t -137.63 122.84 19.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 5.48 108.306 178.752 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 83.1 t80 -173.98 124.01 0.34 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 9.68 111.002 177.77 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -163.98 -69.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 3.26 109.588 176.747 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 29.9 ttt85 -175.01 130.77 0.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 4.5 110.262 -178.256 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 12.5 mt -133.17 127.87 55.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 1.05 109.329 179.413 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.426 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 76.1 mt -128.35 128.92 23.63 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 1.24 109.291 176.186 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' PRO . . . . . 0.426 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.4 Cg_endo -75.04 126.57 10.03 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.478 1.778 . . . . 0.95 110.998 -178.519 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.42 42.74 40.34 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.543 1.152 . . . . 0.79 110.969 177.487 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.414 ' CD2' ' HG2' ' A' ' 61' ' ' MET . 2.8 t80 -161.12 -63.85 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 0.725 . . . . 2.19 111.028 174.768 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.414 ' HG2' ' CD2' ' A' ' 60' ' ' PHE . 0.4 OUTLIER -163.45 147.06 10.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.551 1.157 . . . . 1.95 111.069 -175.86 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 71.0 m -143.48 148.46 36.09 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 2.67 108.335 177.473 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 63' ' ' GLN . . . . . 0.589 ' CG ' ' HA ' ' A' ' 113' ' ' PHE . 0.1 OUTLIER -169.32 -149.8 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 6.55 110.256 -176.177 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 64' ' ' GLY . . . . . 0.403 ' N ' ' OE1' ' A' ' 63' ' ' GLN . . . 112.78 108.45 2.92 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.502 1.126 . . . . 4.15 110.976 -175.856 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 65' ' ' GLY . . . . . 0.414 ' O ' ' C ' ' A' ' 66' ' ' ASP . . . 154.69 -163.28 31.18 Favored Glycine 0 CA--C 1.531 1.067 0 N-CA-C 111.003 -0.839 . . . . 3.28 111.003 178.878 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.414 ' C ' ' O ' ' A' ' 65' ' ' GLY . 1.1 p-10 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.501 0.765 . . . . 7.49 109.285 179.181 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 77' ' ' SER . . . . . 0.661 ' O ' ' N ' ' A' ' 79' ' ' TYR . 44.0 t . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.034 -0.358 . . . . 3.96 110.034 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 78' ' ' ILE . . . . . 0.45 ' C ' ' O ' ' A' ' 77' ' ' SER . 0.5 OUTLIER 38.24 -87.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 2.62 109.27 176.152 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 79' ' ' TYR . . . . . 0.661 ' N ' ' O ' ' A' ' 77' ' ' SER . 72.4 m-85 -65.62 -11.94 48.93 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 4.14 111.017 -165.355 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.67 -177.44 47.45 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.514 1.134 . . . . 2.82 110.974 178.003 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 36.2 mt-10 -71.04 -34.66 71.47 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.504 0.767 . . . . 3.21 110.278 178.679 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 39.6 mttp -143.12 163.51 32.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 3.88 109.289 -173.774 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 15.0 p90 -168.32 165.65 12.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 2.63 111.007 173.172 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -72.51 156.78 38.66 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.45 1.094 . . . . 6.56 110.323 -172.276 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 8.9 p-10 -73.18 160.9 31.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.173 . . . . 4.33 109.308 177.457 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -86.51 -63.56 1.29 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 4.04 110.306 -179.43 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -176.8 158.4 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 2.73 109.249 179.584 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 52.8 m-85 -102.0 46.98 0.91 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.409 1.068 . . . . 2.16 111.001 179.292 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 67.8 mt -63.33 -29.77 48.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.14 . . . . 1.22 109.301 174.633 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.455 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.1 mm? -82.99 170.72 14.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 2.49 109.295 -179.547 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 15.2 mtpp -140.07 178.77 7.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 2.77 109.268 179.293 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 92' ' ' HIS . . . . . 0.565 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 10.7 m170 -110.6 88.01 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 2.31 109.633 -179.574 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.1 p -66.85 -43.92 82.38 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.466 1.104 . . . . 0.96 110.429 -177.881 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 169.64 -138.58 5.12 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.422 1.076 . . . . 0.58 111.031 -179.125 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 157.75 42.62 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.54 1.811 . . . . 0.75 110.971 -179.372 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 77.16 31.6 51.76 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.394 1.059 . . . . 0.8 110.967 178.442 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 5.7 mm -121.57 125.74 73.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 0.771 . . . . 0.97 109.329 -177.864 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 14.6 tp -82.39 92.34 6.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.426 1.079 . . . . 1.88 109.239 -175.775 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 57.0 m -103.4 161.77 13.57 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 2.6 109.969 -178.511 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -110.56 -177.59 3.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 1.94 111.06 -174.518 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -144.84 165.99 26.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 1.59 109.356 -178.51 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -164.4 148.27 9.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 3.97 109.288 -179.175 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -104.05 34.86 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 1.71 109.273 179.305 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 147.73 -170.56 28.43 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.567 1.167 . . . . 2.07 110.976 -178.861 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 124.0 8.32 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.503 1.791 . . . . 2.65 110.998 178.298 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 6.2 m120 59.45 46.21 12.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 4.92 109.313 171.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 24.6 p -109.23 -4.73 16.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 2.95 110.337 173.186 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 10.8 m120 -60.61 129.63 42.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 4.51 109.283 -172.444 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -126.5 -79.12 0.3 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.521 1.138 . . . . 3.31 111.06 172.551 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 110' ' ' SER . . . . . 0.538 ' O ' ' C ' ' A' ' 111' ' ' GLN . 82.8 p -121.52 -93.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 0.749 . . . . 3.57 109.978 167.204 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.538 ' C ' ' O ' ' A' ' 110' ' ' SER . 22.5 mp0 30.75 78.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 4.43 110.31 168.876 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 112' ' ' PHE . . . . . 0.406 ' O ' ' HG3' ' A' ' 63' ' ' GLN . 1.3 p90 -106.45 -176.32 3.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 3.69 111.005 166.182 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.589 ' HA ' ' CG ' ' A' ' 63' ' ' GLN . 97.0 m-85 -156.77 27.82 0.32 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 5.66 111.036 177.531 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 114' ' ' ILE . . . . . 0.5 HG22 ' H ' ' A' ' 115' ' ' CYS . 1.2 mt 42.04 -144.86 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 3.26 109.294 -176.365 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 115' ' ' CYS . . . . . 0.5 ' H ' HG22 ' A' ' 114' ' ' ILE . 0.7 OUTLIER -167.33 128.68 1.56 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.579 1.175 . . . . 1.58 108.32 174.345 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 26.9 m -114.64 22.31 13.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 1.36 110.385 179.082 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -170.17 177.72 4.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.75 109.376 178.36 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 30.7 tttp -80.9 136.21 36.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 4.03 109.294 178.352 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 22.3 p -134.98 89.18 2.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 1.36 110.448 -179.836 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 78.7 mt-10 -82.25 -17.04 47.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 3.09 110.306 -173.697 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 30.0 p90 -91.94 -11.01 37.4 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.977 -1.12 . . . . 1.28 107.977 -176.064 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 51.9 mt -103.79 -14.66 15.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.167 . . . . 1.17 109.285 173.698 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 123' ' ' ASP . . . . . 0.565 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 16.2 t70 -56.13 -50.45 71.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.588 1.18 . . . . 2.29 109.326 -175.124 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -101.15 67.31 0.46 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 2.67 111.061 179.241 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.47 -51.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 6.11 109.3 -176.4 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 29.8 m170 -104.18 167.88 9.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 3.03 109.551 -171.779 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 53.4 t -101.66 145.96 10.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.92 109.308 -173.116 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 13.9 t -127.12 132.56 69.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.63 109.324 171.444 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 14.4 p90 -150.08 30.6 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 3.43 110.958 -170.785 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -177.34 176.12 47.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.58 1.175 . . . . 0.65 111.015 175.699 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 2.5 ttpm? -154.7 141.14 18.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 0.762 . . . . 3.07 109.332 -178.717 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 97.4 t -71.06 124.42 27.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.8 109.31 -179.779 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 37.7 tttt -103.93 71.76 1.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 3.65 109.33 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 69.27 159.0 0.17 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 3.26 110.27 -176.184 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 106.58 0.63 37.18 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.83 111.029 -176.855 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.3 mtp -56.55 -28.12 59.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 1.45 111.051 -179.745 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 69.4 m-80 -64.26 -37.48 87.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 3.33 109.291 -178.437 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 138' ' ' ILE . . . . . 0.465 HD12 ' N ' ' A' ' 138' ' ' ILE . 1.9 mp -72.11 -33.38 46.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 1.11 109.25 -179.644 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 73.0 t -69.83 -36.64 70.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.95 109.341 175.327 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -69.76 -26.32 64.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.092 . . . . 3.98 110.326 -179.366 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -72.96 -41.19 64.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 1.1 109.324 173.709 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 26.3 ttp -64.2 -46.12 85.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.586 1.179 . . . . 1.49 111.023 -177.665 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.28 -21.73 65.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 4.53 110.247 -175.474 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 2.5 tpp180 -67.02 -27.09 67.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 5.34 110.271 -176.659 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 28.2 m-85 -85.98 -6.48 59.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 3.13 110.976 -177.349 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -76.0 -164.0 15.68 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.521 1.138 . . . . 1.46 110.953 178.694 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 14.5 t -153.72 -78.64 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.767 . . . . 3.53 110.017 179.231 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 8.2 ptm180 -179.96 -38.06 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.535 1.147 . . . . 7.84 110.261 -179.268 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 24.6 p-10 -60.12 -26.63 66.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 2.86 109.317 176.745 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 104.97 25.54 6.74 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.491 1.119 . . . . 2.42 110.983 177.96 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 36.6 ttpt -132.3 140.49 48.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 6.44 109.33 177.067 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 24.2 p -83.38 159.43 21.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 2.4 110.386 -177.578 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 3.2 t -80.34 -11.74 59.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 3.78 110.045 174.143 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 66.5 mttt -125.11 -147.38 0.37 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 5.39 109.265 176.335 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -134.2 117.97 17.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 4.62 109.34 -176.364 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 156' ' ' ILE . . . . . 0.542 ' O ' HG23 ' A' ' 157' ' ' THR . 14.8 mm -89.02 146.75 5.79 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.621 1.201 . . . . 1.56 109.315 176.463 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 157' ' ' THR . . . . . 0.542 HG23 ' O ' ' A' ' 156' ' ' ILE . 0.2 OUTLIER -155.07 138.93 16.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 1.54 110.434 175.271 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 3.3 mt -83.98 110.69 18.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 1.35 109.332 175.367 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.69 -63.68 1.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.86 109.302 179.404 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 44.6 m-20 -162.97 170.28 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 3.36 109.241 -177.881 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.7 p -163.18 177.09 9.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.383 1.052 . . . . 1.66 108.332 -178.417 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 168.19 -169.48 41.49 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.514 1.134 . . . . 1.4 110.95 175.058 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 21.3 tt0 -102.72 137.17 41.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 0.785 . . . . 2.88 110.338 -178.326 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 34.7 mt -79.68 72.64 6.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.422 1.077 . . . . 2.04 109.343 177.94 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 6.92 110.335 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.331 -0.618 . . . . 2.76 109.331 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 147.33 33.45 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.456 1.766 . . . . 1.43 110.935 -178.443 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 61.9 m -115.85 143.48 45.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.101 . . . . 1.3 110.384 -175.559 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 18.4 m -136.03 172.12 16.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 1.17 109.325 179.134 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 27.3 p90 -152.18 150.14 29.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.418 1.074 . . . . 2.08 111.07 175.073 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 53.4 m-85 -133.39 122.94 24.48 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.478 1.112 . . . . 3.42 111.026 174.841 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -79.86 124.21 28.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 2.22 109.246 179.744 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 17.5 mm -101.58 133.47 44.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 1.23 109.309 -175.705 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -125.25 123.19 38.97 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.522 1.139 . . . . 1.06 109.313 -179.647 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 95.1 t -104.43 99.7 8.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.563 1.164 . . . . 1.21 109.296 178.062 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 49.42 82.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 2.48 109.32 -178.696 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 46.04 44.88 14.44 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.427 1.08 . . . . 1.51 111.073 175.612 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 30.6 tt0 -154.54 104.67 2.36 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.449 0.735 . . . . 4.12 110.358 177.284 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 113.73 3.86 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.499 1.789 . . . . 1.1 111.019 -179.086 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -70.02 -44.0 70.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.569 1.168 . . . . 1.9 109.296 179.146 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 148.28 -176.7 26.97 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.405 1.065 . . . . 0.89 111.029 179.575 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -93.82 127.99 39.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 4.96 110.254 179.849 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 37.3 t -79.21 -55.04 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.409 1.068 . . . . 3.36 109.292 -178.751 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 77.4 122.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 1.86 109.995 177.456 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 16.0 m-85 -128.84 163.26 25.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 1.89 110.98 178.823 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -125.8 133.01 52.16 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 2.05 110.224 175.774 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 47.3 mt -100.22 141.84 32.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 2.12 109.363 -174.671 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.443 ' O ' HG22 ' A' ' 29' ' ' VAL . 43.5 m-85 -96.5 74.4 2.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.579 1.175 . . . . 1.89 111.005 176.952 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -83.82 1.47 42.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 1.03 109.29 -173.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 44.4 t0 -90.64 40.76 1.03 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 2.31 109.363 -178.45 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.79 -36.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 3.71 109.275 -178.772 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.985 HG11 ' CE1' ' A' ' 129' ' ' PHE . 18.9 m -126.61 72.1 73.56 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 1.35 109.235 177.597 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -12.83 21.65 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.479 1.778 . . . . 2.5 111.027 -177.66 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 67.6 mttt -78.89 -58.6 3.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 4.94 109.384 -178.424 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 86.5 m -72.67 -31.76 65.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.416 1.073 . . . . 1.5 110.43 -174.125 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.21 -36.54 82.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.7 109.329 178.004 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.8 tp10 -68.79 -32.44 72.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 3.76 110.3 178.128 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 30.4 m-80 -77.59 51.94 0.94 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 3.18 109.322 173.262 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -173.45 -52.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 3.0 110.987 -176.205 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 8.3 tmm_? -61.65 -39.47 91.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.593 1.183 . . . . 5.41 110.275 175.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.43 -36.37 83.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 1.1 109.315 -178.193 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 96.9 mt -75.36 -33.15 61.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 1.57 109.279 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 14.7 m -75.19 -24.6 57.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 2.3 109.994 -179.318 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 90.8 m -99.13 -67.26 0.86 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.428 1.08 . . . . 3.6 110.443 -177.91 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.2 -11.91 24.2 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.59 1.181 . . . . 3.3 111.057 -177.796 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 8.7 tp10 -71.45 73.05 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 0.777 . . . . 6.76 110.282 177.893 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -176.25 -39.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 4.05 109.353 -172.625 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 171.45 -42.3 0.18 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.44 1.087 . . . . 4.83 111.019 -178.749 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 7.3 p90 -168.78 173.0 7.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 4.01 110.986 -174.118 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -125.17 -156.92 9.5 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.465 1.103 . . . . 2.78 110.968 -177.452 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -98.98 9.9 42.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 0.767 . . . . 7.0 110.962 -178.467 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 49' ' ' LYS . . . . . 0.428 ' HZ3' ' C ' ' A' ' 160' ' ' ASP . 0.1 OUTLIER -75.2 80.03 2.32 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 5.23 109.32 -179.837 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 153.65 50.12 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.521 1.138 . . . . 4.18 111.02 176.23 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 40.2 m -162.21 165.28 27.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 0.781 . . . . 5.4 110.094 -178.079 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 22.3 p -147.5 152.93 38.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 3.87 108.27 178.516 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -70.63 171.27 10.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 7.34 110.985 -178.096 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 4.8 p80 -157.58 38.41 0.28 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.414 1.071 . . . . 2.7 109.581 -178.036 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -172.8 93.62 0.11 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 4.8 110.272 179.713 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 10.2 mt -133.04 120.07 39.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 1.15 109.271 178.301 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 46.8 mt -136.48 131.95 18.6 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 1.02 109.282 179.218 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 133.53 16.6 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.448 1.762 . . . . 1.2 110.948 -179.329 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 72.76 37.57 57.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.568 1.168 . . . . 1.06 110.97 178.656 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.427 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 2.6 t80 -156.69 -68.68 0.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 2.03 110.995 175.716 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.427 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.48 173.41 5.58 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.618 1.199 . . . . 1.32 111.008 -175.283 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 62' ' ' CYS . . . . . 0.663 ' O ' ' CB ' ' A' ' 63' ' ' GLN . 0.5 OUTLIER -160.0 126.87 4.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 3.06 108.321 -175.179 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 63' ' ' GLN . . . . . 0.663 ' CB ' ' O ' ' A' ' 62' ' ' CYS . 23.4 tt0 119.79 162.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.451 1.094 . . . . 8.67 110.253 155.773 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 168.24 -132.23 2.52 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.508 1.13 . . . . 2.37 110.968 -171.872 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 95.15 -113.39 4.6 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.035 -0.826 . . . . 2.71 111.035 167.546 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.9 t70 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.548 0.793 . . . . 6.87 109.301 -175.242 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 77' ' ' SER . . . . . 0.533 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 18.0 t . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.083 -0.34 . . . . 2.24 110.083 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 78' ' ' ILE . . . . . 0.533 ' N ' ' OG ' ' A' ' 77' ' ' SER . 4.1 pt -95.38 -18.51 6.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 1.98 109.3 -175.757 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 37.2 m-85 -109.61 -0.44 18.67 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.436 1.085 . . . . 3.51 110.991 -179.269 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 163.08 -140.21 6.36 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.127 . . . . 3.07 110.994 -179.619 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.1 mt-10 -99.97 -30.12 12.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 0.781 . . . . 4.45 110.363 172.639 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 73.0 mttt -142.8 169.82 16.85 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.487 1.117 . . . . 4.71 109.299 -178.441 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 36.0 p90 -164.56 168.51 18.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 3.92 110.946 173.127 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -68.74 165.7 19.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 3.92 110.337 -171.858 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 44.8 m-20 -91.76 168.6 11.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 3.13 109.257 177.908 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -97.66 -58.51 1.98 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.521 1.138 . . . . 3.81 110.268 179.045 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 15.9 p30 178.21 -178.34 0.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 2.58 109.263 -176.036 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 92.1 m-85 -126.42 47.15 2.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.42 1.075 . . . . 2.18 111.002 172.953 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 60.7 mt -68.41 -22.66 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.599 1.187 . . . . 0.89 109.301 -179.204 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.546 HD22 ' N ' ' A' ' 90' ' ' LEU . 1.6 mm? -92.14 175.29 6.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 2.64 109.327 -177.363 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 40.2 mtmt -144.03 179.98 6.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.086 . . . . 2.86 109.346 -178.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 29.4 m80 -100.3 89.26 3.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 2.69 109.591 174.103 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 21.6 p -74.81 -18.76 60.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 1.14 110.385 -172.937 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 149.54 -148.73 20.35 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.506 1.129 . . . . 0.6 110.965 179.751 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 150.34 38.13 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.539 1.81 . . . . 0.63 111.032 -178.008 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.37 11.42 58.39 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.462 1.101 . . . . 0.98 111.026 178.824 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.6 mm -96.15 135.95 28.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 0.766 . . . . 0.9 109.255 -177.015 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 4.8 tt -100.77 112.37 24.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 1.71 109.285 179.133 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 66.3 m -121.71 154.27 37.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 2.07 110.043 -177.089 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 88.2 mtp -111.12 133.56 53.39 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.566 1.166 . . . . 2.2 111.017 -177.62 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -78.74 160.05 27.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 1.8 109.309 177.68 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -166.69 133.05 2.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.367 1.042 . . . . 2.92 109.296 -174.903 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -93.75 56.9 2.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 1.48 109.286 177.66 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 113.7 179.54 19.11 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.524 1.14 . . . . 1.19 110.979 -179.861 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 141.77 27.02 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.435 1.755 . . . . 1.6 111.004 -177.755 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 80.1 m-20 53.06 34.07 16.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 3.25 109.252 175.699 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 107' ' ' THR . . . . . 0.466 ' O ' ' CG2' ' A' ' 107' ' ' THR . 1.0 OUTLIER -123.62 3.37 8.95 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 2.52 110.425 177.817 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 5.1 p30 -57.61 136.95 56.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.427 1.079 . . . . 3.98 109.337 -174.154 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -97.54 -64.47 0.89 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.477 1.11 . . . . 2.1 110.979 -179.738 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 110' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 111' ' ' GLN . 1.8 t 171.44 -35.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 0.795 . . . . 3.24 110.006 -176.928 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.432 ' C ' ' O ' ' A' ' 110' ' ' SER . 10.7 mp0 -35.55 124.25 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 3.94 110.264 179.127 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 1.5 p90 -119.72 142.32 48.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 2.82 110.983 171.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.58 ' CG ' ' O ' ' A' ' 113' ' ' PHE . 22.5 p90 -135.54 99.67 4.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 4.84 110.984 -173.389 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 114' ' ' ILE . . . . . 0.57 ' N ' ' O ' ' A' ' 62' ' ' CYS . 5.4 mt -47.66 129.32 3.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 1.62 109.333 -176.372 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 87.5 m -92.31 119.99 32.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 1.61 108.338 173.449 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 28.6 m -111.76 36.8 3.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 1.61 110.44 -179.184 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.27 172.01 4.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.7 109.262 177.583 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 13.0 ttpt -87.32 87.55 7.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.577 1.173 . . . . 3.33 109.325 -178.817 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 69.2 p -90.15 97.32 11.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.88 110.386 -177.922 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -74.4 -26.23 59.96 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.431 1.082 . . . . 2.96 110.311 -175.187 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 14.9 p90 -85.83 -2.14 57.95 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.011 -1.107 . . . . 0.91 108.011 -172.008 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.4 mt -114.55 6.44 15.82 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.41 1.069 . . . . 1.2 109.33 175.909 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 38.3 t70 -70.06 -41.54 74.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 2.1 109.257 -173.765 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -116.26 57.34 0.5 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.552 1.157 . . . . 2.41 111.031 -177.024 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -154.73 -54.8 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 0.772 . . . . 5.68 109.285 -174.629 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 24.2 m-70 -98.7 166.58 11.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 2.22 109.504 -173.058 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 127' ' ' VAL . . . . . 0.606 ' CG1' ' CE2' ' A' ' 129' ' ' PHE . 75.6 t -99.4 144.42 12.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.138 . . . . 1.52 109.295 -175.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 128' ' ' VAL . . . . . 0.465 ' O ' ' CD1' ' A' ' 129' ' ' PHE . 3.5 t -137.67 109.36 6.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.585 1.178 . . . . 0.97 109.292 -177.37 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.985 ' CE1' HG11 ' A' ' 29' ' ' VAL . 23.3 m-85 -138.09 42.16 2.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 7.4 111.013 177.762 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 177.75 171.57 41.32 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.514 1.134 . . . . 0.71 110.942 174.845 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -158.54 167.39 29.72 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.536 0.786 . . . . 3.04 109.216 175.107 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 73.9 t -74.09 143.82 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 1.14 109.343 -179.164 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -91.58 -76.7 0.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.163 . . . . 4.17 109.298 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -147.01 76.25 1.41 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 3.35 110.351 -178.649 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -168.8 36.85 0.2 Allowed Glycine 0 CA--C 1.528 0.899 0 O-C-N 124.456 1.098 . . . . 0.84 111.075 177.736 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 2.3 mtp -69.6 -22.63 63.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 0.742 . . . . 1.53 110.941 -179.112 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 5.7 t30 -68.46 -40.58 80.97 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.567 1.167 . . . . 3.27 109.27 -176.942 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 138' ' ' ILE . . . . . 0.428 HD12 ' N ' ' A' ' 138' ' ' ILE . 2.2 mp -69.12 -30.79 47.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.36 109.244 179.572 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 59.8 t -70.88 -40.83 76.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 1.09 109.304 177.091 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.48 -29.75 69.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 3.86 110.216 -179.61 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -69.07 -46.48 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.93 109.276 174.56 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 1.9 mmm -51.55 -56.65 12.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 1.63 110.987 -178.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -64.28 -23.58 67.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 3.07 110.262 -171.627 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.59 -30.12 71.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 6.1 110.343 179.02 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 25.1 m-85 -101.73 17.63 22.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.443 1.089 . . . . 3.14 110.992 -175.603 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -89.15 -146.97 14.28 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.582 1.176 . . . . 1.84 110.992 177.665 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 53.8 p -154.81 176.98 11.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 0.781 . . . . 4.7 110.065 179.533 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 11.4 ptm85 -80.6 -23.25 39.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.168 . . . . 7.51 110.296 -179.045 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 2.8 p30 -92.62 -38.44 11.87 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.435 1.084 . . . . 4.32 109.25 -177.348 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 138.94 -41.02 1.39 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.51 1.131 . . . . 2.9 110.936 178.114 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 11.0 tmtt? -59.07 126.26 26.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.437 0.728 . . . . 5.52 109.262 -177.677 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 81.7 p -60.55 153.29 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 3.28 110.423 -174.508 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 77.8 p -76.55 -10.36 59.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 3.66 110.002 -173.015 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 3.4 ptpp? -152.91 -107.55 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 5.3 109.257 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 12.6 tptm -143.58 121.19 11.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 4.68 109.324 -173.325 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 5.8 mm -117.26 136.16 55.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.515 1.134 . . . . 1.67 109.344 175.118 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 30.0 p -141.77 161.75 37.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 1.37 110.363 -179.08 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 14.6 mt -102.16 112.4 35.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 2.05 109.258 179.539 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -67.77 -59.9 2.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.081 . . . . 0.91 109.315 -176.013 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 160' ' ' ASP . . . . . 0.428 ' C ' ' HZ3' ' A' ' 49' ' ' LYS . 1.7 p30 -166.32 169.38 14.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 3.36 109.354 -176.804 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 28.1 p -146.78 177.78 8.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.543 1.152 . . . . 2.4 108.22 -178.617 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 179.29 171.18 42.11 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.123 . . . . 1.54 111.0 175.873 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 10.9 pt20 -109.99 148.04 32.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 0.773 . . . . 2.99 110.309 178.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 27.1 mt -111.21 75.7 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 1.83 109.283 179.003 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 5.52 110.283 -177.611 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.276 -0.639 . . . . 3.54 109.276 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 169.86 21.69 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.436 1.756 . . . . 1.31 111.014 -179.41 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -124.92 146.44 49.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.455 1.097 . . . . 1.33 110.4 177.931 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.9 t -136.91 156.2 34.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 2.53 109.268 -177.058 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.8 p90 -124.74 148.87 47.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 2.34 110.96 177.61 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 71.7 m-85 -137.58 136.18 37.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 3.74 111.015 177.691 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -97.25 124.54 41.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 2.73 109.304 -179.288 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.532 ' N ' HD12 ' A' ' 10' ' ' ILE . 2.8 mp -102.5 127.92 55.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 1.2 109.313 178.437 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -112.02 116.98 31.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 1.03 109.317 -178.566 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 94.5 t -98.55 97.4 5.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.97 109.35 175.956 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER 55.57 81.55 0.12 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.618 1.199 . . . . 2.27 109.27 177.783 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.23 39.97 7.36 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.579 1.174 . . . . 1.52 111.007 175.243 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -154.62 120.62 2.71 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.503 0.767 . . . . 4.08 110.261 178.727 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 112.06 3.47 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.528 1.804 . . . . 1.16 111.002 -179.765 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 53.8 tp -72.22 -43.24 64.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 1.99 109.295 -178.186 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 163.99 -177.68 39.68 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.521 1.138 . . . . 0.75 110.964 -178.457 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 20.6 mtt85 -115.03 121.52 43.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 0.734 . . . . 5.22 110.309 -178.366 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 41.1 t -97.8 132.99 41.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 2.07 109.303 177.874 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 39.6 m -117.33 144.88 44.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 1.76 110.061 -176.96 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 72.1 m-85 -130.15 167.51 18.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 1.69 111.02 -176.136 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.0 pt-20 -132.16 134.19 45.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 2.51 110.282 171.012 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.429 HD22 ' N ' ' A' ' 24' ' ' LEU . 2.3 mm? -101.64 159.05 15.64 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.545 1.153 . . . . 2.37 109.314 -178.181 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 76.7 m-85 -117.99 70.2 0.8 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 2.11 110.965 175.742 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -54.08 -32.14 53.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 1.8 109.314 -175.648 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.4 t70 -57.76 -43.76 85.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 3.0 109.261 -178.162 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 55.5 mtmt -95.81 -21.87 17.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 3.97 109.302 -170.805 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -142.82 80.13 14.23 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 1.9 109.252 -179.847 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 165.58 30.96 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.441 1.758 . . . . 3.68 111.02 171.66 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 18.3 ttmt 76.9 -57.41 0.53 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.536 1.148 . . . . 4.17 109.3 -177.05 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' THR . . . . . 0.466 HG21 ' OE2' ' A' ' 86' ' ' GLU . 0.3 OUTLIER -54.91 -53.87 49.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 1.19 110.396 174.241 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.98 -35.07 74.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 1.09 109.283 179.822 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 33.1 tt0 -61.95 -55.82 25.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 3.69 110.309 -177.65 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 38.4 t30 -54.25 -48.94 70.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 3.61 109.293 -177.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -60.39 -50.97 71.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.422 1.076 . . . . 4.46 110.962 -177.119 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.5 tmm_? -65.34 -35.99 82.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.565 1.166 . . . . 4.26 110.293 -175.412 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -68.55 -48.49 64.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 1.73 109.347 -176.247 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 45.1 mt -60.5 -36.66 78.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 2.14 109.272 -175.064 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 14.8 m -59.07 -22.34 60.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 2.07 109.961 -177.098 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.9 t -133.25 37.08 3.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.469 1.106 . . . . 2.78 110.356 174.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -83.17 60.45 4.89 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.534 1.146 . . . . 2.5 110.988 -169.576 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.8 mt-10 -62.39 -13.03 25.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 7.79 110.286 171.847 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 24.4 ttpt -54.32 -36.03 63.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 3.82 109.287 176.495 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -156.8 -54.48 0.01 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.429 1.081 . . . . 4.24 111.038 -176.505 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.7 p90 -161.7 165.19 28.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 0.759 . . . . 3.02 110.93 -174.75 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.421 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . -168.42 85.32 0.09 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.464 1.102 . . . . 3.87 111.054 -178.474 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 48' ' ' TYR . . . . . 0.421 ' C ' ' O ' ' A' ' 47' ' ' GLY . 62.8 m-85 36.62 59.42 1.01 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 0.76 . . . . 6.2 111.015 177.543 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -137.62 29.69 2.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 3.96 109.323 177.124 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -173.61 41.05 0.14 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.488 1.117 . . . . 3.68 110.947 178.559 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 26.0 t -130.83 152.57 50.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 0.781 . . . . 4.72 109.999 -173.771 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 4.7 m -105.77 -152.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 4.39 108.276 174.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.436 ' CE1' HG22 ' A' ' 156' ' ' ILE . 7.0 m-85 -120.44 141.82 49.8 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 1.128 . . . . 6.93 111.031 179.832 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 24.4 m80 -68.79 -77.27 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 2.96 109.574 179.711 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 63.7 mtt85 -140.6 158.37 44.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 4.53 110.345 -174.458 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 8.8 mt -140.68 121.72 14.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.512 1.133 . . . . 0.84 109.286 176.706 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 62.6 mt -134.47 120.85 14.89 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.9 109.248 178.735 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 128.15 11.24 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.496 1.787 . . . . 1.11 110.999 -177.542 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 85.91 23.37 45.89 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.472 1.107 . . . . 1.16 111.009 177.19 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -140.58 -66.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 0.754 . . . . 2.09 110.947 175.877 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.597 ' SD ' ' CE2' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -167.01 158.51 12.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 1.73 110.991 -172.215 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 62' ' ' CYS . . . . . 0.824 ' SG ' ' SD ' ' A' ' 142' ' ' MET . 0.0 OUTLIER -132.4 170.69 14.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 2.0 108.308 167.75 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 63' ' ' GLN . . . . . 0.556 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 2.6 tp-100 -174.55 -116.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 6.93 110.245 172.453 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 137.16 -145.97 17.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.498 1.124 . . . . 2.22 110.958 -174.401 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 70.88 39.18 64.94 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 111.039 -0.825 . . . . 2.61 111.039 174.568 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 10.4 t0 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.461 0.742 . . . . 6.11 109.325 -178.684 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 27.3 t . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.036 -0.357 . . . . 2.53 110.036 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 11.4 pt -79.49 -12.76 13.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.106 . . . . 1.83 109.264 -175.552 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 11.8 m-85 -104.19 15.65 27.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 2.3 110.949 -176.247 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 95.01 52.37 1.78 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 2.45 111.012 175.936 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 81.89 -48.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 0.792 . . . . 4.06 110.321 173.267 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.1 mttm -131.97 169.08 16.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 5.78 109.275 -177.641 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 39.7 p90 -163.53 171.77 15.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 3.55 111.002 176.794 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -61.21 169.69 2.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.565 1.165 . . . . 4.38 110.319 -171.623 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -89.54 -157.29 0.45 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 2.81 109.303 176.741 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.466 ' OE2' HG21 ' A' ' 32' ' ' THR . 1.0 OUTLIER -138.76 -93.37 0.19 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 5.85 110.309 -177.924 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 12.3 p30 -158.3 179.93 8.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 2.95 109.331 -174.66 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 54.5 m-85 -126.07 39.07 4.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 2.68 111.035 178.119 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 61.3 mt -73.94 -23.62 19.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 1.18 109.285 179.549 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.422 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.1 mm? -87.38 169.28 12.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 2.79 109.302 -177.488 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 42.7 mtpt -140.68 177.94 7.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 3.11 109.302 -178.592 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 15.7 m80 -106.9 94.79 5.3 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.407 1.067 . . . . 2.39 109.56 176.344 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.6 p -69.05 -28.53 66.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.468 1.105 . . . . 0.94 110.425 -178.942 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 151.49 -134.89 4.83 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.519 1.137 . . . . 0.67 111.005 178.668 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 147.82 34.13 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.517 1.798 . . . . 0.65 111.029 -178.597 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.57 34.82 12.81 Favored Glycine 0 CA--C 1.532 1.094 0 O-C-N 124.595 1.184 . . . . 0.81 110.989 177.522 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 9.5 mm -124.19 134.1 67.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.612 0.831 . . . . 1.12 109.255 -179.243 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 2.6 tt -96.01 99.42 11.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 2.07 109.232 -175.289 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 21.2 p -93.23 176.82 6.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 2.27 109.991 179.393 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 59.7 mtp -114.94 177.55 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.584 1.177 . . . . 2.7 111.017 -176.081 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -142.24 141.01 32.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 1.64 109.308 176.562 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -162.21 155.93 21.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.091 . . . . 2.96 109.258 -174.423 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -115.0 30.4 7.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.153 . . . . 1.24 109.341 179.709 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 138.93 -171.07 23.77 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.508 1.13 . . . . 1.16 111.047 -175.295 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 125.17 9.12 Favored 'Trans proline' 0 C--N 1.359 1.1 0 O-C-N 124.563 1.822 . . . . 1.8 111.034 -178.911 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 30.0 t-20 64.8 45.42 3.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 5.25 109.279 176.55 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 23.6 p -119.98 -4.94 10.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 2.72 110.437 171.777 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.04 131.75 44.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 4.34 109.267 -175.313 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -116.85 -147.37 8.65 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.496 1.123 . . . . 3.18 111.046 174.633 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 45.7 m -79.05 -9.41 59.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 0.756 . . . . 3.22 110.015 179.654 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 6.3 pt20 -69.0 107.15 3.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 4.13 110.283 175.757 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -101.07 -150.11 0.39 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 4.84 111.013 175.83 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.597 ' CE2' ' SD ' ' A' ' 61' ' ' MET . 0.0 OUTLIER -178.4 117.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 4.94 111.035 171.131 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 11.0 mt -82.8 113.43 22.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.96 109.345 -179.316 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 90.3 m -77.46 129.25 35.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 1.53 108.283 175.721 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.9 m -114.62 27.54 9.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 1.21 110.379 179.138 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -168.81 -179.52 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.57 109.278 179.742 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 3.0 ttmt -78.03 115.58 17.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 4.09 109.326 179.83 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 73.9 p -118.52 82.75 1.9 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.588 1.18 . . . . 1.03 110.402 176.456 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -74.33 -18.74 60.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.542 1.151 . . . . 3.83 110.28 -173.625 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 13.3 p90 -87.95 -4.03 58.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.84 108.016 -174.13 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 72.6 mt -112.84 1.42 15.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 1.35 109.279 175.884 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 21.5 t70 -70.72 127.29 32.15 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.563 1.164 . . . . 2.61 109.343 -173.728 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 53.36 29.54 38.45 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.534 1.147 . . . . 2.99 110.998 -179.521 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.17 -53.2 1.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 0.792 . . . . 7.6 109.307 -176.026 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -105.16 18.55 22.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 2.7 109.671 -173.2 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 40.8 t 66.06 154.48 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.489 1.118 . . . . 2.29 109.29 174.117 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 69.8 t -135.48 102.24 3.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.404 1.065 . . . . 1.09 109.312 173.137 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.799 ' O ' ' CG ' ' A' ' 129' ' ' PHE . 1.5 t80 -110.01 57.6 0.61 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.571 1.17 . . . . 4.04 111.006 -178.344 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 141.14 179.77 18.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.397 1.06 . . . . 1.11 110.976 163.743 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.79 163.11 37.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 0.741 . . . . 3.2 109.254 176.253 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 21.3 t -94.0 122.14 45.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.581 1.176 . . . . 0.94 109.291 177.191 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.36 -27.93 13.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 3.64 109.285 -178.812 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 16.0 mt-10 -154.08 145.87 23.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 3.22 110.311 -176.522 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 98.42 15.05 36.22 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.485 1.115 . . . . 0.69 110.978 176.628 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.4 -36.82 76.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 0.756 . . . . 1.49 111.027 178.031 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -73.06 -26.55 61.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.572 1.17 . . . . 3.05 109.247 -178.182 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 46.2 mm -73.84 -39.45 52.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.98 109.322 176.471 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 39.3 t -65.07 -42.19 93.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.84 109.311 177.775 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -63.88 -41.56 97.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.441 1.088 . . . . 3.37 110.349 179.073 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -61.16 -45.01 96.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.9 109.312 177.935 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 142' ' ' MET . . . . . 0.824 ' SD ' ' SG ' ' A' ' 62' ' ' CYS . 14.5 ttm -55.91 -48.02 76.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 1.71 111.061 177.649 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 -58.75 -36.56 74.55 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 2.57 110.282 179.67 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 65.7 ttt-85 -61.02 -27.61 68.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 6.29 110.325 -176.393 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -97.18 18.13 15.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 3.34 110.954 -177.214 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.35 -156.52 21.44 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.56 1.162 . . . . 1.56 110.936 178.295 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 2.8 t -158.19 168.92 25.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 0.752 . . . . 3.06 109.981 -178.721 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 19.6 ptp180 -88.28 -10.02 50.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 7.74 110.242 -172.496 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 10.2 p30 -67.77 -25.7 65.75 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.464 1.102 . . . . 3.19 109.285 -176.916 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 138.65 -44.33 1.11 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.521 1.138 . . . . 3.53 111.052 176.922 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 22.0 tttt -126.72 149.99 49.29 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.529 0.782 . . . . 5.39 109.192 -174.738 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 152' ' ' THR . . . . . 0.469 ' OG1' ' N ' ' A' ' 153' ' ' SER . 5.3 t -70.51 -174.76 0.91 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 2.9 110.363 178.821 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 153' ' ' SER . . . . . 0.469 ' N ' ' OG1' ' A' ' 152' ' ' THR . 99.0 p -129.55 35.36 4.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 3.47 110.009 -176.902 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 20.0 mmtm -126.92 -149.02 0.4 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 4.95 109.26 -178.632 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -139.88 69.04 1.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 4.84 109.312 178.097 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 156' ' ' ILE . . . . . 0.436 HG22 ' CE1' ' A' ' 53' ' ' PHE . 27.3 mt -83.75 123.38 38.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.592 1.182 . . . . 1.33 109.34 -176.635 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 66.8 p -137.54 163.95 29.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 1.64 110.428 179.322 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 76.2 mt -87.13 130.14 37.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 1.44 109.325 175.681 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -85.74 -50.56 7.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.05 109.243 -175.734 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 3.5 p30 -167.5 170.82 10.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.562 1.164 . . . . 3.25 109.301 -175.065 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.4 p -162.5 162.75 27.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 2.14 108.252 178.423 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -143.67 -129.18 2.24 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.544 1.153 . . . . 1.69 110.965 -179.782 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -165.68 142.12 5.32 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.644 0.849 . . . . 2.65 110.31 -179.467 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.4 mt -126.24 64.93 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 2.1 109.305 177.841 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.8 pm0 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 5.2 110.242 -179.857 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 58.0 m-80 . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 109.405 -0.591 . . . . 2.65 109.405 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 168.48 24.75 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.457 1.767 . . . . 1.44 110.976 178.527 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -142.01 146.77 35.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 1.99 110.348 177.201 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.4 m -120.82 168.44 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 1.33 109.3 179.698 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 14.5 p90 -150.01 152.46 34.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 2.42 110.998 -176.507 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 49.4 p90 -160.99 155.61 23.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 3.81 111.011 171.463 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -109.34 145.31 36.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.087 . . . . 2.55 109.301 -174.412 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.569 HD12 ' N ' ' A' ' 10' ' ' ILE . 4.1 mp -103.16 130.73 52.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 1.31 109.317 176.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -108.01 102.18 11.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 1.26 109.303 175.43 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.503 ' CG2' HD23 ' A' ' 17' ' ' LEU . 74.6 t -85.15 96.52 4.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.088 . . . . 1.07 109.307 -179.109 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 43.02 86.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 2.56 109.275 -179.341 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 52.31 32.91 38.04 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.489 1.118 . . . . 1.35 110.923 171.865 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -149.18 115.24 3.66 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.447 0.733 . . . . 2.93 110.264 176.832 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 109.92 3.02 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.561 1.822 . . . . 0.96 110.986 179.86 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.503 HD23 ' CG2' ' A' ' 12' ' ' VAL . 0.2 OUTLIER -67.26 -43.15 82.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 1.8 109.338 -177.628 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 141.87 -179.52 19.79 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.506 1.128 . . . . 0.82 110.994 176.908 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.8 tmm_? -83.23 138.66 33.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 0.775 . . . . 8.29 110.314 -174.953 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.436 HG12 ' CE1' ' A' ' 22' ' ' PHE . 3.7 t -125.12 133.09 70.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.412 1.07 . . . . 2.22 109.3 173.414 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -116.61 146.31 42.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 1.49 109.967 -174.093 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' PHE . . . . . 0.436 ' CE1' HG12 ' A' ' 20' ' ' VAL . 77.1 m-85 -140.52 133.53 29.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 1.84 111.005 178.442 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.3 pt-20 -99.58 142.76 30.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 2.17 110.275 178.533 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.4 ' N ' HD22 ' A' ' 24' ' ' LEU . 3.4 mm? -114.0 117.84 32.45 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.463 1.102 . . . . 2.06 109.287 -177.041 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 12.9 m-85 -77.55 73.09 4.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 2.49 110.957 179.637 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.36 -23.48 66.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 1.0 109.252 177.911 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -54.39 -43.24 71.25 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 2.6 109.311 177.622 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.64 -34.61 17.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.102 . . . . 3.62 109.287 -172.719 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.6 m -138.18 78.12 34.8 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.36 109.351 -176.626 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 60.1 5.31 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.489 1.783 . . . . 3.57 110.986 178.057 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 35.8 tttt -167.92 -48.67 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.13 . . . . 4.1 109.298 -178.839 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 95.5 m -72.46 -29.3 63.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 1.18 110.381 -179.718 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.87 -37.41 82.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 1.02 109.292 179.15 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' GLU . . . . . 0.4 ' OE2' ' NZ ' ' A' ' 44' ' ' LYS . 33.7 tp10 -53.54 -45.15 69.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 3.52 110.303 -178.079 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 24.6 t-20 -51.49 -59.24 4.47 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.42 1.075 . . . . 3.74 109.288 -174.535 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 30.9 t80 -72.67 -41.96 64.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.427 1.079 . . . . 3.69 111.045 -172.063 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 9.0 tmm_? -63.25 -31.81 73.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.456 1.098 . . . . 4.7 110.329 -179.345 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.12 -43.83 61.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 1.11 109.306 179.358 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 24.5 mt -63.74 -36.21 83.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 1.31 109.309 -178.086 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 19.4 m -72.86 -34.95 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 2.47 109.957 -179.758 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 m -66.15 -49.04 68.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 3.52 110.386 179.924 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 95.0 -46.01 2.08 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.536 1.147 . . . . 2.43 111.037 176.915 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 49.6 mt-10 -77.82 53.18 1.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 0.787 . . . . 7.14 110.326 178.425 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.4 ' NZ ' ' OE2' ' A' ' 34' ' ' GLU . 0.0 OUTLIER -167.87 34.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 4.97 109.293 179.615 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 45' ' ' GLY . . . . . 0.631 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . 96.01 54.15 1.42 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.487 1.117 . . . . 4.61 111.035 -173.543 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.631 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 40.2 p90 49.32 -169.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.407 0.71 . . . . 2.76 110.98 168.7 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.427 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . 140.58 139.75 3.77 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.523 1.139 . . . . 3.07 110.936 175.537 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 48' ' ' TYR . . . . . 0.427 ' C ' ' O ' ' A' ' 47' ' ' GLY . 76.6 m-85 35.07 60.26 0.68 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 0.79 . . . . 6.77 111.015 179.908 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 10.2 mmtt -143.61 104.06 4.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 2.58 109.277 175.371 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 83.02 8.28 85.94 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.499 1.125 . . . . 2.49 111.006 -175.239 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 60.4 p -80.04 170.11 16.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 0.745 . . . . 4.67 110.016 -178.861 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 12.4 t -144.82 146.93 32.32 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 3.71 108.302 -178.079 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 59.3 m-85 -76.45 142.0 41.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.568 1.167 . . . . 7.72 111.011 -179.75 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 21.5 m170 -77.2 -62.79 1.54 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 3.06 109.6 -173.109 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.14 144.51 50.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 4.63 110.267 -177.589 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 11.0 mt -133.79 111.4 15.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.01 109.282 178.032 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 96.2 mt -128.26 128.39 23.68 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.36 109.301 176.495 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 111.14 3.26 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.51 1.794 . . . . 1.56 110.986 -177.316 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 98.17 37.39 4.37 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.497 1.123 . . . . 1.06 110.949 175.875 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.475 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.8 t80 -152.3 -67.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 0.752 . . . . 2.15 111.015 175.63 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.475 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -165.6 171.3 13.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.591 1.182 . . . . 1.8 111.004 -171.736 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 17.3 t -142.27 92.71 2.45 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.523 1.139 . . . . 2.75 108.32 173.588 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 29.1 tt0 -89.92 139.05 30.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 6.15 110.303 -171.364 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -164.11 152.21 21.91 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.533 1.146 . . . . 2.81 110.948 177.727 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 149.02 64.33 0.01 OUTLIER Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.049 -0.82 . . . . 2.89 111.049 178.055 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 14.6 p30 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.52 0.777 . . . . 5.69 109.329 179.162 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 9.6 p . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.991 -0.374 . . . . 2.47 109.991 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 14.6 pt -59.98 -28.71 41.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.417 0 O-C-N 124.482 1.114 . . . . 1.74 109.323 -178.49 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 62.8 m-85 -79.31 -7.01 58.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 3.6 110.973 -172.055 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.402 ' O ' ' HB2' ' A' ' 81' ' ' GLU . . . 119.06 68.27 0.31 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.372 1.045 . . . . 2.81 111.034 174.068 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 81' ' ' GLU . . . . . 0.402 ' HB2' ' O ' ' A' ' 80' ' ' GLY . 33.8 mm-40 79.82 -45.93 0.32 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.499 0.764 . . . . 6.1 110.293 169.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? -128.6 170.85 12.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 1.068 . . . . 4.06 109.287 177.417 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 41.1 t80 -150.6 153.12 35.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 2.69 110.947 -176.379 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -85.57 155.76 21.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 5.44 110.286 -171.832 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -86.07 131.88 34.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 3.4 109.316 171.62 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -77.13 -58.67 3.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 3.88 110.313 -176.396 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 14.7 p30 -173.77 -179.48 1.78 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 2.29 109.343 -179.358 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 65.6 m-85 -126.07 43.84 2.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 2.03 110.971 176.274 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 70.6 mt -68.42 -23.5 28.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.96 109.3 176.771 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.43 HD22 ' N ' ' A' ' 90' ' ' LEU . 1.6 mm? -83.75 175.96 9.29 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.547 1.154 . . . . 2.93 109.332 179.911 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 33.6 mtmm -139.59 179.84 6.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 4.48 109.304 178.216 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 92' ' ' HIS . . . . . 0.435 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 11.0 m-70 -112.33 87.64 2.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 2.32 109.601 177.149 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 3.0 p -64.22 -36.3 83.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.7 110.401 -175.79 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 160.69 -132.61 2.96 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.422 1.076 . . . . 0.63 111.012 -179.287 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 147.44 34.13 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.55 1.816 . . . . 0.71 111.015 -179.537 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.87 32.47 17.97 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.478 1.111 . . . . 0.87 110.98 176.466 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.0 mm -121.25 111.02 29.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.466 0.745 . . . . 1.04 109.298 -179.882 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.4 tt -80.24 120.92 24.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.453 1.096 . . . . 2.14 109.293 178.754 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 1.3 p -129.33 175.22 8.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.407 1.067 . . . . 1.85 110.063 178.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 47.0 mtp -101.76 169.97 8.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 1.9 111.004 177.234 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -134.42 136.81 43.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 1.93 109.3 175.1 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 19.4 p30 -143.08 164.99 28.62 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 3.33 109.234 -175.95 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -127.3 21.27 6.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 1.6 109.285 -178.053 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 160.46 -156.29 27.56 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.543 1.152 . . . . 1.66 110.991 -176.35 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 105' ' ' PRO . . . . . 0.435 ' O ' ' C ' ' A' ' 106' ' ' ASN . 18.0 Cg_endo -75.03 117.26 4.84 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.473 1.776 . . . . 3.35 110.947 -179.524 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.435 ' C ' ' O ' ' A' ' 105' ' ' PRO . 1.9 p-10 40.46 63.69 1.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 4.49 109.298 173.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 18.1 p -111.36 -18.57 12.87 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.151 . . . . 2.95 110.372 174.922 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.82 100.46 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 3.36 109.353 -171.314 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -94.3 74.08 1.07 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.514 1.133 . . . . 3.77 110.973 178.455 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 53.7 p 53.7 29.82 10.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 0.774 . . . . 2.75 109.996 -179.455 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -99.28 98.24 9.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 4.92 110.269 173.297 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 38.2 m-85 -95.06 -176.93 3.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 5.42 111.004 -170.76 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.539 ' CD1' ' C ' ' A' ' 113' ' ' PHE . 0.1 OUTLIER -166.27 105.86 0.66 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 5.72 110.969 -175.592 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 18.9 mt -87.66 126.91 41.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.413 1.07 . . . . 1.57 109.29 -176.588 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 36.0 m -82.76 118.92 23.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 1.81 108.262 177.08 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 3.6 m -111.04 23.16 14.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 1.57 110.443 176.773 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -171.13 178.68 3.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.63 109.297 178.7 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 55.8 tttp -59.07 119.04 6.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.426 1.079 . . . . 3.21 109.301 178.069 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -131.25 64.73 1.58 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 1.07 110.383 -179.532 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 42.9 tt0 -79.93 -22.47 42.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.082 . . . . 4.01 110.304 -171.865 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 30.2 p90 -87.22 -8.48 56.81 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.992 -1.114 . . . . 0.92 107.992 -174.255 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.3 mt -105.12 -7.63 18.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.46 1.1 . . . . 0.91 109.33 179.079 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 123' ' ' ASP . . . . . 0.435 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 39.8 t0 -70.26 126.57 30.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 2.39 109.245 -177.804 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 96.28 -12.65 66.52 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.43 1.081 . . . . 2.37 110.99 176.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.94 -2.93 28.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 0.725 . . . . 5.41 109.25 -178.105 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 23.3 m170 -146.6 155.92 42.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 3.02 109.578 -176.324 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 93.1 t -92.69 124.4 45.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 1.3 109.36 -175.069 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 128' ' ' VAL . . . . . 0.421 ' O ' HD23 ' A' ' 90' ' ' LEU . 55.3 t -105.43 129.64 57.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.439 1.087 . . . . 0.83 109.319 173.881 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 11.8 p90 -156.43 26.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 3.54 110.973 -178.607 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -158.83 135.53 4.27 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.456 1.098 . . . . 0.91 111.0 -177.072 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -117.48 151.7 36.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 0.769 . . . . 5.81 109.304 175.798 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 15.7 t -97.3 95.77 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 1.07 109.334 176.732 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 2.9 tppt? -70.37 -53.04 18.23 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 5.39 109.304 -177.192 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 18.2 tt0 -143.24 138.21 29.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 3.54 110.324 -175.505 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 117.24 4.39 16.07 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.522 1.139 . . . . 0.77 110.981 179.351 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 1.2 mtp -53.4 -34.72 58.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.756 . . . . 1.58 111.01 177.282 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.5 p30 -70.35 -26.3 63.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 3.34 109.317 -176.018 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.6 mm -73.75 -38.87 51.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.12 109.243 176.908 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 76.9 t -66.93 -37.57 79.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.409 1.068 . . . . 0.82 109.358 177.631 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -67.36 -33.21 74.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 3.16 110.302 -179.382 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -66.72 -59.5 3.52 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.85 109.28 -177.849 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 24.3 ptm -64.05 -21.67 66.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 1.94 110.973 -177.135 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -58.76 -42.1 88.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 2.52 110.308 177.468 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 3.3 ptt-85 -98.3 25.64 6.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 5.69 110.329 -174.363 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -103.8 -15.48 15.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.561 1.163 . . . . 3.82 111.033 172.938 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -93.49 -102.88 1.63 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.12 . . . . 2.21 111.017 178.911 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 147' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 149' ' ' ASN . 1.4 m 67.62 178.55 0.23 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 0.788 . . . . 4.37 110.052 176.672 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 6.1 tpp180 63.57 -78.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 9.41 110.325 177.285 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 149' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 147' ' ' SER . 3.1 p30 -96.3 -17.39 20.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 3.45 109.349 -176.161 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 71.89 26.76 71.94 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.583 1.177 . . . . 2.68 110.987 177.239 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 151' ' ' LYS . . . . . 0.401 ' C ' HG23 ' A' ' 152' ' ' THR . 33.0 ttmt -143.03 63.43 1.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 0.757 . . . . 5.08 109.352 -178.765 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 152' ' ' THR . . . . . 0.401 HG23 ' C ' ' A' ' 151' ' ' LYS . 0.9 OUTLIER 48.79 -173.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.14 . . . . 3.11 110.417 -176.461 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 90.6 p -150.11 19.93 0.87 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 3.2 110.013 173.935 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 77.9 mttt -153.86 -101.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 4.15 109.259 -176.083 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 26.8 ttpp -166.79 100.46 0.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 5.04 109.269 -175.348 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 11.0 mm -94.37 128.36 45.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 1.85 109.258 -179.323 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 49.0 p -141.05 137.38 32.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.57 1.169 . . . . 1.5 110.414 -177.664 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 3.4 mm -74.49 126.45 35.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.172 . . . . 2.12 109.278 171.142 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -74.66 -60.73 2.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.595 1.185 . . . . 1.01 109.378 -178.941 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -161.79 160.11 27.87 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.541 1.151 . . . . 3.24 109.327 -175.089 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 57.2 m -134.11 163.86 28.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 1.71 108.288 -179.665 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -178.92 179.4 48.87 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.487 1.117 . . . . 1.38 111.011 176.504 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.6 tt0 -120.49 139.42 52.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 0.783 . . . . 2.97 110.243 -179.068 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 39.6 mt -90.01 79.82 6.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 2.02 109.257 177.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 36.5 tt0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 5.95 110.334 -179.478 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 89.8 m-20 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.339 -0.615 . . . . 2.47 109.339 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 162.43 37.19 Favored 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.638 1.862 . . . . 1.33 111.031 -179.747 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 99.5 m -130.07 139.03 51.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 1.19 110.436 -178.749 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.5 m -121.57 159.59 23.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 1.26 109.242 178.132 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 46.0 p90 -130.86 143.03 50.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.113 . . . . 2.84 110.95 -177.892 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -131.93 135.91 46.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 3.32 110.994 -179.238 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -99.66 140.92 33.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 2.29 109.293 179.262 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 13.5 mm -120.88 130.73 74.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 1.42 109.342 179.198 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.65 121.42 36.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.577 1.173 . . . . 1.09 109.322 179.082 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 48.7 t -106.53 100.2 10.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 1.49 109.291 178.857 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 51.82 85.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 3.98 109.256 -178.023 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.15 40.67 3.5 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.512 1.132 . . . . 1.68 110.963 174.259 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -150.51 107.39 3.12 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.502 0.766 . . . . 3.38 110.304 177.761 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 113.84 3.89 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.488 1.783 . . . . 1.08 111.019 179.154 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -69.57 -42.41 74.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.599 1.187 . . . . 2.01 109.357 -178.795 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 152.25 -174.6 31.17 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.541 1.151 . . . . 1.0 110.952 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 9.2 tpp180 -102.41 142.24 33.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 4.72 110.296 -175.922 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.451 HG12 ' CE1' ' A' ' 22' ' ' PHE . 18.8 t -122.21 131.18 73.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 2.01 109.27 -178.755 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 12.8 m -108.58 135.88 49.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 1.64 110.006 -174.871 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' PHE . . . . . 0.451 ' CE1' HG12 ' A' ' 20' ' ' VAL . 17.0 m-85 -125.43 121.08 32.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 1.83 110.98 174.789 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -79.48 144.78 33.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 2.89 110.304 174.533 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 31.8 mt -122.14 130.39 53.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 2.0 109.339 -176.16 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 64.0 m-85 -90.56 64.84 5.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 2.48 111.046 178.758 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.34 -16.3 63.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 1.01 109.366 -172.687 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 21.8 t70 -47.6 -54.69 11.13 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 2.66 109.286 -177.206 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -109.13 -4.13 16.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.416 1.072 . . . . 6.9 109.264 -168.086 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -142.26 78.39 16.86 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 1.15 109.288 171.945 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -39.94 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.494 1.786 . . . . 2.45 110.996 -179.786 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 16.0 ptpt -64.39 -35.66 81.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 4.37 109.281 -175.883 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 6.2 m -71.5 -46.82 58.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 1.23 110.386 -179.82 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.36 -38.25 90.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.93 109.31 -176.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 39.4 tt0 -66.65 -53.32 35.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 3.54 110.237 -177.684 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.0 m-80 -54.85 -39.1 68.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.437 1.086 . . . . 3.92 109.304 -177.925 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 44.3 t80 -77.25 -34.11 55.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 3.16 111.018 -179.845 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.62 -41.44 85.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 5.65 110.325 179.129 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.43 -39.7 88.4 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.447 1.092 . . . . 1.65 109.297 177.321 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 96.6 mt -76.0 -14.43 60.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 2.32 109.309 -175.732 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 50.7 m -91.95 -50.37 5.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.401 1.063 . . . . 3.07 109.949 -177.846 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 11.4 t -78.14 -30.6 49.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 3.18 110.45 -175.455 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 83.97 -57.32 5.05 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.539 1.149 . . . . 2.49 110.991 175.094 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 9.4 tp10 -68.54 78.97 0.28 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 0.784 . . . . 7.38 110.292 -177.049 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.4 tptt 165.89 -44.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 4.24 109.299 -169.565 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' GLY . . . . . 0.657 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -166.42 36.13 0.24 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.541 1.151 . . . . 5.17 110.947 -177.386 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.657 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 30.0 p90 46.44 -169.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 0.782 . . . . 2.57 111.008 174.035 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 138.56 -103.11 0.39 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.464 1.103 . . . . 3.13 111.026 171.229 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 34.0 p90 -49.87 -33.46 17.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 10.43 111.002 -165.684 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 16.2 tppt? -69.79 87.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 3.06 109.286 -175.791 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 110.23 38.79 1.6 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.491 1.12 . . . . 3.46 110.968 176.106 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 51' ' ' SER . . . . . 0.433 ' O ' ' SG ' ' A' ' 52' ' ' CYS . 70.7 m -79.84 -42.42 24.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 0.777 . . . . 5.32 109.965 177.11 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 52' ' ' CYS . . . . . 0.433 ' SG ' ' O ' ' A' ' 51' ' ' SER . 0.5 OUTLIER 65.81 179.35 0.2 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.511 1.132 . . . . 4.35 108.351 177.749 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 35.1 p90 -77.12 -178.52 5.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 9.15 110.933 -174.164 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -149.16 -69.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 3.82 109.567 179.56 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 2.4 ptt180 178.32 90.88 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.501 1.126 . . . . 4.26 110.278 175.623 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 78.2 mt -74.51 133.28 31.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.502 1.126 . . . . 1.25 109.242 -174.076 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 77.7 mt -120.34 124.76 27.55 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.542 1.152 . . . . 0.91 109.378 175.426 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 136.68 20.73 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.486 1.782 . . . . 0.88 110.985 178.604 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.73 35.28 55.2 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.437 1.086 . . . . 0.73 110.961 177.221 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.435 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 6.8 t80 -155.73 -66.21 0.12 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 0.782 . . . . 1.93 111.043 175.755 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.435 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -177.76 160.14 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 1.67 111.0 -178.108 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 78.6 m -100.48 156.73 17.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.603 1.189 . . . . 1.95 108.291 173.185 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 63' ' ' GLN . . . . . 0.458 ' HG3' ' CD1' ' A' ' 113' ' ' PHE . 24.7 tt0 -141.25 129.63 22.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 6.47 110.309 -173.074 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -110.59 161.07 12.99 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 3.47 111.006 177.138 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -87.9 -155.62 29.17 Favored Glycine 0 CA--C 1.53 0.995 0 N-CA-C 110.994 -0.842 . . . . 4.08 110.994 -174.241 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.51 0.77 . . . . 5.67 109.219 -177.146 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.3 t . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.986 -0.376 . . . . 2.33 109.986 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 5.3 pt -86.5 -29.33 5.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 1.78 109.276 -177.159 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -82.85 -8.09 59.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.381 1.051 . . . . 4.63 111.009 -170.833 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 121.03 55.35 0.23 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.471 1.107 . . . . 4.03 111.049 177.53 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 85.5 -24.41 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.756 . . . . 5.76 110.263 167.54 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.0 pttp -167.24 175.88 7.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 5.45 109.268 172.308 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 44.2 p90 -156.35 178.85 9.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 2.42 111.033 171.723 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -69.58 170.81 9.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.427 1.079 . . . . 3.61 110.208 -169.847 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 85' ' ' ASP . . . . . 0.436 ' O ' ' CB ' ' A' ' 86' ' ' GLU . 48.5 m-20 -90.84 -30.17 17.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 3.72 109.339 176.016 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.436 ' CB ' ' O ' ' A' ' 85' ' ' ASP . 1.1 tp10 80.21 -64.21 0.2 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 4.25 110.326 -177.805 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 178.11 158.21 0.45 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 2.73 109.275 178.847 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 91.6 m-85 -110.95 48.01 0.95 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 2.96 110.979 178.28 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 19.2 mt -56.73 -43.27 79.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.17 . . . . 1.07 109.349 -179.774 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.2 mp -83.4 143.61 30.18 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 2.9 109.325 178.939 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.9 mtmt -117.22 -169.97 1.76 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 3.28 109.348 -177.301 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 14.2 m80 -101.14 89.97 3.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 2.5 109.584 175.039 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 7.1 p -71.31 -28.35 64.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.91 110.389 -174.376 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 166.57 -151.21 19.19 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.482 1.114 . . . . 0.54 111.04 -178.827 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 138.4 23.24 Favored 'Trans proline' 0 C--N 1.359 1.103 0 O-C-N 124.548 1.815 . . . . 0.77 110.985 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 95.93 45.08 2.95 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.524 1.14 . . . . 0.76 111.005 178.394 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.4 mm -122.27 130.59 74.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 0.774 . . . . 0.89 109.295 -178.835 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.19 112.91 24.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.103 . . . . 3.08 109.3 178.325 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 59.9 p -138.91 153.62 48.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 1.9 109.938 -173.944 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 91.8 mtp -105.9 143.49 33.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 2.08 111.064 175.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 101' ' ' ALA . . . . . 0.502 ' HB2' ' CD2' ' A' ' 113' ' ' PHE . . . -73.67 -83.51 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 2.59 109.337 -174.329 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 102' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 7.7 m-20 81.01 127.35 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 4.6 109.337 173.695 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -98.8 21.28 11.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 1.36 109.295 -170.225 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 172.37 179.7 43.39 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.513 1.133 . . . . 1.36 110.993 178.349 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 135.78 19.5 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.434 1.755 . . . . 1.74 110.966 178.491 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 88.4 m-20 50.65 36.82 14.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 4.31 109.307 -176.409 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 34.7 m -123.62 71.92 1.11 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 2.68 110.39 175.006 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -136.08 146.93 47.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.554 1.159 . . . . 3.86 109.309 -173.431 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 129.66 73.69 0.14 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.516 1.135 . . . . 2.74 111.028 176.225 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 65.7 p -175.65 -86.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 0.752 . . . . 4.41 109.982 174.301 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 95.8 mt-30 -91.41 148.57 22.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 5.14 110.379 -175.329 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 5.8 p90 -141.8 142.11 33.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 3.85 111.009 -178.371 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.502 ' CD2' ' HB2' ' A' ' 101' ' ' ALA . 13.5 m-85 -137.76 120.0 15.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.15 . . . . 6.48 111.002 -167.514 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.9 mt -74.92 123.03 29.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 1.36 109.318 -177.467 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 19.5 t -86.37 121.97 29.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 1.67 108.308 -178.358 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 9.3 m -117.88 46.4 1.77 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 1.68 110.422 -179.088 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.93 169.9 3.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.548 1.155 . . . . 1.1 109.309 176.395 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.4 ttpm? -85.02 77.92 10.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 4.12 109.307 -179.051 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 72.4 p -88.57 88.33 7.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.148 . . . . 1.16 110.374 -178.573 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -82.33 -10.37 59.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 3.2 110.302 -174.312 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.2 p90 -90.14 -4.71 57.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 1.09 108.016 -177.23 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 83.1 mt -105.32 -2.16 24.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 1.06 109.292 175.242 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 53.1 t0 -69.07 122.23 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 2.5 109.328 -177.502 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 97.39 -16.79 60.11 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.518 1.136 . . . . 2.87 110.964 178.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 4.7 tmtt? -95.61 -48.64 5.72 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 0.755 . . . . 6.9 109.331 -178.747 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 2.3 m-70 -88.51 138.15 31.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.521 1.138 . . . . 2.89 109.595 -179.053 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 39.5 t -81.64 115.52 24.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.601 1.188 . . . . 1.62 109.294 -179.268 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 24.7 t -98.14 130.29 47.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.71 109.214 177.478 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 6.6 p90 -155.08 26.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 3.74 111.062 -176.104 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.47 -178.81 42.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.557 1.161 . . . . 1.09 111.012 -177.526 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -159.17 139.82 12.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.764 . . . . 3.17 109.287 -176.478 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 19.0 t -84.26 109.13 17.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 1.15 109.292 178.105 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 13.2 ptpt -93.91 -33.81 13.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 3.23 109.294 -176.813 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -149.07 140.47 23.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 3.68 110.298 -170.847 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 95.27 7.86 59.13 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.582 1.177 . . . . 0.94 110.973 168.494 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.0 ppp? -66.37 -17.93 65.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 2.65 111.014 -176.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -75.14 -25.13 58.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 3.46 109.278 -179.195 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.6 mp -72.63 -35.82 51.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 1.37 109.321 174.889 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 55.3 t -65.34 -40.18 87.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 1.08 109.304 175.427 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -68.05 -33.7 75.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 2.99 110.283 179.467 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.98 -50.68 73.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.92 109.353 -176.799 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -9.3 58.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 1.5 110.95 -172.547 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -88.1 -29.66 20.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.438 1.086 . . . . 2.5 110.264 179.061 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 65.8 mtt85 -65.16 -28.28 69.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.42 1.075 . . . . 6.3 110.249 179.873 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 39.7 m-85 -84.04 -2.97 57.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 3.01 110.949 -177.84 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -80.73 -158.4 18.78 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.516 1.135 . . . . 2.09 110.986 174.188 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 29.2 t -163.53 174.76 11.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 0.777 . . . . 3.61 109.987 -178.493 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 45.6 ptt85 -68.14 -28.11 67.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.145 . . . . 7.43 110.299 -173.269 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.9 p-10 -68.09 -15.32 63.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 4.06 109.271 179.706 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 86.58 36.89 9.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.508 1.13 . . . . 2.73 111.027 172.593 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 9.5 ttmm -163.93 130.33 3.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 0.714 . . . . 3.82 109.321 177.731 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 3.6 t -75.18 174.71 9.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.439 1.087 . . . . 3.9 110.422 176.729 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 40.3 m -111.56 19.55 18.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 4.34 110.027 -177.92 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 69.7 mttt -126.92 -145.3 0.31 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 5.09 109.31 179.904 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 9.8 ptpp? -131.6 134.15 45.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 6.38 109.276 -178.814 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 8.0 mm -118.67 122.47 69.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 1.43 109.34 179.128 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 38.9 p -136.16 142.72 44.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 1.53 110.327 -177.644 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 49.0 mt -89.09 111.84 23.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 1.57 109.288 174.738 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.74 -57.23 10.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.94 109.307 -175.029 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -166.33 162.34 17.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 3.67 109.29 -176.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 4.2 m -144.47 -179.51 6.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 2.46 108.297 176.548 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 171.7 -176.89 44.75 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.461 1.101 . . . . 1.39 110.999 175.943 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 57.5 tt0 -115.62 142.79 46.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 0.788 . . . . 3.37 110.363 -179.873 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 74.0 mt -84.9 70.51 10.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 1.59 109.295 178.018 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 15.3 pt-20 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 6.54 110.283 179.054 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 65.2 m-80 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.339 -0.615 . . . . 2.45 109.339 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 152.65 40.72 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.791 . . . . 1.51 110.996 -175.076 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 29.5 m -114.78 151.38 33.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 1.19 110.42 -176.48 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 20.6 m -138.65 159.0 31.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 1.28 109.335 178.151 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 20.3 p90 -121.05 159.19 26.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.09 . . . . 2.47 110.997 179.131 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -155.76 118.35 4.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 3.73 111.018 -172.719 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -102.02 138.66 38.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.13 . . . . 4.1 109.28 -177.554 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 15.6 mm -116.63 148.67 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.144 . . . . 1.39 109.323 -179.836 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -143.04 125.5 15.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 1.18 109.315 178.172 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.456 HG23 HD23 ' A' ' 17' ' ' LEU . 39.4 t -108.86 103.0 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 1.25 109.285 178.48 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 50.83 82.75 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 2.78 109.249 -178.845 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.67 43.22 5.03 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.56 1.163 . . . . 1.72 111.04 175.294 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.6 tp10 -152.09 103.96 2.8 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.543 0.79 . . . . 3.0 110.284 177.918 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 113.06 3.7 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.401 1.737 . . . . 1.26 111.012 179.82 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.456 HD23 HG23 ' A' ' 12' ' ' VAL . 3.9 mm? -66.27 -42.05 89.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 2.08 109.334 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 160.37 -157.96 29.35 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.538 1.149 . . . . 1.0 111.018 179.767 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -117.22 145.58 43.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 0.764 . . . . 4.96 110.335 -174.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 6.7 t -124.32 150.02 28.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 2.01 109.309 176.01 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 54.6 m -135.31 143.66 46.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 1.76 110.007 179.175 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 69.9 m-85 -131.88 150.8 52.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.451 1.094 . . . . 2.21 111.011 -178.708 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.7 mt-10 -111.63 135.8 51.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 2.84 110.316 177.066 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -99.63 156.34 17.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 2.32 109.276 177.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 70.2 m-85 -111.63 64.54 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 1.92 110.977 178.023 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.17 -31.29 71.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.94 109.231 -176.461 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -60.85 -38.16 84.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 2.6 109.333 -177.741 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.73 -35.82 13.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 3.84 109.336 -172.788 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -137.77 76.93 39.96 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.96 109.281 -174.602 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 52.49 3.09 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.572 1.827 . . . . 2.95 110.959 175.529 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 30.2 mtmt -149.34 -64.16 0.22 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.513 1.133 . . . . 5.59 109.276 -177.789 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 2.3 m -71.72 -27.47 63.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.595 1.184 . . . . 1.29 110.398 -177.291 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.85 -37.53 62.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.108 . . . . 0.88 109.302 -178.816 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -54.55 -48.25 72.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.412 1.07 . . . . 3.06 110.235 -175.204 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 6.0 t-20 -55.12 -46.24 75.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 3.53 109.374 -176.348 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -67.18 -44.69 79.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 3.4 110.985 -177.804 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 17.7 tpt180 -60.69 -36.48 78.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.086 . . . . 5.19 110.331 179.374 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.87 -54.47 7.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 1.24 109.335 -176.189 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 33.7 mt -66.91 -25.35 66.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 1.78 109.288 -174.309 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 2.9 t -56.04 -38.37 70.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 2.26 110.056 179.579 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 8.8 t -107.32 10.89 29.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 2.27 110.325 -178.159 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' GLY . . . . . 0.518 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . 84.88 -60.17 4.83 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.439 1.087 . . . . 2.96 110.934 -179.587 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 13.3 tt0 57.21 -80.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.55 0.794 . . . . 8.55 110.273 -178.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.518 ' N ' ' O ' ' A' ' 42' ' ' GLY . 19.1 ttmt -73.24 -9.32 58.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 5.38 109.274 -176.066 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 125.83 -38.82 2.16 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.547 1.154 . . . . 4.2 111.011 177.117 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 22.7 p90 -116.38 179.15 4.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 0.774 . . . . 2.88 111.002 -175.265 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 153.12 -106.24 0.29 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.53 1.144 . . . . 3.16 111.051 -178.938 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 38.5 p90 -73.05 -19.67 61.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.774 . . . . 10.83 110.972 -175.684 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -73.79 73.47 1.57 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.49 1.119 . . . . 2.75 109.243 -174.425 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 52' ' ' CYS . . . -150.93 64.11 0.39 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.544 1.152 . . . . 2.66 110.998 174.472 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 3.5 p -44.01 96.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.565 0.803 . . . . 6.16 109.95 -168.724 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' CYS . . . . . 0.448 ' N ' ' O ' ' A' ' 50' ' ' GLY . 0.1 OUTLIER 175.2 -173.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 4.32 108.31 176.576 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 18.3 p90 -153.29 162.56 41.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 7.29 110.971 -178.858 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 17.3 m170 -78.36 -71.98 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 3.35 109.604 176.807 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 7.2 ptt-85 -164.55 153.02 12.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 4.94 110.369 179.49 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 59.9 mt -129.71 132.91 65.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.428 1.08 . . . . 0.88 109.336 -176.814 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 71.6 mt -131.14 128.4 22.18 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.93 109.294 177.033 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.87 137.45 22.04 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.452 1.764 . . . . 1.01 111.049 178.06 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.59 39.54 40.92 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.36 1.037 . . . . 0.93 110.975 177.733 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.4 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 1.9 t80 -157.26 -68.78 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 0.781 . . . . 1.94 110.954 176.757 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.4 ' HG3' ' CG ' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -175.91 171.35 2.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 1.53 110.95 -175.756 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 66.7 m -131.63 165.51 23.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.128 . . . . 2.03 108.3 172.122 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -161.37 167.95 24.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 5.75 110.344 -178.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 174.91 137.34 2.46 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.556 1.16 . . . . 2.92 110.991 178.336 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 176.88 -166.42 37.16 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 111.011 -0.836 . . . . 2.63 111.011 -178.733 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.0 t70 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.456 0.739 . . . . 5.4 109.266 -178.121 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 47.9 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.966 -0.383 . . . . 2.13 109.966 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -80.07 -34.96 15.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 2.67 109.339 -178.289 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 72.1 m-85 -84.58 -10.25 57.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.174 . . . . 3.31 111.006 -177.241 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 135.76 -46.62 1.02 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.438 1.086 . . . . 2.9 111.023 178.592 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 81' ' ' GLU . . . . . 0.404 ' OE1' ' NZ ' ' A' ' 82' ' ' LYS . 40.8 tt0 -165.71 -43.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.557 0.798 . . . . 3.59 110.278 -177.656 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.404 ' NZ ' ' OE1' ' A' ' 81' ' ' GLU . 5.3 ptpp? -155.3 172.81 17.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.596 1.185 . . . . 3.52 109.285 177.592 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 22.4 p90 -161.02 174.8 13.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 2.07 111.006 178.594 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -67.8 173.21 4.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 4.39 110.309 -172.244 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -96.66 -158.01 0.63 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 2.95 109.292 -177.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -142.04 -85.01 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 5.73 110.302 179.531 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 11.5 p30 -167.87 -177.42 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 2.97 109.308 -176.599 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 48.0 m-85 -128.25 41.5 3.48 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.587 1.179 . . . . 2.16 110.986 176.139 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 61.9 mt -61.34 -45.39 98.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.452 1.095 . . . . 1.4 109.323 178.703 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -77.9 133.38 38.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 2.67 109.296 -179.831 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -103.23 -171.3 1.92 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 4.23 109.311 -175.886 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 6.4 m-70 -111.39 86.03 2.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 2.25 109.567 179.206 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.9 p -63.75 -39.43 94.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 1.08 110.422 -177.108 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 161.51 -133.77 3.29 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.497 1.123 . . . . 0.69 110.976 -179.65 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 146.85 32.98 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.545 1.813 . . . . 0.68 110.996 179.644 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 90.65 25.9 24.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.423 1.077 . . . . 0.78 111.04 177.24 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.1 mm -121.72 125.32 73.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 0.75 . . . . 0.91 109.316 -178.515 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 8.2 tt -92.04 117.46 29.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.079 . . . . 2.07 109.264 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 99' ' ' SER . . . . . 0.407 ' OG ' HG22 ' A' ' 128' ' ' VAL . 27.2 m -121.13 165.0 15.99 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.405 1.066 . . . . 2.22 109.972 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 3.5 ttt -108.0 143.68 36.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 1.71 111.045 -174.902 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -96.52 137.74 35.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 1.66 109.353 175.944 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 4.0 p-10 -149.68 156.33 41.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 3.11 109.303 -173.778 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -120.2 20.52 12.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 1.29 109.343 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 158.71 178.25 32.55 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.565 1.166 . . . . 1.21 111.0 179.56 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 143.02 28.41 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.473 1.775 . . . . 1.75 111.008 178.483 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 39.8 m-80 52.5 34.27 15.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 3.62 109.276 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 67.4 m -134.84 84.67 2.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 2.88 110.473 -178.935 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -148.96 129.0 13.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 4.51 109.277 176.568 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -90.9 -80.76 1.39 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.491 1.12 . . . . 2.4 110.953 178.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 87.8 p -157.4 34.08 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 0.779 . . . . 2.76 109.982 177.013 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.5 mp0 -98.4 110.13 22.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 4.37 110.286 -176.272 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 19.7 p90 -123.9 154.99 38.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.095 . . . . 2.63 110.989 178.704 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 14.7 p90 -143.44 143.61 31.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 5.38 111.009 179.895 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 10.1 mt -98.24 117.37 43.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 1.03 109.32 -172.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 76.3 m -68.71 118.14 11.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 1.37 108.304 175.945 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 25.4 m -113.03 22.64 14.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.514 1.134 . . . . 1.52 110.408 178.005 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -170.86 177.82 3.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.9 109.287 179.065 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 1.8 tpmt? -59.93 119.54 7.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.414 1.071 . . . . 3.47 109.243 178.178 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.3 p -140.47 67.15 1.37 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.471 1.107 . . . . 1.37 110.429 -178.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -94.39 -2.75 51.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.413 1.071 . . . . 4.31 110.268 -174.103 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 13.1 p90 -89.85 -3.27 58.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 1.02 107.952 179.865 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 92.9 mt -103.94 -5.1 22.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.93 109.375 176.171 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 34.1 t0 -70.23 153.76 42.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 2.93 109.286 179.629 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 67.23 15.19 65.15 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.539 1.15 . . . . 1.92 111.065 179.75 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 47.1 mtmt -140.05 -57.96 0.55 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.455 0.738 . . . . 5.85 109.288 -177.12 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 1.5 m-70 -88.13 156.33 19.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 1.93 109.586 -179.27 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 43.1 t -95.86 128.46 47.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.86 109.278 -177.26 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 128' ' ' VAL . . . . . 0.407 HG22 ' OG ' ' A' ' 99' ' ' SER . 4.8 t -107.33 123.45 62.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.75 109.342 174.683 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 13.5 p90 -152.23 31.06 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 3.47 111.011 -172.545 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.55 160.14 30.3 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.486 1.116 . . . . 0.67 110.915 178.177 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 8.2 pttt -141.43 163.82 31.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.572 0.807 . . . . 4.0 109.269 177.445 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 45.5 t -93.76 131.39 40.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.88 109.302 -178.802 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 3.6 tppt? -89.97 -61.07 1.77 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 3.58 109.284 176.652 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 18.9 tt0 -147.37 146.41 29.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 3.69 110.309 -176.542 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 112.68 15.53 9.36 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.47 1.106 . . . . 0.8 110.967 178.443 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.1 -35.18 66.77 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.501 0.765 . . . . 1.41 111.015 175.691 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.25 -28.72 65.47 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.464 1.103 . . . . 3.6 109.278 -179.471 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 37.3 mm -74.4 -39.94 48.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 1.05 109.295 178.524 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 55.7 t -63.34 -38.17 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.74 109.353 175.502 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -62.12 -48.32 80.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.085 . . . . 3.46 110.276 176.475 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.51 -40.66 75.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 1.0 109.3 177.775 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 13.6 ttm -60.21 -51.58 68.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 1.8 111.007 179.758 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -67.66 -32.77 73.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 2.55 110.301 -174.767 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 3.2 mtp85 -64.61 -20.31 66.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.087 . . . . 5.21 110.283 -178.374 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -96.69 8.92 43.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 4.1 111.012 -177.937 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -77.59 -141.76 1.58 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.434 1.083 . . . . 1.92 111.01 177.515 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 4.5 m -153.18 -84.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 0.751 . . . . 3.1 109.997 174.228 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 51.4 ttm-85 -173.62 -53.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 7.29 110.266 -176.967 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 20.2 p-10 -73.07 -29.38 62.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.583 1.177 . . . . 3.88 109.34 -177.361 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 127.27 63.92 0.14 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.52 1.138 . . . . 2.42 111.008 177.129 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.59 159.61 37.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 0.762 . . . . 7.73 109.254 175.919 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 17.5 p -92.16 155.18 18.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 2.56 110.345 179.091 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 8.5 t -71.37 -16.3 62.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 3.89 109.974 -179.529 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 6.4 mtpm? -138.07 -106.01 0.18 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 4.58 109.294 173.954 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 17.3 mttp -145.79 166.35 26.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 5.59 109.296 175.519 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 156' ' ' ILE . . . . . 0.421 HG13 HG22 ' A' ' 12' ' ' VAL . 9.2 tt -153.86 141.2 12.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 2.29 109.303 -179.355 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 1.9 p -142.92 142.17 31.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 1.47 110.436 -175.893 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 65.8 mt -74.77 116.41 17.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.474 1.109 . . . . 1.88 109.287 172.035 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -66.74 -65.3 0.7 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 1.15 109.264 177.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -165.68 165.44 18.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 3.99 109.306 -179.311 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 34.0 m -147.12 169.76 18.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 2.64 108.277 177.446 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -178.44 179.79 48.54 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 1.27 110.929 177.523 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -105.09 154.06 20.67 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 0.776 . . . . 3.53 110.294 -173.817 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 36.6 mt -114.1 158.77 20.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.413 1.07 . . . . 2.16 109.376 175.109 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 7.92 110.26 179.698 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 95.7 m-20 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.302 -0.629 . . . . 2.72 109.302 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.25 41.65 Favored 'Trans proline' 0 C--N 1.361 1.217 0 O-C-N 124.437 1.756 . . . . 2.47 110.988 -177.765 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.7 m -132.54 129.28 38.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 1.18 110.418 175.09 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.7 m -119.24 168.27 11.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 1.46 109.28 -174.391 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.8 p90 -145.64 150.5 36.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.112 . . . . 2.19 111.019 177.029 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 61.0 m-85 -142.64 144.78 32.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.577 1.173 . . . . 3.23 111.074 178.742 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -109.95 123.73 50.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 3.53 109.279 178.008 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.537 HD12 ' N ' ' A' ' 10' ' ' ILE . 2.8 mp -91.45 137.0 22.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 1.74 109.303 -176.16 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -126.29 121.86 33.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.9 109.323 -179.584 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 98.6 t -104.31 95.38 3.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 1.26 109.3 177.609 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 51.21 84.34 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.556 1.16 . . . . 3.05 109.317 179.553 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.07 42.39 16.13 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 1.45 111.023 174.137 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 -154.01 124.63 3.45 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.524 0.779 . . . . 3.16 110.277 177.196 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 115.27 4.24 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.579 1.831 . . . . 1.34 110.996 179.052 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 34.6 tp -80.44 -41.03 25.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 1.79 109.369 -177.804 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 164.55 -166.24 37.8 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.49 1.119 . . . . 1.2 111.039 -179.597 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 33.7 ttp-105 -132.35 142.5 49.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 0.739 . . . . 6.66 110.278 -177.746 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 21.3 t -129.84 152.1 36.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 2.12 109.291 -178.722 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 69.5 m -132.7 148.76 52.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 1.97 109.998 177.618 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 50.9 m-85 -137.67 146.23 43.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.558 1.161 . . . . 2.35 110.979 -179.161 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 18.2 mt-10 -116.11 134.79 54.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 3.9 110.309 178.284 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -104.59 152.39 22.49 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.526 1.141 . . . . 2.71 109.271 -178.673 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 32.0 m-85 -103.75 85.18 2.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 2.06 111.009 178.685 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -73.16 -24.66 60.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.147 . . . . 1.06 109.303 -179.624 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.8 t70 -58.41 -43.18 88.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 2.4 109.306 -179.606 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.0 mptp? -94.26 -38.71 10.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.55 1.156 . . . . 3.45 109.345 -175.091 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -130.56 85.56 55.73 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 1.51 109.355 -176.403 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -56.42 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.534 1.807 . . . . 2.34 111.003 -171.238 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 10.1 tttm -65.34 -34.16 77.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 4.79 109.316 -170.829 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 39.2 m -74.92 -30.2 61.19 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.95 110.347 -177.808 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.52 -31.91 53.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 1.16 . . . . 0.94 109.313 176.873 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.9 tp10 -67.45 -51.55 50.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 3.75 110.298 -178.126 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 79.3 m-20 -55.56 -37.25 67.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 4.43 109.329 -179.145 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 34.5 t80 -72.8 -44.74 61.15 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 3.81 110.938 179.762 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 15.0 ttp180 -57.87 -39.05 76.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 4.84 110.273 178.497 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -57.55 -41.75 81.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 1.32 109.333 -175.701 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.407 HD23 ' HA ' ' A' ' 39' ' ' LEU . 26.5 mt -52.32 -46.75 66.15 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.426 1.079 . . . . 2.15 109.3 -175.644 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 22.7 t -60.25 -26.48 66.47 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.524 1.14 . . . . 3.1 109.995 -172.893 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 4.9 t -131.68 43.05 3.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 3.62 110.41 179.202 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -89.86 65.63 2.93 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.518 1.136 . . . . 2.68 110.991 -164.876 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -68.52 58.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 0.793 . . . . 6.96 110.26 165.187 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.6 ttpt 174.42 -37.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.565 1.166 . . . . 3.46 109.233 -161.164 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' GLY . . . . . 0.67 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -153.05 38.18 0.74 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.492 1.12 . . . . 5.06 110.988 -179.543 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.67 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 30.2 p90 47.6 -173.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 0.778 . . . . 4.02 111.023 173.558 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -153.63 -169.12 18.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.485 1.116 . . . . 2.33 111.013 -175.809 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 98.5 m-85 -79.7 61.11 3.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 0.753 . . . . 6.63 110.97 -177.419 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' LYS . . . . . 0.478 ' NZ ' ' OD2' ' A' ' 160' ' ' ASP . 39.2 tptt -102.39 98.22 8.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 2.72 109.349 -178.85 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.559 ' O ' ' N ' ' A' ' 52' ' ' CYS . . . 103.58 -54.74 0.66 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.605 1.191 . . . . 4.47 110.988 -174.888 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' SER . . . . . 0.434 ' O ' ' CB ' ' A' ' 52' ' ' CYS . 3.6 m 56.03 -79.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 5.81 109.995 -178.253 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 52' ' ' CYS . . . . . 0.559 ' N ' ' O ' ' A' ' 50' ' ' GLY . 1.6 t 83.1 164.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 3.75 108.346 -178.772 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 36.7 p90 -59.09 170.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.538 1.149 . . . . 8.62 111.048 -178.893 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 22.1 t-160 -159.05 -58.72 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 3.1 109.595 -177.534 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 10.6 ttm-85 -163.98 72.68 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 3.88 110.285 179.55 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 27.8 mt -89.39 127.42 42.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 1.13 109.316 178.913 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.411 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 37.7 mt -136.58 123.53 14.11 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 1.03 109.302 177.655 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' PRO . . . . . 0.411 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -74.93 120.77 6.23 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.484 1.781 . . . . 1.03 111.072 -178.917 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 91.58 37.97 6.0 Favored Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.431 1.082 . . . . 0.96 111.032 -179.299 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 2.6 t80 -159.66 -65.41 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 0.742 . . . . 1.92 111.0 176.117 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.45 ' HG2' ' N ' ' A' ' 62' ' ' CYS . 0.0 OUTLIER -161.83 166.61 26.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 1.43 110.996 -175.902 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 62' ' ' CYS . . . . . 0.45 ' N ' ' HG2' ' A' ' 61' ' ' MET . 0.7 OUTLIER -145.27 138.62 26.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 2.06 108.318 173.444 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 63' ' ' GLN . . . . . 0.586 ' CG ' ' HA ' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -178.15 -154.09 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 7.55 110.294 173.181 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -152.96 -146.5 4.38 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.507 1.129 . . . . 2.58 110.963 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 119.45 -178.0 16.49 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.025 -0.83 . . . . 2.75 111.025 173.533 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 98.9 m-20 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.515 0.773 . . . . 5.87 109.323 -178.894 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 5.2 m . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.957 -0.386 . . . . 3.71 109.957 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -85.65 -0.38 6.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 2.62 109.285 -177.196 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -94.44 -7.44 41.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.458 1.099 . . . . 3.84 111.043 176.655 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 119.7 55.62 0.25 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.469 1.106 . . . . 3.37 111.014 -177.64 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 80.22 -51.25 0.36 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.541 0.789 . . . . 6.21 110.31 175.695 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 50.3 mttt -134.77 170.29 16.07 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.395 1.06 . . . . 6.55 109.238 -176.915 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 83' ' ' PHE . . . . . 0.549 ' CE1' ' ND2' ' A' ' 108' ' ' ASN . 4.3 p90 -167.91 -179.66 4.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 2.23 111.015 174.792 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -60.54 165.47 3.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 3.5 110.27 -174.431 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -96.0 172.17 8.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 3.35 109.261 179.686 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -110.95 -63.89 1.35 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.501 1.126 . . . . 3.57 110.311 179.803 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -177.23 165.76 2.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 2.51 109.282 -179.097 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 74.8 m-85 -116.47 45.37 1.81 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.159 . . . . 2.04 111.046 177.615 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 35.0 mt -66.56 -45.82 87.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.155 . . . . 1.04 109.307 -179.136 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.6 mp -75.91 159.47 30.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 2.4 109.274 -176.716 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 16.0 mmmt -118.94 179.75 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 3.57 109.295 -172.864 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 92' ' ' HIS . . . . . 0.415 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 8.9 m80 -109.45 88.28 2.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 1.87 109.614 171.307 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 19.8 p -75.33 -17.87 60.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 1.3 110.402 -172.032 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 146.09 -140.97 9.22 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.532 1.145 . . . . 1.0 111.056 179.725 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 159.02 41.69 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.561 1.821 . . . . 1.12 111.026 -178.081 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 83.18 16.59 69.06 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.529 1.143 . . . . 1.07 111.004 178.456 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.4 mm -109.15 131.47 59.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 0.755 . . . . 1.15 109.356 -176.527 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 3.2 tt -93.74 95.35 9.1 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.448 1.092 . . . . 1.72 109.297 178.276 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.6 t -104.04 158.29 16.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.109 . . . . 1.58 110.047 -174.935 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 7.9 mmm -108.35 134.41 51.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 2.25 111.056 -175.763 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -72.42 150.63 43.19 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.469 1.106 . . . . 1.66 109.326 176.151 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 25.9 t-20 -155.63 136.48 13.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 3.68 109.305 -172.438 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -120.45 23.08 11.03 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.563 1.165 . . . . 1.65 109.286 -173.705 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 134.34 -161.06 24.37 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 1.35 111.012 -177.777 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 125.32 9.24 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.534 1.807 . . . . 1.56 111.019 -178.94 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 18.8 m-20 63.02 45.75 5.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 2.9 109.399 178.38 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 16.1 p -126.35 4.68 6.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 3.56 110.44 175.836 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 108' ' ' ASN . . . . . 0.549 ' ND2' ' CE1' ' A' ' 83' ' ' PHE . 7.1 p-10 -71.28 87.84 0.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 3.98 109.394 -176.284 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -67.47 151.6 52.29 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.484 1.115 . . . . 4.56 110.984 -178.884 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 66.1 m -52.4 -29.73 25.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.785 . . . . 4.7 110.01 177.718 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 95.4 mm-40 -59.8 141.83 54.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 6.91 110.289 177.233 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 112' ' ' PHE . . . . . 0.526 ' O ' ' CD1' ' A' ' 113' ' ' PHE . 31.1 p90 -128.1 -171.39 2.44 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.585 1.178 . . . . 4.23 110.968 -175.624 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.586 ' HA ' ' CG ' ' A' ' 63' ' ' GLN . 59.0 m-85 -156.41 138.91 14.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.549 1.156 . . . . 5.37 111.094 172.321 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 6.3 mt -88.84 86.93 2.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 1.63 109.319 -177.912 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 17.3 p -60.8 110.34 1.29 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 1.84 108.31 174.816 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 116' ' ' THR . . . . . 0.403 ' O ' ' HB2' ' A' ' 117' ' ' ALA . 20.5 m -107.89 46.69 0.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 1.71 110.407 -175.948 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 117' ' ' ALA . . . . . 0.403 ' HB2' ' O ' ' A' ' 116' ' ' THR . . . -178.26 172.96 1.48 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.143 . . . . 0.97 109.316 177.34 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 27.6 tttt -61.07 115.89 4.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.116 . . . . 5.3 109.317 -179.896 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.4 p -134.58 83.67 2.05 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.123 . . . . 1.1 110.446 -179.466 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -91.77 -10.83 38.54 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.438 1.086 . . . . 4.2 110.282 -172.416 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 21.4 p90 -92.22 1.65 57.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.98 107.999 -177.451 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.3 mt -110.07 -1.73 17.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.88 109.304 173.333 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 30.6 t70 -63.49 -51.96 63.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 2.37 109.297 -172.035 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -103.07 56.76 0.59 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.461 1.101 . . . . 2.32 110.963 -178.361 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.8 ttpm? -163.5 -49.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 0.784 . . . . 5.26 109.338 -176.792 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -91.84 161.64 14.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 2.32 109.564 -179.303 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 86.4 t -110.21 139.94 31.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.98 109.322 178.014 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 128' ' ' VAL . . . . . 0.415 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 6.2 t -116.49 134.59 59.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.6 109.309 178.245 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 5.6 p90 -151.61 27.56 0.64 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 3.47 111.039 -177.444 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.27 164.36 36.76 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.532 1.145 . . . . 0.85 110.998 -179.911 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 14.2 ttpp -146.13 140.15 26.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.425 0.721 . . . . 3.27 109.361 179.07 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 40.7 t -75.53 128.67 37.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 1.19 109.334 179.878 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 8.2 ttmm -93.91 -68.71 0.79 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 3.26 109.262 177.629 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 41.2 mt-10 -138.56 155.34 48.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 2.62 110.313 -178.703 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 103.66 1.56 46.45 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.472 1.108 . . . . 0.88 110.978 177.072 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 20.3 ptm -68.35 -16.37 63.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 0.735 . . . . 1.99 111.0 -175.895 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.4 p30 -71.83 -25.87 62.15 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.525 1.14 . . . . 2.92 109.269 179.372 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.4 mm -76.66 -34.02 22.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 1.43 109.34 174.245 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 85.5 t -68.04 -40.8 83.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.98 109.261 178.217 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 3.7 tp10 -60.03 -42.79 95.17 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 3.94 110.332 176.93 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.51 -39.78 95.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 109.304 178.749 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 34.0 ttp -68.02 -29.34 68.32 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.455 1.097 . . . . 1.56 110.996 -179.509 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -73.22 -45.63 55.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 2.96 110.28 177.646 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 9.6 tpt180 -63.4 -26.53 68.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 6.35 110.241 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 3.6 m-30 -79.94 -5.26 55.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 2.79 110.981 -176.913 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -81.21 -144.22 4.08 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 1.83 110.919 179.041 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 17.1 m -146.8 -85.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 3.28 110.048 179.423 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 15.4 ttm-85 -179.29 -44.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.166 . . . . 8.55 110.258 -176.933 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 10.0 p30 -65.48 -21.14 66.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 4.29 109.272 -178.768 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 129.74 -40.69 1.64 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.459 1.099 . . . . 2.95 111.052 176.679 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 59.1 mtpt -80.35 168.52 18.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 0.741 . . . . 4.85 109.284 179.027 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 1.4 p -105.25 -179.24 3.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 2.46 110.428 179.126 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 42.5 m -99.26 17.75 19.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 3.93 110.019 175.422 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -158.43 -152.79 0.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.439 1.087 . . . . 6.07 109.356 -178.318 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 52.4 mtmt -124.94 101.05 6.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 4.58 109.31 -175.464 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 18.5 mt -104.12 116.4 47.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.571 1.169 . . . . 1.57 109.268 178.892 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 22.6 p -138.44 154.96 48.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 1.48 110.375 -178.737 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 61.8 mt -88.14 127.83 40.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 2.17 109.287 175.58 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -70.1 -53.59 16.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 1.07 109.3 -175.279 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 160' ' ' ASP . . . . . 0.478 ' OD2' ' NZ ' ' A' ' 49' ' ' LYS . 6.3 m-20 -147.34 172.87 13.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.173 . . . . 3.21 109.265 -174.677 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 6.0 p -146.21 156.32 43.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 2.67 108.232 -179.871 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -170.48 -173.21 37.57 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.431 1.082 . . . . 1.25 111.0 177.392 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.5 tt0 -138.62 140.63 39.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.437 0.728 . . . . 3.07 110.307 -177.037 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 22.5 mt -101.53 59.48 0.87 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 1.118 . . . . 1.54 109.305 -179.479 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 6.76 110.345 -179.605 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 82.2 m-20 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.359 -0.608 . . . . 2.41 109.359 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 175.54 11.09 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.54 1.811 . . . . 1.46 110.97 178.694 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 39.1 m -132.87 157.45 45.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 1.04 110.331 -171.593 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 29.2 m -134.23 171.43 17.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 1.21 109.369 169.804 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 23.4 p90 -157.73 141.57 15.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 2.78 111.036 175.946 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 84.4 m-85 -128.68 138.7 52.29 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 3.67 110.999 176.859 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.418 ' HB3' ' HB3' ' A' ' 159' ' ' ALA . 10.9 t0 -93.99 123.52 37.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 2.51 109.32 -176.532 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.496 HD12 ' N ' ' A' ' 10' ' ' ILE . 2.4 mp -96.06 120.75 45.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.415 1.072 . . . . 1.19 109.289 179.453 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -115.87 123.11 47.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.92 109.307 179.194 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 28.8 t -95.53 97.23 6.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.545 1.153 . . . . 1.02 109.322 -179.403 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER 60.22 78.86 0.26 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 2.54 109.275 176.627 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.06 38.26 10.72 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.495 1.122 . . . . 1.5 110.99 176.578 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -148.96 117.71 3.92 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 3.56 110.311 177.505 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 116.39 4.57 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.554 1.818 . . . . 0.97 110.964 -177.092 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 9.2 tp -81.08 -42.2 21.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 2.07 109.326 -177.398 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 153.7 174.72 24.23 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.505 1.128 . . . . 0.97 111.036 177.172 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.0 mtt-85 -107.33 133.59 51.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 0.773 . . . . 5.07 110.287 -178.368 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.401 ' O ' ' CB ' ' A' ' 21' ' ' SER . 56.1 t -89.2 -59.87 2.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 3.41 109.322 -173.49 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.401 ' CB ' ' O ' ' A' ' 20' ' ' VAL . 0.7 OUTLIER 77.55 123.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 1.71 109.947 -178.541 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 24.3 m-85 -127.26 141.32 51.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 2.13 110.958 -177.025 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 31.3 mt-10 -90.16 146.98 23.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 2.49 110.257 176.239 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 22.9 mt -128.46 124.7 36.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.448 1.092 . . . . 2.24 109.366 -177.779 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 76.7 m-85 -80.89 67.72 6.9 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.49 1.119 . . . . 2.24 110.978 178.701 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.5 -26.65 68.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 1.01 109.285 -177.951 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 30.6 t70 -56.85 -33.38 66.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 2.85 109.297 179.047 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.1 mptt -91.21 -43.27 9.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 4.07 109.275 -178.331 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.875 HG21 ' CG ' ' A' ' 129' ' ' PHE . 17.2 m -139.2 78.2 28.82 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 1.33 109.312 -169.743 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -14.95 20.92 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.484 1.781 . . . . 3.01 110.998 -177.811 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 4.0 mmpt? -84.87 -42.02 15.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 7.08 109.321 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.4 m -71.57 -35.72 70.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 1.28 110.332 -179.192 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -68.87 -32.09 71.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.98 109.24 179.333 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 18.3 tt0 -49.59 -40.3 38.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 3.65 110.337 -178.58 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 70.9 m-80 -52.41 -61.75 2.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 2.88 109.319 179.11 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 57.0 m-85 -57.74 -40.91 80.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 3.8 110.96 -177.943 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 20.1 tpp180 -60.86 -50.65 72.55 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.488 1.117 . . . . 5.27 110.213 -176.122 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -75.58 -36.5 60.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.113 . . . . 1.08 109.242 -171.523 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 62.6 mt -69.93 -25.95 63.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 1.35 109.274 -170.295 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 44.5 t -71.05 -55.85 7.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 3.04 109.921 179.342 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 10.1 t -83.39 -5.24 59.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 2.7 110.362 -173.745 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 68.49 28.23 73.34 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.491 1.12 . . . . 2.48 110.977 177.516 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 35.3 tt0 -52.29 -43.79 64.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 7.58 110.313 -179.41 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.74 -7.34 59.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 4.22 109.257 -171.44 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 121.16 -24.26 7.42 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.454 1.096 . . . . 3.79 111.02 173.087 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.8 p90 -133.59 166.53 22.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.421 0.718 . . . . 2.82 111.015 -175.606 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -170.04 -174.73 38.45 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.447 1.092 . . . . 2.64 111.021 -176.665 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -82.88 62.32 6.4 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.489 0.758 . . . . 6.48 110.973 -178.929 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 3.0 mmtt -124.44 88.13 2.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 3.61 109.283 179.52 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.22 -38.5 0.41 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.469 1.106 . . . . 3.16 110.955 -179.046 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 36.4 t -145.01 158.13 43.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.505 0.768 . . . . 5.14 110.036 178.326 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 37.7 t -112.11 -67.89 0.97 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 7.15 108.263 -175.47 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 22.8 m-85 -135.92 166.38 23.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 8.09 111.016 -175.916 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 43.9 p-80 -147.65 22.92 1.13 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 1.072 . . . . 3.24 109.589 175.014 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -172.33 104.32 0.17 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 4.42 110.308 -178.159 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 6.9 mt -127.55 128.08 69.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.77 109.299 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.406 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 92.5 mt -130.22 120.9 19.31 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.82 109.292 174.842 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 58' ' ' PRO . . . . . 0.406 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.0 121.56 6.65 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.49 1.784 . . . . 0.91 110.967 -173.148 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 84.68 36.45 11.83 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.469 1.106 . . . . 0.91 111.034 178.138 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.621 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 5.4 t80 -153.21 -61.01 0.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 0.76 . . . . 2.25 110.947 176.349 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.621 ' HG3' ' CG ' ' A' ' 60' ' ' PHE . 0.1 OUTLIER -175.38 175.87 2.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 1.84 111.0 179.503 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 49.9 t -132.43 124.53 28.81 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.145 . . . . 2.74 108.281 171.305 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -108.61 145.55 34.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 6.82 110.299 -175.049 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -130.82 -164.5 11.27 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.497 1.123 . . . . 3.9 111.075 173.785 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 128.52 101.36 1.04 Allowed Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.002 -0.839 . . . . 3.07 111.002 178.102 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.419 0.717 . . . . 5.66 109.302 -179.187 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.4 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.001 -0.37 . . . . 2.33 110.001 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 18.1 pt -102.08 4.15 10.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 2.03 109.235 -179.652 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 49.2 m-85 -119.56 19.65 12.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 3.12 110.976 -175.856 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.423 ' O ' ' HB2' ' A' ' 81' ' ' GLU . . . 102.44 52.27 1.0 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.476 1.11 . . . . 3.7 110.974 176.093 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 81' ' ' GLU . . . . . 0.423 ' HB2' ' O ' ' A' ' 80' ' ' GLY . 30.6 mt-10 78.43 -49.51 0.46 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.579 0.811 . . . . 3.91 110.259 174.5 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.4 mptt -113.23 -179.1 3.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 4.41 109.328 -179.337 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 83' ' ' PHE . . . . . 0.46 ' CE2' ' O ' ' A' ' 84' ' ' GLU . 9.1 t80 -162.41 138.11 7.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.521 1.138 . . . . 2.63 110.949 -178.432 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.46 ' O ' ' CE2' ' A' ' 83' ' ' PHE . 39.5 mt-10 -69.74 169.31 13.17 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 3.71 110.338 179.4 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 18.0 m-20 -96.62 141.99 29.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 2.7 109.256 177.474 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.5 tm-20 -82.91 -61.31 1.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 4.27 110.386 -178.089 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 13.2 p30 -172.29 -178.43 2.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 2.67 109.286 179.652 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 68.8 m-85 -132.08 42.07 3.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 1.85 110.984 176.902 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 53.6 mt -61.18 -41.44 89.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.128 . . . . 1.1 109.264 178.459 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 7.0 mp -80.78 167.82 19.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 2.5 109.258 -178.592 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.9 mtpm? -129.92 179.7 5.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.551 1.157 . . . . 3.43 109.296 -174.631 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 1.9 m80 -99.64 86.14 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 2.77 109.594 170.78 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 6.3 p -65.83 -29.02 69.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.563 1.164 . . . . 0.69 110.368 -173.637 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 154.5 -137.57 5.75 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.483 1.114 . . . . 0.47 111.0 179.498 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 151.62 39.37 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.5 1.79 . . . . 0.51 111.018 -177.824 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 79.41 33.6 34.72 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.446 1.091 . . . . 0.76 111.039 177.6 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 4.0 mm -113.29 132.7 61.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 0.743 . . . . 0.81 109.288 -179.594 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.6 tp -98.1 140.36 32.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.451 1.094 . . . . 2.08 109.34 179.331 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 99' ' ' SER . . . . . 0.495 ' OG ' ' N ' ' A' ' 100' ' ' MET . 6.2 t -158.18 -177.89 6.89 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.12 . . . . 2.22 109.962 -173.905 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 100' ' ' MET . . . . . 0.495 ' N ' ' OG ' ' A' ' 99' ' ' SER . 88.6 mtp -134.73 118.3 16.95 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.437 1.086 . . . . 2.11 110.975 -173.129 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 101' ' ' ALA . . . . . 0.476 ' HB3' ' CD ' ' A' ' 111' ' ' GLN . . . -73.5 158.26 35.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.69 109.236 178.677 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -146.45 162.88 37.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 2.73 109.257 -175.016 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -131.21 39.02 3.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.7 109.27 -179.17 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 141.05 -176.83 21.37 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.445 1.091 . . . . 1.34 111.019 177.369 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 124.96 9.01 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.496 1.787 . . . . 1.93 110.98 -179.595 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 31.8 m-20 53.78 28.84 8.75 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.42 1.075 . . . . 3.41 109.342 178.945 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 107' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 108' ' ' ASN . 1.8 m -103.72 -6.46 21.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 2.77 110.436 178.758 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 108' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 107' ' ' THR . 1.4 m-20 -40.7 113.56 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 3.87 109.277 -177.093 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -74.21 -86.03 0.26 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.52 1.138 . . . . 2.47 110.985 175.218 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 5.1 m -162.78 -93.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.587 0.816 . . . . 2.93 109.955 174.455 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.476 ' CD ' ' HB3' ' A' ' 101' ' ' ALA . 0.5 OUTLIER 38.09 -158.68 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 5.8 110.262 -172.95 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 32.4 p90 -164.85 165.18 20.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 3.65 111.103 166.722 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 55.1 t80 -132.97 110.65 10.41 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.519 1.137 . . . . 5.12 111.002 -170.44 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 14.6 mt -96.07 110.34 24.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 1.0 109.257 174.863 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -87.03 126.35 34.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.566 1.166 . . . . 2.06 108.34 -179.533 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.5 m -109.16 28.13 8.82 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 1.27 110.413 178.061 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.37 178.85 2.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.57 109.262 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 16.0 tttm -85.8 120.31 27.08 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.476 1.11 . . . . 3.81 109.277 -178.244 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 74.0 p -132.42 89.21 2.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.459 1.099 . . . . 1.06 110.398 176.77 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.5 pm0 -80.54 -12.75 59.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.102 . . . . 3.36 110.284 -173.465 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 10.8 p90 -91.31 1.3 57.21 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.994 -1.113 . . . . 1.16 107.994 -177.404 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 41.1 mt -124.36 24.18 8.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 1.49 109.37 175.323 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -80.63 -53.08 6.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 3.05 109.308 -172.584 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -104.55 61.81 0.39 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.531 1.144 . . . . 2.0 111.033 -172.079 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.7 tppt? -164.06 -51.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 0.741 . . . . 5.35 109.341 -176.644 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 2.2 m-70 -89.24 -1.57 58.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.429 1.081 . . . . 3.87 109.551 -166.336 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 127' ' ' VAL . . . . . 0.574 HG13 ' CE2' ' A' ' 129' ' ' PHE . 92.7 t 64.84 138.55 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.91 109.344 177.907 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 128' ' ' VAL . . . . . 0.55 ' O ' ' CD1' ' A' ' 129' ' ' PHE . 17.9 t -131.83 118.99 40.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.94 109.268 175.648 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.875 ' CG ' HG21 ' A' ' 29' ' ' VAL . 16.3 m-85 -150.76 34.0 0.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 8.38 110.988 -178.88 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.69 169.36 42.43 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.497 1.123 . . . . 0.8 110.97 176.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 8.5 pttp -155.76 166.33 33.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 3.22 109.318 178.85 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 64.2 t -76.84 144.97 10.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.534 1.146 . . . . 0.97 109.301 176.958 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 133' ' ' LYS . . . . . 0.433 ' NZ ' ' OE1' ' A' ' 134' ' ' GLU . 27.4 tptp -80.71 -84.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 4.2 109.331 178.476 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 134' ' ' GLU . . . . . 0.433 ' OE1' ' NZ ' ' A' ' 133' ' ' LYS . 44.2 mt-10 -148.86 54.34 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 3.88 110.247 -177.015 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -142.04 29.21 2.21 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.535 1.147 . . . . 0.97 110.994 -176.371 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 88.7 mmm -63.32 -23.61 67.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 0.785 . . . . 1.83 110.98 178.461 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 16.6 t-20 -62.15 -39.52 92.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 3.23 109.341 179.56 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 138' ' ' ILE . . . . . 0.499 HD12 ' N ' ' A' ' 138' ' ' ILE . 1.8 mp -75.31 -34.85 31.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 1.29 109.288 -178.333 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 54.0 t -65.29 -39.35 85.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.578 1.174 . . . . 1.17 109.332 177.255 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 14.4 tp10 -74.67 -32.38 62.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 3.46 110.301 -178.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.12 -59.77 4.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.118 . . . . 0.89 109.394 -179.282 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 11.4 ptt? -62.24 -22.06 65.66 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.431 1.082 . . . . 2.44 111.002 -174.463 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -62.98 -39.0 93.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.133 . . . . 3.55 110.35 176.656 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 73.0 mmt-85 -77.7 -25.52 49.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 6.82 110.318 -174.84 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -74.75 -14.69 60.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 2.79 110.954 177.346 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -87.54 -158.04 32.26 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.549 1.156 . . . . 1.62 111.039 174.613 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 99.2 p -159.32 164.33 34.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 0.769 . . . . 3.07 109.971 -179.606 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 4.3 ttt85 -86.04 -14.03 45.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 10.6 110.269 -174.334 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -81.42 -22.31 38.32 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.53 1.144 . . . . 3.85 109.299 -175.578 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 143.97 77.1 0.03 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.473 1.108 . . . . 2.82 110.999 174.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 77.11 167.77 0.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 0.744 . . . . 4.05 109.233 162.958 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 14.3 t -67.84 -173.65 0.37 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 2.99 110.431 178.424 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 46.2 p -148.69 52.35 0.99 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 4.26 110.022 -174.179 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -138.75 -103.49 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 5.39 109.288 174.436 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 3.0 ptmm? -166.32 70.96 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 5.02 109.344 -178.572 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 14.6 tt -75.27 129.79 36.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.579 1.174 . . . . 2.53 109.274 177.642 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -143.91 162.49 35.99 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.529 1.143 . . . . 2.48 110.345 -176.711 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 12.0 mt -89.31 125.77 42.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 1.37 109.28 176.132 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 159' ' ' ALA . . . . . 0.418 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . . . -63.33 -48.36 78.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 1.27 109.303 178.726 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -170.52 161.11 7.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 3.67 109.359 176.323 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 56.0 m -92.08 167.73 11.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 1.91 108.263 178.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -148.32 140.92 8.66 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.529 1.143 . . . . 1.86 111.036 -174.383 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 28.0 tt0 -134.64 124.33 25.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 0.776 . . . . 3.4 110.265 -177.518 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 9.0 mt -116.73 87.22 2.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 2.23 109.328 176.653 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.154 . . . . 5.6 110.349 -178.926 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 76.0 m-20 . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.27 -0.641 . . . . 2.4 109.27 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 131.27 14.12 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.462 1.77 . . . . 1.44 110.988 -178.579 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.3 m -87.21 163.46 16.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.092 . . . . 1.16 110.432 -171.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 13.7 m -134.53 161.85 39.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.473 1.108 . . . . 1.22 109.352 167.727 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 6.1 p90 -127.37 146.61 50.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 2.57 110.969 -177.111 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -137.67 110.49 7.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 3.29 110.928 175.493 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -85.82 136.91 33.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 2.8 109.287 -174.766 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 10.3 mm -105.5 147.01 11.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.406 1.066 . . . . 1.31 109.305 -175.247 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -140.64 101.74 4.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 1.07 109.252 177.352 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 74.2 t -78.98 95.27 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 1.21 109.352 178.128 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ASP . . . . . 0.414 ' OD2' ' NZ ' ' A' ' 155' ' ' LYS . 4.2 m-20 46.52 83.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 2.87 109.27 -178.308 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.0 42.48 15.79 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.512 1.132 . . . . 1.33 110.967 175.659 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.6 tm-20 -154.89 115.34 2.39 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.495 0.762 . . . . 3.67 110.261 178.377 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 105.4 2.08 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.571 1.827 . . . . 1.18 111.007 -177.1 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 45.8 tp -76.86 -43.42 36.12 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.557 1.16 . . . . 2.18 109.299 -179.272 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 175.21 -161.3 30.45 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.458 1.099 . . . . 1.19 110.919 -178.725 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 10.4 ttp85 -152.21 129.88 11.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 0.791 . . . . 4.69 110.295 -174.55 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 10.6 t -108.08 150.5 10.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.145 . . . . 2.03 109.277 -176.21 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 88.8 p -131.73 147.61 52.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 2.13 109.973 -178.692 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 20.0 m-85 -133.3 121.71 22.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 2.22 111.077 179.391 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.9 pt-20 -58.03 -26.38 62.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.508 1.13 . . . . 3.61 110.273 -176.461 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.8 mt 56.17 112.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.499 1.124 . . . . 2.17 109.219 -172.037 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 19.2 m-85 -76.73 74.49 3.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 2.43 110.969 177.043 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.83 -24.67 55.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.589 1.181 . . . . 1.07 109.355 -179.147 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 36.1 t0 -91.93 43.73 1.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 2.72 109.307 -178.433 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.9 mttt -167.04 -50.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 3.75 109.327 178.828 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -136.35 77.72 46.82 Favored Pre-proline 0 C--N 1.324 -0.535 0 O-C-N 124.493 1.12 . . . . 1.11 109.329 177.845 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.94 -37.25 2.15 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 2.56 110.964 -175.318 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.41 -24.14 64.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.093 . . . . 5.2 109.264 -173.863 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 17.6 m -88.93 -43.98 10.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 1.09 110.38 177.203 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.11 -35.09 72.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 1.24 109.306 -179.427 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -51.2 -39.76 57.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 3.16 110.256 -178.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 28.2 t-20 -51.16 -49.6 60.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 1.164 . . . . 4.19 109.251 -178.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 7.5 t80 -74.86 -42.86 57.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 3.79 111.02 -177.768 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 16.4 tpt180 -54.43 -43.44 71.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 4.97 110.296 -176.04 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -77.12 -43.01 35.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.502 1.126 . . . . 1.03 109.361 -173.254 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 90.9 mt -71.65 -19.19 62.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.428 1.08 . . . . 1.58 109.286 -173.148 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 39.1 m -55.52 -54.9 38.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 2.36 110.021 179.349 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 12.2 t -98.3 -11.63 22.37 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.434 1.084 . . . . 3.47 110.408 179.578 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 80.64 22.38 62.15 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.498 1.124 . . . . 2.57 111.035 173.415 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.32 78.52 0.25 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.561 0.801 . . . . 7.43 110.298 176.69 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.5 mmtt -177.57 -41.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.598 1.186 . . . . 4.38 109.298 -173.687 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 154.59 -32.08 0.69 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.524 1.14 . . . . 4.08 111.009 -177.253 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 14.2 p90 -149.73 171.78 16.16 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.516 0.774 . . . . 3.48 111.057 176.647 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -172.52 -170.2 36.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.531 1.144 . . . . 3.06 111.013 -177.146 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 5.5 m-85 -89.96 67.48 7.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 0.755 . . . . 7.32 111.046 -177.353 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.71 44.14 2.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 3.25 109.325 177.074 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -177.69 48.43 0.1 OUTLIER Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.501 1.126 . . . . 3.25 111.002 -178.447 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 55.0 p -154.86 165.81 35.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.422 0.719 . . . . 3.99 109.984 178.698 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 52' ' ' CYS . . . . . 0.615 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 6.3 p -142.44 123.24 14.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.09 . . . . 4.44 108.271 -176.566 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.615 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 38.2 p90 42.08 -172.15 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.488 1.117 . . . . 8.07 110.912 -177.179 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 13.7 t60 -167.58 -58.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 3.47 109.651 179.151 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 35.8 ttt85 -170.75 116.38 0.47 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.568 1.168 . . . . 4.79 110.328 174.943 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 56' ' ' ILE . . . . . 0.532 HD12 HG21 ' A' ' 152' ' ' THR . 4.8 mt -127.47 112.15 27.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.58 1.175 . . . . 1.45 109.26 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 48.8 mt -104.67 131.98 21.34 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 1.03 109.355 178.336 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 106.26 2.23 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.458 1.767 . . . . 1.12 111.007 178.639 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 95.75 44.9 3.03 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.557 1.161 . . . . 1.25 111.002 175.036 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.408 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 7.2 t80 -158.96 -63.33 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.763 . . . . 2.0 111.054 173.596 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.408 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -161.64 160.03 28.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 1.45 110.993 177.009 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 80.6 m -141.5 142.01 33.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 3.57 108.271 -173.125 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 63' ' ' GLN . . . . . 0.534 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 27.5 tp60 -170.72 -133.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.095 . . . . 7.57 110.297 176.733 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 137.75 158.76 7.95 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.521 1.138 . . . . 3.61 110.946 -174.778 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 84.7 138.16 4.02 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 3.91 111.027 -178.853 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 18.5 p-10 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.521 0.777 . . . . 5.47 109.342 -174.909 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.5 p . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.005 -0.369 . . . . 2.74 110.005 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 7.4 pt -79.48 -16.73 13.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 2.71 109.33 -179.617 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 94.1 m-85 -97.95 -8.34 28.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 3.06 110.99 179.158 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 149.17 -106.48 0.33 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.496 1.123 . . . . 2.27 111.003 -178.047 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -108.7 -32.6 7.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 0.76 . . . . 3.38 110.293 175.13 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.2 ptmt -151.9 173.09 15.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 6.02 109.288 -177.687 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 36.4 p90 -160.98 166.72 27.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.582 1.176 . . . . 2.44 111.045 174.937 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 4.9 pm0 -66.03 178.38 1.14 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 3.17 110.359 -173.584 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 17.6 t0 -99.13 173.88 6.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 3.27 109.294 178.501 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -107.61 -72.76 0.71 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 4.48 110.278 176.199 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -178.67 163.92 1.53 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 2.93 109.244 177.659 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 52.0 m-85 -102.62 47.9 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 2.24 110.984 178.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 47.3 mt -64.11 -27.46 42.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 1.07 109.314 176.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.435 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.8 mm? -81.13 170.61 15.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 2.44 109.225 179.472 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -138.78 179.5 6.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 3.46 109.315 177.856 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 92' ' ' HIS . . . . . 0.451 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 1.5 m80 -113.98 86.45 2.41 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.451 1.094 . . . . 2.24 109.685 178.295 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -70.34 -32.54 70.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.81 110.388 -172.356 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 158.55 -143.38 9.26 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.575 1.172 . . . . 0.54 110.92 -177.727 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.87 27.2 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.523 1.802 . . . . 0.8 110.947 179.349 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.94 43.05 3.94 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.51 1.131 . . . . 1.11 111.013 -173.945 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.6 mm -134.89 114.49 17.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 0.78 . . . . 0.79 109.289 -176.654 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 14.6 tp -82.22 88.26 6.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.574 1.171 . . . . 1.87 109.282 178.733 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 99' ' ' SER . . . . . 0.476 ' OG ' ' N ' ' A' ' 100' ' ' MET . 21.4 t -86.02 -173.82 4.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 1.55 110.008 -178.616 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 100' ' ' MET . . . . . 0.476 ' N ' ' OG ' ' A' ' 99' ' ' SER . 0.9 OUTLIER -141.45 137.62 32.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.419 1.074 . . . . 2.72 111.016 -170.881 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -98.96 140.85 32.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.539 1.149 . . . . 1.59 109.324 -179.456 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 22.8 p-10 -149.07 133.23 17.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.115 . . . . 3.01 109.316 -177.422 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -87.46 50.57 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 1.4 109.329 -179.823 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 115.68 -176.86 16.81 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 1.19 111.021 178.016 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 136.98 20.98 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.512 1.796 . . . . 1.99 111.046 -179.367 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 5.5 m120 57.33 30.36 18.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 4.31 109.26 179.816 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 99.0 m -128.88 79.87 1.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 2.71 110.409 177.434 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 71.6 m-80 -113.64 176.12 5.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.148 . . . . 3.83 109.253 -175.881 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -170.76 -79.26 0.05 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.463 1.102 . . . . 2.1 110.971 177.061 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 110' ' ' SER . . . . . 0.517 ' O ' ' C ' ' A' ' 111' ' ' GLN . 88.1 p -161.72 -105.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 0.736 . . . . 3.29 110.008 171.468 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.517 ' C ' ' O ' ' A' ' 110' ' ' SER . 72.0 mt-30 29.47 73.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 4.39 110.29 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 112' ' ' PHE . . . . . 0.454 ' O ' ' HG2' ' A' ' 63' ' ' GLN . 21.8 p90 -92.2 -178.99 5.12 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.529 1.143 . . . . 2.71 111.007 -179.389 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.534 ' HA ' ' HB2' ' A' ' 63' ' ' GLN . 95.6 m-85 -158.89 165.37 34.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 5.25 110.968 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 5.0 mt -109.73 121.58 62.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 1.52 109.259 168.44 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 61.1 m -79.61 83.18 5.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.155 . . . . 1.76 108.351 178.169 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 116' ' ' THR . . . . . 0.567 ' O ' ' HB2' ' A' ' 117' ' ' ALA . 91.8 m -78.6 58.33 2.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 1.77 110.525 178.617 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 117' ' ' ALA . . . . . 0.567 ' HB2' ' O ' ' A' ' 116' ' ' THR . . . 172.62 174.3 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.72 109.262 179.088 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.61 80.18 9.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 3.66 109.286 -178.179 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 39.2 p -87.5 95.74 10.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.86 110.37 177.168 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 30.3 tt0 -86.8 -24.42 25.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 3.48 110.286 -171.279 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 40.4 p90 -88.72 -1.68 58.2 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.939 -1.134 . . . . 0.96 107.939 -170.48 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 64.0 mt -104.94 -11.09 16.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.84 109.32 176.6 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 13.6 t70 -60.74 -52.03 66.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 2.28 109.328 -171.25 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -98.23 57.02 1.05 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.54 1.15 . . . . 2.44 110.965 -175.333 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -166.66 -52.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 0.747 . . . . 5.37 109.239 -179.299 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 85.1 m-70 -96.63 168.69 10.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.6 1.187 . . . . 2.34 109.614 -172.058 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 12.4 t -109.2 143.56 19.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.92 109.302 -170.386 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 128' ' ' VAL . . . . . 0.451 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 5.0 t -122.81 132.15 71.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.86 109.322 172.019 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 52.7 p90 -140.45 17.46 2.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.143 . . . . 3.62 110.91 -172.638 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -166.88 163.55 37.15 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.439 1.087 . . . . 0.7 110.945 -179.25 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 16.9 ttmm -143.01 142.17 31.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 0.781 . . . . 4.41 109.302 175.24 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 42.6 t -74.74 118.29 20.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.83 109.322 -175.622 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -80.36 -60.56 2.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 4.59 109.297 177.584 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 24.6 mt-10 -134.11 157.9 44.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.388 1.055 . . . . 2.98 110.278 176.138 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 108.18 2.47 33.64 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.56 1.162 . . . . 0.86 110.994 178.037 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.45 -39.08 60.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 0.766 . . . . 1.67 110.934 178.028 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 15.6 p-10 -66.19 -34.71 78.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 3.39 109.333 -178.437 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 51.6 mm -69.11 -40.29 80.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 1.38 109.266 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 75.0 t -67.94 -39.84 82.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 1.6 109.313 179.258 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -64.24 -36.76 85.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 4.63 110.334 -178.649 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -71.58 -41.89 68.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 1.98 109.308 178.425 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 29.7 ttp -60.0 -30.48 69.17 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 1.82 111.004 -179.502 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -59.83 -38.2 81.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.158 . . . . 4.74 110.289 -174.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.81 23.34 9.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 6.18 110.29 -171.647 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -128.02 22.12 6.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 4.04 111.008 167.232 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -118.27 -165.32 13.35 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.5 1.125 . . . . 1.67 110.99 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 12.8 t -176.77 171.61 2.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 0.743 . . . . 3.58 109.986 -175.225 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 34.1 ptt-85 -81.23 -7.38 59.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 7.24 110.269 -176.146 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 44.7 p-10 -72.58 -11.33 60.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 3.8 109.262 -176.549 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 84.66 29.31 29.87 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.512 1.133 . . . . 3.44 110.945 178.594 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -144.0 162.0 37.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.54 0.788 . . . . 3.66 109.278 175.84 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 152' ' ' THR . . . . . 0.562 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.1 OUTLIER -151.23 142.41 23.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.464 1.102 . . . . 4.45 110.462 -175.189 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 153' ' ' SER . . . . . 0.562 ' C ' ' O ' ' A' ' 152' ' ' THR . 92.8 p 27.16 57.42 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 7.01 109.997 178.121 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.05 -83.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.493 1.12 . . . . 4.39 109.251 179.188 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 155' ' ' LYS . . . . . 0.414 ' NZ ' ' OD2' ' A' ' 13' ' ' ASP . 7.8 mtmp? -141.63 105.11 4.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 4.49 109.24 -172.476 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 5.4 mt -86.66 108.48 17.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.15 . . . . 1.86 109.282 170.864 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -104.77 156.56 17.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 1.89 110.375 -176.812 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 43.2 mt -94.5 118.78 41.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 2.09 109.334 179.599 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -67.05 -58.88 4.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 1.13 109.339 177.085 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 -178.35 158.08 1.1 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.471 1.107 . . . . 3.02 109.28 176.543 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -142.58 178.78 7.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 2.29 108.335 177.514 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 137.24 76.28 0.07 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 3.01 110.993 167.051 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.8 tt0 72.42 144.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 0.785 . . . . 3.26 110.271 155.852 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 9.1 mt -111.96 113.77 26.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.583 1.177 . . . . 1.64 109.311 169.147 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 6.37 110.271 -179.416 . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 15.8 m120 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.297 -0.631 . . . . 3.43 109.297 . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 148.97 35.93 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.421 1.748 . . . . 1.72 110.983 174.907 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.3 m -127.5 129.61 47.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 1.1 110.358 179.522 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.5 m -103.17 156.23 5.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.76 109.293 -177.679 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 13.8 t80 -116.14 148.95 39.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 3.47 111.021 -168.126 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 47.5 m-85 -156.45 153.63 29.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 3.12 111.0 176.533 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.524 ' C ' HD12 ' A' ' 10' ' ' ILE . 11.3 t70 -138.94 135.43 34.38 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.509 1.131 . . . . 2.26 109.271 177.426 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.558 HD12 ' N ' ' A' ' 10' ' ' ILE . 1.9 mp -103.67 143.22 15.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.155 . . . . 0.99 109.294 -178.345 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -128.81 122.49 30.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.567 1.167 . . . . 0.88 109.254 176.606 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.466 ' CG2' HD23 ' A' ' 17' ' ' LEU . 53.5 t -103.34 97.37 5.51 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.575 1.172 . . . . 1.3 109.323 178.334 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 51.64 84.19 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 2.5 109.286 178.821 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 48.13 39.72 20.13 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.487 1.117 . . . . 1.47 110.944 173.538 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -151.26 121.71 3.69 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.476 0.751 . . . . 2.7 110.313 176.62 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 116.26 4.53 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.445 1.761 . . . . 1.19 110.986 179.673 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.466 HD23 ' CG2' ' A' ' 12' ' ' VAL . 0.2 OUTLIER -68.59 -44.29 74.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 2.2 109.289 -178.769 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 145.39 -161.4 28.18 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.533 1.146 . . . . 1.19 111.01 177.468 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.448 ' NH2' ' OG ' ' A' ' 21' ' ' SER . 3.1 ttt-85 -84.88 142.51 29.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.53 0.783 . . . . 9.82 110.297 -170.344 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 76.1 t -137.5 141.57 39.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 2.53 109.292 166.443 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.448 ' OG ' ' NH2' ' A' ' 19' ' ' ARG . 86.7 p -148.03 150.05 33.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.488 1.118 . . . . 1.77 110.059 179.125 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 16.5 m-85 -130.44 133.19 46.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.17 . . . . 2.17 110.948 177.91 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -93.19 128.07 39.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 4.38 110.233 177.942 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 45.8 mt -101.09 157.11 17.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 2.15 109.332 -171.953 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 16.3 m-85 -105.74 65.48 0.71 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 2.67 111.035 175.775 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -60.33 -29.85 69.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.95 109.308 -177.575 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.3 t70 -61.94 -41.79 98.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.467 1.104 . . . . 2.03 109.334 -178.114 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -87.24 -42.58 12.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 3.68 109.319 -174.104 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -136.37 92.25 15.7 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.118 . . . . 0.99 109.264 -175.627 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -172.94 1.4 Allowed 'Trans proline' 0 C--N 1.361 1.224 0 O-C-N 124.468 1.773 . . . . 3.4 110.937 164.368 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 7.0 ttmt 73.44 -67.32 0.27 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 4.86 109.309 177.7 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 87.5 m -66.69 -53.83 29.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 1.54 110.442 179.047 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.46 -37.85 79.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.095 . . . . 1.06 109.272 178.396 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -63.48 -47.19 82.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.15 . . . . 4.12 110.312 -178.632 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -56.22 -47.05 79.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 3.17 109.296 178.663 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -62.16 -42.91 99.72 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.466 1.104 . . . . 3.34 110.997 -177.731 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 3.6 tmm_? -63.56 -39.42 94.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 4.17 110.311 177.721 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -68.04 -36.13 79.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.99 109.271 -175.503 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.417 HD13 ' HE1' ' A' ' 48' ' ' TYR . 34.5 mt -70.52 -35.61 73.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 1.27 109.332 177.499 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 73.8 m -66.48 -48.8 68.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 2.56 110.043 -177.087 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 6.0 t -85.54 -17.73 35.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 2.36 110.404 -177.775 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 73.37 27.57 67.63 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.478 1.111 . . . . 2.42 110.96 170.376 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 43' ' ' GLU . . . . . 0.429 ' CG ' ' O ' ' A' ' 43' ' ' GLU . 11.2 pt-20 -78.13 108.91 11.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 0.752 . . . . 7.92 110.319 175.554 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.419 ' HB3' ' O ' ' A' ' 43' ' ' GLU . 10.4 ttpt 82.94 -48.71 0.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.08 . . . . 3.37 109.31 171.828 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 45' ' ' GLY . . . . . 0.658 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -107.73 34.39 5.68 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.449 1.093 . . . . 4.93 110.946 -168.73 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.658 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 38.5 p90 46.7 -174.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 0.755 . . . . 2.85 111.001 174.331 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -151.7 176.99 29.85 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.514 1.134 . . . . 2.62 110.96 -178.574 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 48' ' ' TYR . . . . . 0.417 ' HE1' HD13 ' A' ' 39' ' ' LEU . 18.4 m-85 -104.98 71.67 0.97 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 8.25 111.004 -174.75 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 10.0 ttmm -97.07 97.06 8.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 2.85 109.285 178.428 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 117.2 -5.03 17.96 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.508 1.13 . . . . 3.06 110.991 178.874 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 35.6 t -61.09 157.74 15.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 4.68 110.01 178.71 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 8.5 m -119.85 149.86 41.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.433 1.083 . . . . 3.77 108.288 -176.652 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 59.0 m-85 -78.81 114.86 18.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.584 1.177 . . . . 7.38 110.959 176.086 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 46.0 p-80 -83.44 -10.06 58.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.098 . . . . 3.56 109.612 -164.462 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 9.4 tpp180 -157.67 126.89 5.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 4.11 110.297 -179.42 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 19.3 mt -135.75 129.69 48.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.98 109.291 176.333 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.403 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 28.1 mt -127.54 125.56 23.86 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.582 1.176 . . . . 1.33 109.273 176.873 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 58' ' ' PRO . . . . . 0.403 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.4 Cg_endo -75.04 116.66 4.65 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.445 1.761 . . . . 0.85 110.964 179.757 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 87.98 42.59 5.93 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.542 1.152 . . . . 0.78 110.957 176.955 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -165.55 -64.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 0.767 . . . . 2.35 110.953 178.082 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.451 ' C ' ' SD ' ' A' ' 61' ' ' MET . 3.9 tmm? -155.28 144.6 21.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 1.52 110.928 -167.453 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 62' ' ' CYS . . . . . 0.564 ' O ' ' HB2' ' A' ' 63' ' ' GLN . 0.1 OUTLIER -149.76 98.17 2.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 1.99 108.234 -179.901 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 63' ' ' GLN . . . . . 0.564 ' HB2' ' O ' ' A' ' 62' ' ' CYS . 1.5 tp60 178.68 -154.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.461 1.1 . . . . 8.21 110.311 152.02 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 144.37 156.14 6.71 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.494 1.121 . . . . 2.39 111.016 -172.134 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -168.24 95.93 0.12 Allowed Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.953 -0.859 . . . . 2.54 110.953 -176.096 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 33.0 m-20 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.437 0.727 . . . . 5.34 109.308 172.647 . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 77' ' ' SER . . . . . 0.407 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 40.5 t . . . . . 0 N--CA 1.451 -0.378 0 N-CA-C 110.02 -0.363 . . . . 1.92 110.02 . . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 78' ' ' ILE . . . . . 0.407 ' N ' ' OG ' ' A' ' 77' ' ' SER . 0.2 OUTLIER -92.19 -29.53 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 2.93 109.248 -177.679 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 42.5 m-85 -95.11 -9.9 32.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 3.16 110.994 -179.591 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 169.1 -129.73 1.92 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.505 1.128 . . . . 2.99 111.018 179.638 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.3 tt0 -93.35 -43.63 8.69 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 0.77 . . . . 3.25 110.318 173.151 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.4 mttp -134.48 175.86 9.14 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 5.08 109.303 176.095 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 10.8 p90 -167.44 159.08 12.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 3.43 111.0 176.416 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -57.06 160.95 3.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 3.46 110.362 -172.277 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -83.49 -173.75 4.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 3.62 109.228 177.484 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 7.0 mm-40 -109.53 -79.33 0.58 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.557 1.161 . . . . 3.3 110.274 178.325 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.7 p30 178.57 170.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 2.11 109.277 -175.949 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 28.3 m-85 -109.92 42.22 1.56 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.085 . . . . 2.32 111.009 178.752 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 76.6 mt -62.75 -33.24 58.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 1.3 109.299 178.309 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.427 HD22 ' N ' ' A' ' 90' ' ' LEU . 3.1 mm? -84.38 176.22 8.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 2.52 109.294 -179.19 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 61.4 pttt -142.51 177.06 8.54 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.435 1.084 . . . . 5.16 109.283 176.554 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 92' ' ' HIS . . . . . 0.6 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 2.3 m80 -108.2 101.38 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 2.29 109.646 179.887 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 11.6 p -78.74 -39.86 35.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.85 110.366 -177.484 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 170.09 -145.88 9.51 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.493 1.121 . . . . 0.6 110.991 -176.985 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 164.16 33.88 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.51 1.795 . . . . 0.63 110.987 -179.866 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 72.72 32.0 61.96 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.482 1.114 . . . . 0.98 111.018 -179.049 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.0 mm -124.08 133.93 67.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.553 0.796 . . . . 1.13 109.306 -177.202 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -95.38 102.2 13.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 3.25 109.245 -170.36 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 67.3 m -114.66 166.94 11.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 2.5 110.0 -175.922 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -112.41 178.54 4.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 1.58 110.969 -179.521 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -139.38 139.98 37.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.75 109.26 173.121 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -148.33 145.35 28.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 3.5 109.294 -175.895 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -97.49 17.47 17.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 1.12 109.372 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 152.56 179.04 27.81 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.504 1.127 . . . . 1.39 110.99 179.733 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 136.69 20.76 Favored 'Trans proline' 0 C--N 1.362 1.24 0 O-C-N 124.513 1.796 . . . . 1.78 110.988 178.45 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 60.48 26.93 16.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.543 1.152 . . . . 5.22 109.327 178.541 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.1 m -118.48 -1.35 11.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 2.81 110.403 176.815 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 4.6 p-10 -76.35 145.92 39.14 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.532 1.145 . . . . 3.75 109.257 -177.314 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -135.24 -73.27 0.07 OUTLIER Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.457 1.098 . . . . 2.31 111.01 178.991 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 110' ' ' SER . . . . . 0.438 ' OG ' ' N ' ' A' ' 111' ' ' GLN . 98.9 p -142.91 -107.89 0.13 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 0.764 . . . . 3.47 109.963 175.192 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.715 ' O ' ' CG ' ' A' ' 112' ' ' PHE . 27.2 mm-40 68.23 -70.61 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 4.33 110.299 177.719 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 112' ' ' PHE . . . . . 0.715 ' CG ' ' O ' ' A' ' 111' ' ' GLN . 18.1 p90 44.51 176.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 3.35 111.012 -176.545 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.522 ' CG ' ' O ' ' A' ' 112' ' ' PHE . 11.4 m-85 173.53 119.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 5.45 110.979 -157.048 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 15.3 mt -94.29 104.93 16.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 1.26 109.293 -172.964 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 24.3 p -61.01 116.63 4.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 2.34 108.352 176.336 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -93.62 14.4 19.07 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.447 1.092 . . . . 1.48 110.438 178.803 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -162.14 171.47 17.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.77 109.306 178.695 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 50.4 tttp -68.72 124.55 23.96 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.453 1.096 . . . . 3.89 109.301 -178.711 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 2.0 p -126.53 97.12 4.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 1.05 110.393 -179.826 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -92.25 -16.65 25.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 4.51 110.38 -169.915 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 35.1 p90 -98.53 2.07 47.18 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.962 -1.125 . . . . 1.56 107.962 -174.549 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 44.5 mt -116.32 1.79 13.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.93 109.322 177.83 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 123' ' ' ASP . . . . . 0.417 ' HA ' ' ND1' ' A' ' 92' ' ' HIS . 12.9 t70 -59.19 -57.63 12.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 2.8 109.276 -171.083 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -93.63 64.65 1.82 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.57 1.169 . . . . 2.0 111.004 -171.596 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -175.02 -49.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 0.752 . . . . 6.44 109.28 -177.236 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -77.88 -21.62 51.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 3.73 109.583 -166.241 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 3.6 t 64.81 131.62 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.506 1.129 . . . . 0.9 109.269 178.045 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 128' ' ' VAL . . . . . 0.6 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 4.1 t -120.98 135.67 60.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.59 109.302 177.784 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 34.4 p90 -146.94 26.36 1.11 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 3.43 111.0 -173.519 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 171.16 -178.74 43.4 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.505 1.128 . . . . 0.83 111.0 177.119 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -153.86 161.74 41.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 0.762 . . . . 3.65 109.276 178.458 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 21.6 t -89.9 139.69 17.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.444 1.09 . . . . 0.73 109.337 -174.69 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 31.3 ttpt -135.72 98.61 3.96 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.478 1.111 . . . . 3.11 109.318 -179.32 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 25.6 mt-10 63.45 100.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 2.73 110.335 178.946 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 152.9 -22.47 0.8 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.49 1.119 . . . . 0.79 111.042 -172.353 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 72.0 mmm -47.83 -35.24 9.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.566 0.803 . . . . 2.67 110.979 178.54 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.7 t30 -62.27 -41.31 98.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 3.18 109.254 -178.773 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 28.7 mm -69.96 -35.85 66.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 1.49 109.263 -179.133 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 61.4 t -67.42 -37.88 79.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.419 1.074 . . . . 1.13 109.306 177.569 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 10.6 tp10 -68.45 -36.67 79.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.424 1.077 . . . . 3.81 110.272 -178.538 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.75 -45.36 89.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.092 . . . . 1.17 109.31 -175.924 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 10.6 ptt? -83.45 -14.78 51.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 1.65 110.977 -177.182 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -73.72 -40.02 63.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 2.41 110.266 176.691 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -76.99 -4.87 46.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 7.86 110.274 -174.601 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -99.28 2.9 45.94 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.427 1.079 . . . . 2.8 111.022 178.773 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -93.67 -155.17 31.65 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.445 1.091 . . . . 1.5 110.942 -179.841 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 96.2 p -142.72 -79.08 0.23 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 0.753 . . . . 4.08 109.999 -179.252 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 8.5 ptt85 -175.34 -56.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 7.07 110.255 170.43 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 4.9 p-10 -104.36 9.83 35.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 5.1 109.263 -174.321 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 150' ' ' GLY . . . . . 0.513 ' O ' ' CB ' ' A' ' 151' ' ' LYS . . . -116.53 -47.91 0.48 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.553 1.158 . . . . 2.85 110.994 -164.564 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 151' ' ' LYS . . . . . 0.513 ' CB ' ' O ' ' A' ' 150' ' ' GLY . 0.0 OUTLIER 85.55 126.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.563 0.802 . . . . 4.18 109.336 -171.834 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 30.4 p 46.78 -166.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 2.77 110.399 173.821 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 71.9 p -155.51 22.56 0.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.17 . . . . 3.24 110.047 169.803 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 33.2 mttm -155.34 -97.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 4.4 109.298 -175.154 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 39.6 ttpt -164.02 87.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 4.82 109.31 -176.443 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 12.5 mt -108.96 116.06 51.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 1.69 109.35 -179.196 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 30.3 p -132.93 165.35 24.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 1.53 110.41 -177.244 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 86.6 mt -81.56 131.95 32.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.501 1.126 . . . . 1.43 109.269 176.242 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -83.3 -50.03 8.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.87 109.313 -176.484 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -157.7 168.84 26.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 3.8 109.348 -177.49 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 33.9 m -137.69 173.44 11.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.562 1.164 . . . . 1.77 108.246 -178.703 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 168.13 -166.42 39.46 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.541 1.151 . . . . 1.52 110.949 177.259 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 43.7 tt0 -137.58 128.48 27.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 0.762 . . . . 3.56 110.354 177.452 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 10.8 mt -90.31 61.77 5.16 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.621 1.2 . . . . 2.14 109.25 177.768 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 21.4 tt0 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.577 1.173 . . . . 6.23 110.311 -177.291 . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 30.8 m120 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.289 -0.634 . . . . 2.74 109.289 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 147.68 34.49 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.468 1.772 . . . . 1.48 110.978 177.62 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 37.5 m -118.78 148.72 42.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 1.11 110.447 -176.147 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.4 HG11 ' HG3' ' A' ' 37' ' ' ARG . 24.9 m -127.92 164.57 29.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 1.47 109.31 -179.511 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 40.2 p90 -128.52 150.58 50.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 2.25 111.004 -178.732 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -138.67 116.85 11.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.426 1.079 . . . . 3.48 110.988 -179.04 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -94.33 127.5 40.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 2.11 109.272 -178.494 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.483 HG21 ' SD ' ' A' ' 142' ' ' MET . 21.8 mm -109.41 143.44 19.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.58 109.295 -176.173 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -134.82 120.66 19.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.87 109.308 173.521 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 67.1 t -92.0 91.6 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 1.56 109.298 -179.364 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 51.13 88.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 3.87 109.35 -177.371 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.26 45.24 8.03 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.473 1.108 . . . . 1.76 111.038 177.127 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -153.74 97.92 2.67 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.502 0.766 . . . . 5.03 110.278 178.214 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 112.24 3.51 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.435 1.755 . . . . 1.28 110.956 -178.603 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -72.11 -45.87 58.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.432 1.082 . . . . 1.96 109.255 179.023 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 160.63 -174.35 37.29 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.558 1.161 . . . . 0.68 111.032 178.805 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -104.77 128.13 52.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 0.794 . . . . 5.01 110.287 -176.212 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 21.5 t -100.62 155.38 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.589 1.181 . . . . 2.11 109.296 -178.179 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 22.7 m -123.87 139.16 54.24 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.581 1.176 . . . . 1.52 110.048 176.089 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 -133.58 131.45 39.7 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 2.14 111.044 -178.456 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 33.3 mt-10 -91.19 152.41 20.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 2.08 110.25 175.676 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -139.76 106.69 5.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 2.72 109.326 -178.563 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 55.9 m-85 -69.21 82.02 0.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.58 1.175 . . . . 2.26 111.027 -174.745 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -84.55 50.69 1.94 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 2.09 109.296 177.744 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -113.14 -50.74 2.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 2.96 109.361 -179.584 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.7 ptpp? -115.26 -7.88 12.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.133 . . . . 3.26 109.32 -175.489 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.887 HG11 ' CE1' ' A' ' 129' ' ' PHE . 4.8 m -138.0 64.77 42.6 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 1.31 109.301 -178.705 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -40.71 0.81 Allowed 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.479 1.778 . . . . 2.46 111.041 -174.147 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 36.7 mmtm -56.04 -53.37 57.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 5.38 109.327 -174.917 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 32.9 m -69.31 -43.98 72.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 1.65 110.415 -177.525 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.81 -55.23 32.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.417 1.073 . . . . 0.79 109.303 -174.535 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.1 tt0 -66.56 -51.01 61.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 3.83 110.304 -175.161 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 9.5 t30 -46.69 -46.62 20.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 3.0 109.274 -178.195 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -80.43 -41.14 25.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.087 . . . . 7.81 110.986 -174.36 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 37' ' ' ARG . . . . . 0.4 ' HG3' HG11 ' A' ' 6' ' ' VAL . 34.5 ttm105 -58.0 -28.79 64.74 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.566 1.167 . . . . 6.08 110.245 -179.179 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -58.69 -27.89 65.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 1.27 109.216 -176.383 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.469 HD23 ' CE2' ' A' ' 46' ' ' PHE . 18.6 mt -56.2 -35.94 67.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.96 109.314 -177.082 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 22.8 t -70.08 -35.94 74.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 2.83 109.978 -177.33 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.591 HG23 ' O ' ' A' ' 41' ' ' THR . 7.9 t -113.97 42.01 2.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 2.45 110.347 -176.03 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -79.78 58.63 4.5 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.475 1.11 . . . . 3.37 111.06 -172.937 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 62.8 mm-40 -92.99 80.17 4.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 0.739 . . . . 8.38 110.266 168.914 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 15.6 ptmt -167.06 -41.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 4.69 109.295 -169.011 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 173.75 -40.05 0.14 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.647 1.217 . . . . 4.13 111.001 178.77 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.582 ' CD1' ' C ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -112.56 -164.89 0.95 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 0.764 . . . . 5.29 111.003 -178.003 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.573 ' N ' ' CG ' ' A' ' 46' ' ' PHE . . . 119.9 145.54 7.51 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.535 1.147 . . . . 2.83 110.979 -178.5 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 12.1 m-85 -51.77 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 0.742 . . . . 6.52 110.998 -179.209 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 2.7 ttmt 43.06 76.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 5.27 109.286 179.902 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.438 ' O ' ' C ' ' A' ' 51' ' ' SER . . . 116.24 -44.55 1.44 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.467 1.105 . . . . 4.04 111.032 -178.277 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 51' ' ' SER . . . . . 0.438 ' C ' ' O ' ' A' ' 50' ' ' GLY . 38.1 t 34.65 -143.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.765 . . . . 5.02 110.038 -176.019 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 52' ' ' CYS . . . . . 0.449 ' O ' ' HB2' ' A' ' 53' ' ' PHE . 3.8 p 168.86 -34.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 4.6 108.358 177.819 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.449 ' HB2' ' O ' ' A' ' 52' ' ' CYS . 5.9 m-85 67.26 161.02 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.542 1.151 . . . . 7.5 111.004 -176.551 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 2.4 m170 -90.78 -66.25 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 3.08 109.646 -167.063 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.54 151.45 35.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 4.66 110.296 -173.781 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 28.9 mt -129.24 147.97 33.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 1.11 109.332 -178.766 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.43 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 3.7 mt -133.78 140.06 35.42 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 1.36 109.284 172.732 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 58' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -75.04 106.96 2.37 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.528 1.804 . . . . 1.09 110.956 -179.906 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 90.26 46.44 4.11 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.522 1.139 . . . . 1.04 111.004 174.12 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 60' ' ' PHE . . . . . 0.41 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.5 t80 -152.3 -65.91 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 0.789 . . . . 2.2 110.994 173.927 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.41 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.93 168.77 6.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 1.65 111.009 -172.909 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 94.5 m -123.45 101.94 7.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 1.81 108.284 171.578 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 54.1 tp60 -88.69 123.38 33.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.424 1.078 . . . . 5.59 110.296 -175.061 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -159.2 158.66 29.71 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.483 1.114 . . . . 3.28 111.015 179.663 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 138.61 82.47 0.09 OUTLIER Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.95 -0.86 . . . . 3.42 110.95 176.308 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 28.5 t0 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.493 0.76 . . . . 5.41 109.298 178.754 . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 77' ' ' SER . . . . . 0.591 ' OG ' HG23 ' A' ' 78' ' ' ILE . 37.8 t . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.019 -0.363 . . . . 5.28 110.019 . . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 78' ' ' ILE . . . . . 0.591 HG23 ' OG ' ' A' ' 77' ' ' SER . 1.2 pt -90.12 -9.63 10.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 2.55 109.297 -169.505 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 12.8 m-85 -124.66 16.77 8.79 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 3.97 110.983 -168.519 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 128.7 -133.17 7.53 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.548 1.155 . . . . 3.08 111.007 167.18 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 81' ' ' GLU . . . . . 0.406 ' O ' ' CG ' ' A' ' 81' ' ' GLU . 26.0 tt0 -128.1 0.86 5.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 0.768 . . . . 4.57 110.291 -175.088 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.14 166.12 1.52 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 4.39 109.326 176.831 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -172.03 175.51 3.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 2.42 111.06 177.626 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -71.04 169.31 15.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 1.182 . . . . 3.08 110.349 -177.465 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -101.28 163.63 12.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 2.96 109.306 177.589 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 22.4 mt-10 -92.19 -45.44 8.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.425 1.078 . . . . 3.9 110.307 -173.645 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 6.0 p30 172.09 178.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 2.19 109.296 -175.255 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 70.4 m-85 -128.55 45.27 2.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 2.07 110.951 175.067 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 49.4 mt -67.85 -30.08 47.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 1.08 109.294 -176.302 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.414 HD22 ' H ' ' A' ' 90' ' ' LEU . 1.7 mm? -80.59 176.95 9.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 2.9 109.33 -176.621 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 15.0 mtpp -141.73 -178.63 5.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 3.19 109.337 -178.297 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 1.4 m80 -111.11 94.17 4.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.378 1.049 . . . . 2.4 109.596 177.776 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -66.79 -44.5 81.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.82 110.385 -177.162 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 165.64 -133.04 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.599 1.187 . . . . 0.56 111.038 -179.103 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 128.6 11.61 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.549 1.815 . . . . 0.7 111.03 179.607 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 102.35 36.65 3.52 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.12 . . . . 0.85 111.015 173.779 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.1 tp -121.75 132.0 71.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.573 0.807 . . . . 1.93 109.264 176.044 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.2 tt -92.09 100.14 12.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 2.16 109.251 -179.679 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 30.0 t -105.47 168.76 8.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 2.0 109.99 -176.482 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 91.0 mmm -105.1 140.41 38.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 2.09 111.008 -179.3 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 101' ' ' ALA . . . . . 0.657 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -94.63 -140.82 0.24 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 2.23 109.286 -177.583 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 102' ' ' ASN . . . . . 0.657 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 8.6 t-20 104.3 163.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 5.97 109.29 167.929 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -124.23 22.49 8.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 2.43 109.309 -165.704 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . -177.72 170.8 43.3 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.498 1.124 . . . . 1.55 111.004 178.212 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 142.21 27.53 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.563 1.823 . . . . 1.73 111.0 176.976 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 26.5 m-20 51.09 37.52 18.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 3.21 109.348 172.834 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 107' ' ' THR . . . . . 0.441 ' O ' HG22 ' A' ' 107' ' ' THR . 1.9 m -127.17 1.13 6.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 2.6 110.374 -173.87 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 108' ' ' ASN . . . . . 0.434 ' HA ' ' ND2' ' A' ' 102' ' ' ASN . 35.9 t-20 -86.45 141.9 28.79 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.535 1.147 . . . . 4.84 109.293 -172.697 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 109' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 110' ' ' SER . . . -164.48 114.55 0.6 Allowed Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.502 1.127 . . . . 3.52 110.977 172.554 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 110' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 109' ' ' GLY . 1.5 t 81.21 -54.28 0.29 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 3.46 109.944 176.702 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -53.24 99.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 4.73 110.299 -177.867 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 16.0 p90 -100.02 175.74 5.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 4.18 111.034 177.454 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.471 ' CD1' ' C ' ' A' ' 113' ' ' PHE . 0.3 OUTLIER -153.52 101.62 2.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.425 1.078 . . . . 6.15 111.029 -177.397 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 17.0 mt -90.06 141.01 14.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 1.5 109.351 179.931 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 115' ' ' CYS . . . . . 0.427 ' SG ' ' CZ ' ' A' ' 113' ' ' PHE . 35.0 m -98.28 135.97 39.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.29 108.304 179.557 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 74.6 p -116.19 15.47 15.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 2.12 110.427 175.368 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.33 173.64 3.49 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.129 . . . . 1.2 109.264 -174.545 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 7.9 tptp -61.68 114.01 3.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.13 . . . . 3.56 109.315 -177.375 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.2 p -133.33 54.93 1.92 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 1.52 110.399 179.754 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 7.4 pt-20 -89.99 6.49 41.97 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 3.81 110.241 -172.088 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 8.5 p90 -87.21 -12.23 47.43 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.53 1.144 . . . . 1.83 107.968 173.058 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 70.5 mt -98.27 -7.04 29.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.21 109.292 176.21 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 10.8 t70 -67.22 129.24 39.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 3.05 109.297 -177.273 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 93.69 -14.33 65.53 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.513 1.133 . . . . 1.84 111.004 178.316 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.56 -0.51 18.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 0.763 . . . . 7.13 109.327 -179.305 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 81.3 m-70 -146.35 159.0 43.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 2.62 109.663 -176.635 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 127' ' ' VAL . . . . . 0.529 HG11 ' CE2' ' A' ' 129' ' ' PHE . 5.8 t -96.67 153.78 3.69 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.552 0 O-C-N 124.503 1.127 . . . . 1.06 109.334 -176.836 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 22.1 t -137.28 92.72 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.71 109.308 175.949 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.887 ' CE1' HG11 ' A' ' 29' ' ' VAL . 20.1 m-30 -114.02 46.3 1.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 7.93 110.994 174.221 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -175.1 171.25 44.42 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.54 1.15 . . . . 1.01 110.953 175.912 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 28.7 tttm -156.92 150.64 24.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.602 0.825 . . . . 2.78 109.263 -177.493 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 34.2 t -90.71 142.04 13.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.155 . . . . 1.1 109.307 178.813 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 59.9 tttp -138.87 88.52 2.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 4.23 109.327 178.587 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 68.71 151.11 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 2.8 110.309 -179.89 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 89.83 4.36 72.63 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.478 1.111 . . . . 1.07 111.027 -179.903 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 26.8 ptm -71.28 -17.82 62.45 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.517 0.775 . . . . 1.73 111.029 -179.385 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.1 p-10 -72.47 -22.92 60.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 3.37 109.323 -179.137 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.8 mp -75.51 -34.86 30.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 1.13 109.32 173.919 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 92.7 t -69.3 -36.37 72.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 1.46 109.255 176.163 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -71.07 -32.56 69.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 3.56 110.297 178.553 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -57.79 -45.29 86.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 1.23 109.341 175.448 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 142' ' ' MET . . . . . 0.483 ' SD ' HG21 ' A' ' 10' ' ' ILE . 57.1 mtp -58.48 -43.03 88.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.158 . . . . 1.62 110.934 177.521 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -58.58 -44.72 89.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 2.73 110.339 177.028 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.77 -38.22 69.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 6.26 110.326 -176.439 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 32.1 m-85 -82.83 -18.9 38.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 2.88 111.04 -178.611 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -66.76 171.33 30.72 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.529 1.143 . . . . 1.41 111.035 -177.474 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 98.6 p -126.42 162.22 26.08 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.492 0.76 . . . . 3.85 109.999 179.624 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 49.6 ptt85 -66.86 -21.25 66.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 7.44 110.247 -172.435 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -107.87 -56.19 2.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.57 1.169 . . . . 4.25 109.274 -171.049 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . -150.27 74.9 0.26 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.517 1.135 . . . . 3.47 111.016 -163.174 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 1.2 ptpp? 61.81 -179.52 0.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 0.742 . . . . 4.17 109.4 156.211 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 152' ' ' THR . . . . . 0.601 HG21 HD11 ' A' ' 156' ' ' ILE . 18.4 p -65.72 168.65 7.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.474 1.109 . . . . 2.44 110.391 -174.698 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 28.3 m -93.99 39.25 1.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.636 1.21 . . . . 3.79 109.909 177.56 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.15 -103.7 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 4.12 109.354 177.405 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 2.8 ttpp -167.85 165.5 13.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.132 . . . . 6.27 109.322 176.129 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 156' ' ' ILE . . . . . 0.601 HD11 HG21 ' A' ' 152' ' ' THR . 9.0 mm -122.73 140.67 45.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 2.04 109.317 174.949 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 16.5 p -144.46 134.51 24.04 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.43 1.081 . . . . 1.53 110.432 176.6 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 158' ' ' ILE . . . . . 0.433 HD12 ' CB ' ' A' ' 51' ' ' SER . 28.1 mt -72.38 142.35 15.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 1.8 109.296 169.23 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -90.55 -51.74 5.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 1.35 109.326 176.953 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 6.0 p-10 -170.06 159.69 7.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 3.81 109.333 179.162 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 64.1 m -141.88 165.3 27.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 2.22 108.318 -179.473 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 177.61 -167.97 39.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.458 1.099 . . . . 1.33 111.018 178.031 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 33.0 tt0 -116.48 138.02 51.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 0.748 . . . . 3.08 110.291 -177.252 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 33.8 mt -79.43 73.58 6.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 2.27 109.286 179.043 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 5.05 110.27 -179.472 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 25.3 ttm . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.483 0.182 . . . . 9.33 110.992 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 18.8 t 53.46 69.55 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 4.64 109.321 179.685 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 62.9 m-80 -71.02 136.3 84.95 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 2.51 109.311 -179.768 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 166.77 28.51 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.451 1.764 . . . . 1.46 110.996 176.347 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.9 m -129.04 147.81 50.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 1.7 110.405 178.277 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 9.6 t -140.35 155.28 23.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 2.42 109.309 -175.675 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 11.9 p90 -162.33 169.89 19.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 2.87 111.039 177.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.559 ' CE1' HD11 ' A' ' 10' ' ' ILE . 49.5 p90 -160.6 156.72 26.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 4.78 110.984 171.419 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.429 ' C ' HD12 ' A' ' 10' ' ' ILE . 23.6 t70 -101.21 146.39 27.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 2.51 109.276 -171.538 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.571 HD12 ' N ' ' A' ' 10' ' ' ILE . 3.4 mp -110.01 136.85 44.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 1.18 109.297 -179.402 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.722 ' HB2' ' HB2' ' A' ' 159' ' ' ALA . . . -118.04 122.13 42.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 1.02 109.252 -179.178 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 77.8 t -93.87 94.04 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.6 109.251 174.073 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 49.92 83.7 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 2.85 109.302 179.398 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 49.42 42.13 33.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.475 1.109 . . . . 1.48 111.018 174.439 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -156.73 125.66 3.03 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.506 0.768 . . . . 2.97 110.308 176.917 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 116.52 4.6 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.454 1.765 . . . . 1.02 111.008 -178.747 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 44.0 tp -80.07 -45.38 18.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 1.9 109.342 -179.634 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 162.03 176.43 34.1 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.484 1.115 . . . . 0.84 110.982 -179.137 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -102.4 146.94 27.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 4.79 110.316 -177.255 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 31.6 t -127.15 125.18 65.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 2.37 109.311 174.018 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 87.5 p -114.9 164.56 13.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 1.75 110.008 -176.495 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 20.6 m-85 -147.42 141.82 26.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 2.12 110.955 -177.117 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -106.08 125.88 51.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 3.8 110.28 175.239 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 25.9 mt -99.23 148.5 24.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.551 1.157 . . . . 2.24 109.3 -174.265 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.0 m-85 -95.24 61.84 2.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 2.12 110.989 177.884 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.71 -23.25 66.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 1.13 109.328 179.41 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.0 t70 -58.25 -39.27 78.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 2.21 109.314 177.77 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.9 mptp? -91.17 -34.97 14.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 3.61 109.309 -174.399 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.1 m -136.07 71.01 62.72 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 1.44 109.296 -176.032 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 62.03 5.74 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.507 1.793 . . . . 3.62 110.998 177.809 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp -161.87 -53.96 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 4.57 109.325 -177.787 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.544 ' HG1' ' HZ ' ' A' ' 83' ' ' PHE . 30.2 m -87.07 -14.12 42.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.427 1.079 . . . . 1.47 110.411 -173.805 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -69.07 -35.68 76.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.91 109.277 174.47 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -64.58 -38.38 90.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 3.06 110.28 -178.362 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 10.8 t-20 -52.38 -47.92 65.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 3.79 109.256 178.272 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' PHE . . . . . 0.458 ' CE2' ' CZ ' ' A' ' 112' ' ' PHE . 20.1 t80 -65.09 -43.24 92.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.107 . . . . 3.63 110.989 178.811 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.97 -41.0 77.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 5.02 110.286 -177.537 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -75.72 -26.25 57.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 1.75 109.328 -173.715 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.414 ' HA ' HD22 ' A' ' 39' ' ' LEU . 0.1 OUTLIER -77.51 -13.88 59.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 2.44 109.276 -171.693 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 36.1 t -74.48 -70.02 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 3.0 109.966 174.948 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 t -50.62 -29.77 11.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 4.39 110.439 175.07 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' GLY . . . . . 0.439 ' HA2' ' O ' ' A' ' 46' ' ' PHE . . . 63.09 37.77 95.47 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.49 1.119 . . . . 4.62 110.987 168.294 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -82.86 -169.17 2.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 0.779 . . . . 7.9 110.322 161.758 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.4 mtpp 69.14 9.19 7.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 4.91 109.278 177.378 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 88.91 32.01 11.52 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.142 . . . . 5.94 110.984 169.557 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.439 ' O ' ' HA2' ' A' ' 42' ' ' GLY . 1.9 p90 179.75 171.54 1.05 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 0.768 . . . . 4.29 110.992 173.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 155.0 -165.41 32.18 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.508 1.13 . . . . 4.03 110.976 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.502 ' CZ ' ' CZ ' ' A' ' 112' ' ' PHE . 1.0 OUTLIER -92.82 -2.62 55.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 0.755 . . . . 7.78 110.975 -175.001 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 49' ' ' LYS . . . . . 0.46 ' NZ ' ' OD1' ' A' ' 160' ' ' ASP . 0.3 OUTLIER -83.79 55.53 3.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 2.88 109.309 179.772 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -114.53 -0.24 23.36 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 2.67 111.017 174.553 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.4 p 44.62 73.1 0.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 0.789 . . . . 5.99 110.017 179.401 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 35.7 t -171.7 151.06 2.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 4.04 108.279 179.339 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -126.04 150.07 48.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 6.93 110.974 173.433 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 7.0 m170 -79.13 -66.39 0.87 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 3.45 109.554 179.162 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 18.7 ptt180 -166.72 156.39 11.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 4.91 110.256 -175.43 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 44.9 mt -136.04 116.06 17.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 1.37 109.327 179.036 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.405 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 58.3 mt -104.22 128.27 27.45 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.83 109.308 175.939 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' PRO . . . . . 0.405 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -74.99 109.99 3.03 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.451 1.764 . . . . 0.95 111.019 -178.205 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 93.05 46.27 3.38 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.55 1.156 . . . . 0.73 111.041 176.614 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.489 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 2.5 t80 -156.9 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 0.758 . . . . 2.07 110.991 174.828 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.489 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -157.88 166.19 33.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 1.54 110.999 -174.233 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 44.4 t -154.17 130.31 10.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 2.24 108.31 -179.103 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.562 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 8.9 tp60 -172.22 -145.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 7.3 110.319 171.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 130.81 160.1 9.84 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.45 1.094 . . . . 2.96 110.947 -177.673 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 111.44 -166.75 12.29 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.008 -0.837 . . . . 2.8 111.008 177.863 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 7.6 t0 67.17 -162.6 0.23 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 0.767 . . . . 7.38 109.302 175.52 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.61 ' HA ' ' N ' ' A' ' 75' ' ' GLY . 17.8 m-85 60.44 -100.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 10.46 111.006 172.802 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.763 ' O ' HG23 ' A' ' 68' ' ' THR . 5.0 t 38.97 86.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 5.27 110.399 173.257 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.413 ' HB3' ' CD2' ' A' ' 70' ' ' HIS . 0.0 OUTLIER -178.94 -43.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 11.77 110.295 171.2 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.674 ' CE1' ' HA2' ' A' ' 74' ' ' GLY . 0.0 OUTLIER -107.94 91.44 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 10.39 109.619 179.661 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.406 ' C ' ' O ' ' A' ' 70' ' ' HIS . 3.3 p30 40.11 53.01 2.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.43 1.081 . . . . 6.07 109.271 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 73.87 27.93 65.87 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.552 1.158 . . . . 6.26 111.016 173.912 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.435 ' O ' ' ND1' ' A' ' 70' ' ' HIS . 18.1 m -146.83 36.73 0.95 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 0.766 . . . . 5.03 110.421 178.677 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' GLY . . . . . 0.674 ' HA2' ' CE1' ' A' ' 70' ' ' HIS . . . -60.26 -128.83 0.01 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.523 1.139 . . . . 2.92 111.0 -177.572 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' GLY . . . . . 0.61 ' N ' ' HA ' ' A' ' 67' ' ' PHE . . . 101.29 109.17 3.19 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.997 -0.841 . . . . 2.94 110.997 171.119 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.06 157.99 43.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 0.783 . . . . 5.16 109.295 157.729 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -106.56 170.95 7.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 2.41 110.054 -177.425 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 5.4 pt -77.04 -7.41 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 2.38 109.314 -177.265 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 43.6 m-85 -113.3 10.28 18.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.15 . . . . 2.91 110.996 177.027 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 121.06 177.31 15.61 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.475 1.109 . . . . 2.96 111.01 -176.621 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.3 pt-20 -74.97 -5.15 42.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 0.761 . . . . 4.06 110.293 -178.407 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.69 170.62 15.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 6.68 109.317 169.211 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' PHE . . . . . 0.544 ' HZ ' ' HG1' ' A' ' 32' ' ' THR . 1.6 t80 -166.22 141.13 4.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 3.58 110.986 -175.748 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 27.6 mt-10 -66.17 173.96 2.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 3.88 110.296 -175.53 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -98.31 -178.05 3.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 3.48 109.299 177.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -117.44 -66.78 1.05 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 4.29 110.282 -178.068 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 10.9 p30 -177.65 -177.14 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 2.7 109.304 -174.916 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 67.2 m-85 -136.16 43.97 2.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 1.91 111.025 175.381 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 40.2 mt -61.49 -37.6 78.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 1.4 109.289 175.384 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -82.87 162.42 21.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 2.44 109.298 178.722 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -136.84 -178.1 5.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 5.37 109.344 -176.216 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 10.4 m-70 -105.74 99.0 8.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 2.32 109.635 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 17.1 p -77.36 -21.43 53.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 1.14 110.412 -176.242 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.18 -136.34 5.63 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.496 1.122 . . . . 0.81 111.001 179.68 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.46 38.13 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.478 1.778 . . . . 0.87 111.005 -179.06 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.84 18.98 55.33 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.465 1.103 . . . . 0.89 111.017 178.661 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.5 mm -100.25 123.07 52.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.463 0.743 . . . . 1.39 109.282 -179.875 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 17.2 tp -93.66 111.84 23.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.561 1.163 . . . . 2.09 109.245 179.288 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 6.1 p -125.38 152.43 44.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 1.54 110.013 -174.533 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 81.0 mtp -82.57 172.39 13.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 2.22 110.973 179.063 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -124.51 145.06 49.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 1.82 109.283 172.434 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 1.7 p-10 -143.68 158.56 43.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.093 . . . . 3.3 109.273 -172.403 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -127.46 24.37 6.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 1.48 109.315 -177.484 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 154.5 -179.01 30.96 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.5 1.125 . . . . 1.12 110.955 178.377 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 138.15 22.61 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.439 1.758 . . . . 1.63 110.965 179.524 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 17.0 m-80 56.06 28.87 13.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 3.94 109.305 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 92.8 m -130.37 78.61 1.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 3.02 110.423 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 34.0 m-80 -113.59 93.23 4.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 3.95 109.326 177.543 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -53.55 -69.82 1.11 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.535 1.147 . . . . 2.65 110.963 -176.82 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 1.7 m 176.6 -44.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 3.46 110.001 -177.914 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 8.6 tp-100 -51.16 136.49 23.92 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 6.23 110.305 -174.449 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 112' ' ' PHE . . . . . 0.547 ' O ' ' CD1' ' A' ' 113' ' ' PHE . 28.8 p90 -121.3 -168.44 1.68 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 3.14 111.011 173.919 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.562 ' HA ' ' HB2' ' A' ' 63' ' ' GLN . 7.9 m-85 -159.04 158.95 34.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 5.5 111.033 174.769 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 5.2 mt -92.1 134.51 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 1.29 109.259 170.753 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 80.9 m -95.65 116.72 29.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 1.57 108.316 173.146 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 3.2 m -101.47 20.95 15.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 1.31 110.39 -179.425 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -168.09 177.83 5.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.85 109.273 178.438 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 6.4 ttmm -79.03 89.69 4.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 3.71 109.248 179.294 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 64.5 p -83.69 80.16 9.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 1.17 110.377 175.411 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -76.56 -15.47 59.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 3.94 110.3 -168.716 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 39.1 p90 -94.91 -7.42 40.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 1.15 108.005 -173.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.1 mt -98.9 -22.47 15.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 1.03 109.323 177.371 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 20.0 t0 -61.2 129.07 39.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 2.55 109.341 179.281 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 98.69 -16.89 59.1 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.514 1.134 . . . . 2.32 110.982 179.714 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 31.6 mtpt -104.5 -48.99 3.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 5.14 109.308 179.587 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.402 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 4.2 m-70 -88.66 152.37 21.86 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.478 1.111 . . . . 2.23 109.572 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 78.3 t -94.46 125.62 47.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 1.3 109.276 178.5 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 84.8 t -97.94 120.81 47.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 1.15 109.264 174.586 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 34.7 p90 -136.0 14.53 3.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 3.51 111.036 -170.259 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 175.97 175.3 43.24 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.501 1.125 . . . . 1.27 111.027 -179.284 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 2.8 mtpm? -139.72 164.29 30.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 0.767 . . . . 4.18 109.282 177.832 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 16.4 t -90.0 99.52 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 1.3 109.326 176.173 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 10.9 tmtt? -66.44 -55.47 15.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 5.05 109.288 179.905 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 40.8 tt0 -142.99 136.88 28.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 3.61 110.284 -178.545 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 131.76 -12.21 5.39 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.498 1.124 . . . . 0.9 111.046 -179.543 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 84.1 mmm -51.48 -32.0 25.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 2.3 111.052 178.473 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.9 t30 -64.18 -40.7 96.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 3.33 109.318 179.746 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 24.1 mm -71.29 -37.47 65.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 1.12 109.268 -179.218 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 50.6 t -62.85 -44.06 99.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 1.1 109.295 178.27 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 10.8 tm-20 -61.6 -45.75 92.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 3.91 110.319 178.47 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.66 -35.96 73.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 1.45 109.317 178.762 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 7.9 ttm -69.53 -45.77 68.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.088 . . . . 2.15 110.988 179.717 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 26.9 mt-10 -65.5 -32.33 73.88 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 2.66 110.302 -177.289 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 16.6 mmm-85 -57.53 -27.43 62.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 5.45 110.259 -178.666 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 35.1 m-85 -109.8 29.36 7.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 4.15 111.008 -179.793 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.83 -179.7 22.71 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.473 1.108 . . . . 1.81 111.011 177.753 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 65.3 m -163.88 160.49 22.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 0.78 . . . . 2.76 110.005 -177.746 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 43.1 ptt85 -85.29 -4.29 59.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.138 . . . . 7.43 110.26 -174.8 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 42.2 p30 -80.94 -4.9 56.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 3.42 109.297 -179.132 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 83.81 32.68 23.5 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.541 1.151 . . . . 3.16 110.997 178.147 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -133.2 148.88 52.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 0.736 . . . . 5.01 109.31 172.587 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 152' ' ' THR . . . . . 0.558 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.3 OUTLIER -145.83 129.63 17.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 4.08 110.406 -173.895 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 153' ' ' SER . . . . . 0.558 ' C ' ' O ' ' A' ' 152' ' ' THR . 0.5 OUTLIER 27.59 61.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 6.67 109.979 174.485 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 7.4 mtpm? 68.88 -79.16 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 5.13 109.283 177.252 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 1.1 mtmm -162.03 90.74 0.77 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 6.99 109.272 -173.491 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 13.5 mt -83.11 136.84 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 1.89 109.322 178.469 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.4 p -136.54 154.46 50.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 1.78 110.388 179.649 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 4.5 mm -70.22 117.47 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 1.98 109.295 173.508 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 159' ' ' ALA . . . . . 0.722 ' HB2' ' HB2' ' A' ' 11' ' ' ALA . . . -72.37 -58.44 3.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.38 109.286 -179.312 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 160' ' ' ASP . . . . . 0.46 ' OD1' ' NZ ' ' A' ' 49' ' ' LYS . 51.6 m-20 -156.79 160.58 39.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.455 1.097 . . . . 3.23 109.317 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 61.6 m -109.25 161.14 15.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 2.17 108.303 -177.538 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 162' ' ' GLY . . . . . 0.425 ' O ' ' CB ' ' A' ' 163' ' ' GLN . . . -107.4 -99.08 2.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.524 1.14 . . . . 2.79 111.035 -169.483 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 163' ' ' GLN . . . . . 0.425 ' CB ' ' O ' ' A' ' 162' ' ' GLY . 0.1 OUTLIER 78.94 95.84 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 0.739 . . . . 4.77 110.326 -171.588 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 4.3 mt -94.72 88.21 5.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 2.45 109.299 179.823 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 7.3 110.293 -177.638 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.977 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.435 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.411 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.435 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.692 ' HA ' ' HN1' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.391 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.431 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.746 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 48.0 t -50.63 134.13 10.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 2.7 109.289 -173.462 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 3.58 109.275 -179.952 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.513 0.197 . . . . 10.92 110.959 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 15.2 m -69.09 -39.61 79.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 4.4 109.339 -179.588 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 -152.28 78.32 6.47 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 2.52 109.281 176.868 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 165.29 31.67 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.472 1.775 . . . . 1.26 111.032 -170.336 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -121.29 149.54 42.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 1.29 110.359 -178.256 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.0 m -131.19 171.02 18.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 1.23 109.233 178.686 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 23.1 p90 -139.3 154.65 47.96 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 2.5 111.086 179.073 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 81.4 m-85 -140.2 122.66 16.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 3.3 111.046 176.275 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 12.4 t70 -91.39 133.78 35.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 2.35 109.308 -175.453 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 31.6 mm -105.2 141.0 21.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 1.43 109.365 -176.33 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -133.55 110.78 10.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.088 . . . . 1.11 109.269 176.207 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.792 HG12 ' OD1' ' A' ' 13' ' ' ASP . 44.2 t -97.19 99.22 8.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.484 1.115 . . . . 1.19 109.304 179.406 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ASP . . . . . 0.792 ' OD1' HG12 ' A' ' 12' ' ' VAL . 3.0 p-10 40.89 84.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 3.79 109.277 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 49.99 35.25 25.09 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.445 1.091 . . . . 1.5 111.043 172.419 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.9 tm-20 -149.95 117.08 3.57 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 3.5 110.263 177.349 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 104.76 1.96 Allowed 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.47 1.774 . . . . 1.18 110.977 178.791 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 62.2 tp -73.42 -43.17 61.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 1.72 109.323 -176.784 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 167.13 -169.35 40.9 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.495 1.122 . . . . 1.06 110.945 179.551 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 35.0 ttm180 -130.32 135.12 47.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 4.73 110.295 -177.942 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.6 t -105.49 146.87 11.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 2.15 109.297 -176.875 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 5.0 p -124.93 151.63 45.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 1.81 109.981 179.521 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.593 ' CD2' HD13 ' A' ' 98' ' ' LEU . 93.1 m-85 -143.74 163.9 32.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 2.0 110.974 179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.5 pt-20 -130.35 140.06 50.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 2.17 110.329 175.593 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 9.6 mp -109.2 128.41 55.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 2.54 109.295 -177.507 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 25.8 m-85 -85.16 73.93 10.55 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.464 1.103 . . . . 1.99 110.967 179.403 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.85 -12.95 60.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 0.97 109.294 -178.535 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.3 t70 -82.1 1.1 37.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 2.5 109.221 177.593 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.99 -53.0 2.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 4.0 109.242 174.303 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -135.42 83.16 38.3 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.516 1.135 . . . . 1.16 109.269 -176.584 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.12 -34.63 3.58 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.487 1.782 . . . . 2.14 110.955 178.23 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.02 -32.46 64.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 6.38 109.312 179.816 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -88.59 -45.23 10.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 1.32 110.381 -178.531 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -55.52 -41.07 72.63 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.92 109.307 -177.111 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.7 -37.49 70.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 3.1 110.223 -176.338 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.441 ' HA ' HD12 ' A' ' 78' ' ' ILE . 20.0 m-80 -87.78 45.09 1.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.602 1.189 . . . . 4.11 109.267 -176.24 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.8 m-85 -159.15 -50.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 5.74 110.981 178.097 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 3.3 ptt-85 -63.17 -22.44 66.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 5.78 110.335 175.4 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -74.28 -38.77 63.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 1.0 109.268 174.67 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 8.3 mt -68.92 -36.24 77.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 1.51 109.269 177.359 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 11.2 m -68.08 -46.55 70.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 2.84 110.024 -177.604 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 2.6 t -78.3 -18.48 55.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 2.51 110.38 -179.266 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 58.05 33.76 70.42 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.513 1.133 . . . . 2.82 111.045 171.825 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -65.39 -30.26 71.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 0.738 . . . . 6.19 110.302 177.645 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.9 tppt? -68.46 -30.74 69.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 4.19 109.274 179.14 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 134.79 -28.47 3.08 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.48 1.113 . . . . 4.49 111.016 177.877 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 46.9 p90 -131.77 -178.59 4.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 0.749 . . . . 2.87 110.992 -175.385 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 149.69 -131.58 3.7 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 3.39 111.075 179.715 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.524 ' O ' HG21 ' A' ' 158' ' ' ILE . 73.9 m-85 -79.17 68.97 5.27 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 0.782 . . . . 7.0 110.985 -177.635 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 15.6 ptmt -165.38 43.0 0.07 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 1.14 . . . . 3.71 109.339 169.307 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -66.62 -60.04 6.59 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.503 1.127 . . . . 3.05 110.972 -176.444 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -176.71 -73.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 0.763 . . . . 6.23 110.027 -177.53 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 49.5 t -147.27 147.67 30.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 4.68 108.289 -169.854 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 4.4 m-30 -59.46 148.32 33.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 7.19 110.934 174.665 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.06 -63.38 1.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 3.69 109.648 -179.155 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 13.3 tpp180 -123.34 129.56 51.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 4.11 110.333 -171.438 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 16.6 mt -133.58 76.07 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 1.41 109.233 176.443 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 38.2 mt -74.91 131.08 79.7 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.445 1.091 . . . . 1.02 109.33 174.74 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.03 119.36 5.61 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.556 1.819 . . . . 1.24 110.969 -178.692 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 86.17 49.03 4.37 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.504 1.127 . . . . 1.02 111.028 175.714 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -159.65 -68.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 0.743 . . . . 2.25 110.993 177.715 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -166.0 174.91 8.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.88 111.026 -172.128 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 32.4 m -140.44 102.51 4.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 1.94 108.315 179.415 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 64.4 tp60 -82.53 132.95 35.19 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.521 1.138 . . . . 4.86 110.272 177.935 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -75.41 -163.61 12.67 Favored Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.481 1.113 . . . . 3.3 111.034 -172.62 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -88.03 -27.97 24.57 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.991 -0.844 . . . . 3.86 110.991 -176.743 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 1.8 t0 65.8 -172.13 0.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 0.725 . . . . 5.57 109.328 174.493 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.403 ' O ' ' CB ' ' A' ' 68' ' ' THR . 12.4 t80 -115.72 95.05 4.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 5.36 110.969 178.565 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.403 ' CB ' ' O ' ' A' ' 67' ' ' PHE . 0.5 OUTLIER 79.85 -0.09 2.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.453 1.096 . . . . 3.69 110.365 172.508 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.469 ' HB2' ' C ' ' A' ' 74' ' ' GLY . 0.0 OUTLIER -92.37 63.42 4.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.396 1.06 . . . . 15.24 110.322 176.892 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 12.1 m-70 -94.84 -19.09 20.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 4.84 109.662 170.346 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 24.8 t30 -83.73 -35.65 24.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 5.51 109.338 176.63 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 128.5 -15.65 6.02 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.432 1.082 . . . . 4.06 111.01 178.857 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -99.63 -13.08 19.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 0.711 . . . . 3.94 110.404 -171.152 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 74' ' ' GLY . . . . . 0.469 ' C ' ' HB2' ' A' ' 69' ' ' ARG . . . -63.14 -170.85 1.46 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.452 1.095 . . . . 3.55 110.974 178.644 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 93.62 88.04 1.62 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 111.015 -0.834 . . . . 2.88 111.015 -179.357 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.435 ' NZ ' ' OE2' ' A' ' 81' ' ' GLU . 32.0 mttm -120.73 154.32 35.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.797 . . . . 5.14 109.271 -177.81 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 32.6 m -82.16 179.51 7.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 2.24 109.998 -179.579 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 78' ' ' ILE . . . . . 0.441 HD12 ' HA ' ' A' ' 35' ' ' ASN . 0.1 OUTLIER -104.68 1.02 10.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.506 1.129 . . . . 1.92 109.262 -177.169 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -107.57 -6.05 17.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 3.93 111.022 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 164.17 -69.05 0.21 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.593 1.183 . . . . 2.92 110.974 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 81' ' ' GLU . . . . . 0.435 ' OE2' ' NZ ' ' A' ' 76' ' ' LYS . 38.7 tt0 -163.59 -46.84 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 0.757 . . . . 4.04 110.329 -179.795 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -169.29 169.35 9.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 5.73 109.356 -179.036 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 32.2 p90 -152.98 166.48 32.26 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.607 1.192 . . . . 2.56 111.024 -178.556 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 47.1 mt-10 -55.11 163.61 1.04 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 5.45 110.321 -176.173 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -89.52 153.58 20.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 3.17 109.353 -178.47 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -87.62 -75.36 0.41 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 4.63 110.295 -175.233 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -178.4 170.75 1.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 3.11 109.236 179.619 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 38.0 m-85 -104.48 46.3 0.92 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.569 1.168 . . . . 2.16 111.026 178.736 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 64.4 mt -51.72 -51.3 27.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 1.15 109.359 178.621 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.9 mp -85.44 153.21 22.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 2.76 109.282 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 21.8 mtpp -116.87 -179.53 3.72 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.506 1.129 . . . . 3.62 109.233 -174.894 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 92' ' ' HIS . . . . . 0.432 ' CE1' HG23 ' A' ' 128' ' ' VAL . 0.5 OUTLIER -108.6 83.14 1.72 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.456 1.097 . . . . 2.34 109.575 178.383 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.5 p -60.09 -44.38 94.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 1.09 110.402 -174.512 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 178.46 -139.18 3.97 Favored Glycine 0 CA--C 1.532 1.108 0 O-C-N 124.508 1.13 . . . . 0.59 110.94 -177.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 135.51 19.21 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.537 1.809 . . . . 0.62 111.036 -179.366 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.44 52.63 1.97 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.456 1.097 . . . . 1.15 110.992 175.541 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -129.0 135.21 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.448 0.734 . . . . 1.38 109.28 174.365 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 98' ' ' LEU . . . . . 0.593 HD13 ' CD2' ' A' ' 22' ' ' PHE . 12.6 tp -84.49 85.94 7.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.095 . . . . 2.26 109.283 -178.604 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.7 t -103.77 143.57 32.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 1.6 110.028 -173.237 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 71.0 mtp -92.97 151.75 19.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 1.84 110.898 -176.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 101' ' ' ALA . . . . . 0.447 ' O ' ' HB2' ' A' ' 102' ' ' ASN . . . -81.0 -89.21 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 2.82 109.267 -178.248 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 102' ' ' ASN . . . . . 0.493 ' O ' HD13 ' B' ' 205' ' ' BMT . 7.5 m-20 81.33 113.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 4.25 109.28 170.049 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -85.18 58.42 5.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.446 1.091 . . . . 1.62 109.305 -176.339 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 103.74 -163.05 15.41 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.447 1.092 . . . . 1.25 110.983 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 140.39 25.3 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.465 1.771 . . . . 1.42 110.957 -178.768 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 40.2 t-20 62.0 42.08 10.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 4.09 109.344 172.621 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -128.98 15.53 6.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.386 1.054 . . . . 3.44 110.456 161.776 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 108' ' ' ASN . . . . . 0.485 ' C ' ' OD1' ' A' ' 108' ' ' ASN . 8.4 t-20 -80.26 108.72 14.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 4.53 109.279 -177.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 157.86 66.34 0.01 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.486 1.116 . . . . 3.47 111.034 -179.448 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 58.5 p -165.83 -96.39 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.509 0.77 . . . . 4.33 110.055 177.148 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -122.22 159.7 26.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.165 . . . . 7.29 110.255 -164.605 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -114.04 166.82 11.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 3.99 111.008 167.428 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 52.8 p90 -115.34 -20.64 10.23 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 5.47 111.01 -179.262 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 114' ' ' ILE . . . . . 0.502 HG12 HD12 ' A' ' 98' ' ' LEU . 13.1 mt 64.34 112.62 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 1.51 109.295 176.102 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 24.0 p -82.44 127.65 33.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 2.32 108.291 174.397 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 11.6 m -115.89 35.55 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 1.5 110.396 178.823 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.89 170.98 3.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.75 109.287 176.818 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 10.6 tptp -65.11 95.59 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 3.18 109.276 179.83 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 22.8 p -134.61 82.81 1.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 1.8 110.32 179.627 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 8.3 pt-20 -106.43 19.01 21.15 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.477 1.111 . . . . 3.23 110.308 -171.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.8 p90 -87.15 -9.81 54.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.93 107.914 169.816 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 11.1 mt -96.73 -4.49 40.61 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 0.97 109.311 175.374 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 17.6 t70 -60.66 -57.37 13.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 2.05 109.283 -167.136 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -77.6 -13.15 83.81 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.492 1.12 . . . . 1.81 110.976 -170.199 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 5.3 mptp? -97.57 -36.42 10.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 0.753 . . . . 5.69 109.319 -173.43 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.503 ' CE1' ' HN3' ' B' ' 204' ' ' MVA . 58.6 m-70 -110.26 165.67 11.58 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.521 1.138 . . . . 2.2 109.596 -168.47 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 83.7 t -108.63 150.96 11.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 1.02 109.265 -174.158 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 128' ' ' VAL . . . . . 0.432 HG23 ' CE1' ' A' ' 92' ' ' HIS . 13.8 t -124.92 133.39 69.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.68 109.299 169.159 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 12.2 p90 -142.64 20.01 2.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.48 1.113 . . . . 3.55 111.04 -175.907 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -174.2 -173.81 40.54 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.533 1.146 . . . . 1.0 111.041 -178.54 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -153.69 156.47 37.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 0.769 . . . . 4.23 109.314 -178.311 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 12.7 t -85.4 91.95 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 1.03 109.318 178.002 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 11.3 ttmt -75.67 73.92 2.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.154 . . . . 4.62 109.272 178.637 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 71.15 150.85 0.1 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.144 . . . . 2.69 110.32 177.243 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 108.25 -5.92 34.03 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.452 1.095 . . . . 0.81 111.021 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 24.1 ptm -66.58 -14.85 62.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.423 0.719 . . . . 1.75 111.039 -177.734 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 14.7 t30 -62.09 -32.55 73.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 3.06 109.26 176.053 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 42.4 mm -73.93 -38.69 50.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.587 1.18 . . . . 1.15 109.281 178.622 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 50.5 t -61.3 -43.73 97.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.96 109.306 177.085 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -61.23 -44.62 96.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 3.32 110.333 177.529 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.9 -39.03 80.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.83 109.249 -178.699 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 60.5 mtm -69.55 -44.54 70.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.92 110.976 179.35 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -70.38 -37.38 74.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 2.54 110.276 -172.243 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 26.8 ptt180 -82.95 -0.03 46.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.535 1.147 . . . . 6.06 110.332 -175.473 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -102.77 -4.83 24.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 3.91 111.011 171.238 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -75.52 -166.24 19.03 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.497 1.123 . . . . 1.65 110.993 -176.354 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 59.3 m -160.03 166.55 29.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 0.764 . . . . 3.14 109.967 -176.818 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 43.1 ptt85 -79.42 -11.3 59.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 7.95 110.263 -171.709 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -78.56 -7.79 57.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 3.5 109.276 -177.513 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 144.6 -61.68 0.49 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.517 1.136 . . . . 2.69 111.012 177.734 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 1.6 pttm -152.16 172.55 16.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 0.769 . . . . 4.36 109.269 -175.598 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 3.7 t -55.06 171.06 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.446 1.091 . . . . 4.51 110.378 179.536 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 43.4 m -107.12 52.69 0.71 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 3.98 109.978 178.752 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 7.1 mmtp -132.46 -107.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.553 1.158 . . . . 5.15 109.237 179.511 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 7.6 mmtt -179.69 82.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 4.5 109.278 -176.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 31.0 mm -82.84 91.05 2.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 1.54 109.289 -177.416 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.2 p -111.12 150.59 29.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 1.57 110.39 -176.593 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 158' ' ' ILE . . . . . 0.524 HG21 ' O ' ' A' ' 48' ' ' TYR . 1.7 mm -90.23 127.43 42.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.599 1.187 . . . . 2.18 109.28 174.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -71.46 -57.54 4.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 1.35 109.416 176.392 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -165.99 172.91 10.95 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 4.78 109.266 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 8.7 p -139.99 160.95 38.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 2.56 108.259 -179.884 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -159.41 -158.13 8.95 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.472 1.108 . . . . 1.83 111.04 179.119 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.9 pt20 -144.52 156.01 43.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 3.59 110.225 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.9 mt -130.48 172.1 12.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 2.49 109.327 177.376 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 8.49 110.257 178.755 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.845 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.433 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.421 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.423 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.43 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.677 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.373 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.436 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.679 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 40.1 t -70.35 136.67 25.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.14 . . . . 1.48 109.271 -173.206 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.407 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 1.83 109.256 179.108 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.254 0 CA-C-O 120.57 0.224 . . . . 10.76 110.962 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.433 HG23 ' N ' ' A' ' 3' ' ' ASN . 35.7 m -134.8 -47.74 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.429 1.081 . . . . 4.55 109.274 179.767 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ASN . . . . . 0.433 ' N ' HG23 ' A' ' 2' ' ' VAL . 76.5 m-20 -150.74 75.95 8.29 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.558 1.161 . . . . 2.72 109.289 178.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 168.9 23.8 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.421 1.748 . . . . 1.77 110.969 -173.028 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 84.8 m -107.28 141.04 39.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 1.3 110.412 179.299 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.3 m -115.14 157.87 15.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.096 . . . . 1.44 109.258 -179.146 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -97.18 151.82 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 4.2 110.997 -175.466 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -164.0 123.65 2.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 3.43 110.996 178.826 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -123.64 143.33 50.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 4.04 109.285 177.311 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 40.0 mm -101.58 146.29 10.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.09 . . . . 1.4 109.276 -175.805 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.681 ' HB2' ' HB2' ' A' ' 159' ' ' ALA . . . -129.57 119.88 24.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.74 109.317 175.832 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.414 ' CG2' HD23 ' A' ' 17' ' ' LEU . 70.0 t -104.64 104.56 17.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 1.83 109.342 176.868 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 53.74 79.74 0.12 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 3.12 109.234 178.658 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 43.13 41.81 5.0 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.583 1.177 . . . . 2.83 111.015 175.709 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.406 ' HA ' ' HD3' ' A' ' 16' ' ' PRO . 4.1 tp10 -152.06 124.66 4.02 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.47 0.747 . . . . 4.75 110.294 178.636 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.406 ' HD3' ' HA ' ' A' ' 15' ' ' GLU . 18.2 Cg_endo -75.03 114.31 3.99 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.46 1.768 . . . . 1.84 111.014 -177.677 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.414 HD23 ' CG2' ' A' ' 12' ' ' VAL . 0.2 OUTLIER -69.25 -43.54 73.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 2.23 109.289 -175.785 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 161.92 -171.95 37.96 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.528 1.142 . . . . 0.99 111.033 -178.198 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.4 ttp180 -106.98 133.39 51.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 0.716 . . . . 8.93 110.34 -172.576 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 11.6 t -125.78 155.63 35.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 2.26 109.289 178.531 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 4.2 m -137.03 132.2 33.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 1.69 109.978 178.181 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -123.03 139.86 53.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 2.01 110.987 178.228 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -104.75 140.98 37.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.088 . . . . 2.71 110.253 176.016 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 6.9 mp -113.38 136.91 52.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 2.25 109.282 -174.131 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -89.65 68.84 7.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 2.19 111.044 179.414 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.21 -23.7 65.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.93 109.288 -178.773 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 15.2 t70 -59.57 -40.41 87.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 2.42 109.272 -179.642 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 mptp? -87.62 -38.3 16.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 3.05 109.324 -173.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.9 m -135.41 73.1 63.86 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 1.22 109.314 -174.826 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.87 62.16 5.69 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.475 1.776 . . . . 2.82 111.009 -179.837 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 9.1 tttm -167.88 -53.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 5.08 109.285 176.003 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.577 HG23 ' CE2' ' A' ' 83' ' ' PHE . 2.7 m -59.88 -32.94 71.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 1.06 110.367 176.45 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.96 -36.85 85.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.89 109.274 177.719 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' GLU . . . . . 0.424 ' OE1' ' NZ ' ' A' ' 44' ' ' LYS . 40.9 tt0 -57.85 -47.32 83.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 3.46 110.32 -174.942 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 16.9 m120 -58.54 -56.36 23.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 2.83 109.251 -173.538 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 29.4 t80 -62.2 -37.87 86.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 3.58 110.967 -179.58 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 5.6 tmm_? -69.79 -23.46 63.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.133 . . . . 3.99 110.279 179.488 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -78.96 -41.41 29.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 1.39 109.307 178.895 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.491 HD21 HG12 ' A' ' 78' ' ' ILE . 56.9 mt -78.65 2.02 20.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 2.09 109.312 179.433 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 21.1 m -103.32 -41.07 6.15 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 2.42 110.043 164.872 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.8 m -140.58 91.24 2.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 3.79 110.418 175.102 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -40.11 -84.79 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 4.91 111.01 -174.735 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 20.6 tt0 67.57 -55.16 0.48 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.523 0.778 . . . . 7.99 110.278 -166.507 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.424 ' NZ ' ' OE1' ' A' ' 34' ' ' GLU . 1.7 mmmm -49.79 -35.89 24.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.409 1.068 . . . . 4.56 109.263 177.601 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 169.56 -47.12 0.21 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.444 1.09 . . . . 5.66 111.019 -177.866 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 34.6 p90 -155.42 -173.29 4.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 0.777 . . . . 3.58 111.078 -173.287 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.568 ' C ' ' CG ' ' A' ' 48' ' ' TYR . . . 102.25 109.15 3.26 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.463 1.102 . . . . 4.96 110.942 174.364 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.568 ' CG ' ' C ' ' A' ' 47' ' ' GLY . 1.4 m-85 -159.67 -68.52 0.08 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 0.746 . . . . 12.82 110.948 173.69 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 4.0 ptpp? -132.41 121.79 23.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 2.75 109.289 -160.021 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 152.41 -26.24 0.87 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.454 1.096 . . . . 3.14 111.039 179.762 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.1 p -55.3 95.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 0.786 . . . . 6.29 109.974 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 11.6 p -86.21 -169.26 2.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.457 1.098 . . . . 4.61 108.29 177.53 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 30.1 m-85 -128.23 136.22 50.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 7.03 111.015 -176.886 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.86 -40.19 61.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 3.22 109.582 -177.621 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 6.0 ptt85 -155.99 147.68 22.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 5.34 110.214 -176.497 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 47.8 mt -136.98 129.38 44.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.518 1.136 . . . . 1.31 109.235 -178.64 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 81.3 mt -126.2 128.66 24.4 Favored Pre-proline 0 C--N 1.327 -0.404 0 O-C-N 124.437 1.085 . . . . 1.19 109.297 177.804 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 133.21 16.35 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.494 1.787 . . . . 1.18 111.034 178.29 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 79.07 35.74 29.76 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.5 1.125 . . . . 0.95 111.046 175.937 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.57 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 3.2 t80 -153.75 -66.92 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 0.781 . . . . 2.08 110.973 174.788 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.57 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -168.09 170.81 10.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 1.69 111.037 -175.452 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 50.8 t -137.84 109.73 7.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 2.87 108.301 172.9 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -117.19 146.03 43.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.429 1.081 . . . . 6.04 110.279 -172.174 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -176.82 -178.63 46.73 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.592 1.183 . . . . 3.16 111.033 -179.814 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 141.52 67.18 0.03 OUTLIER Glycine 0 CA--C 1.53 1.02 0 N-CA-C 111.009 -0.837 . . . . 2.81 111.009 177.94 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 15.9 t0 -148.83 124.26 10.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 0.78 . . . . 5.42 109.28 176.211 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 33.6 p90 -135.85 35.84 2.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 4.25 111.005 -169.746 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 14.5 t -164.68 -44.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 4.67 110.331 178.421 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 6.5 tpm_? -87.97 -37.72 16.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 9.11 110.322 -176.568 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 44.6 m80 51.6 57.36 6.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 4.71 109.598 178.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 30.9 m120 -152.82 -48.24 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 6.22 109.293 176.176 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 72' ' ' GLY . . . . . 0.469 ' C ' HG22 ' A' ' 73' ' ' THR . . . 174.25 89.68 0.08 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.456 1.098 . . . . 3.99 111.017 -177.513 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.469 HG22 ' C ' ' A' ' 72' ' ' GLY . 9.9 t 47.49 40.9 12.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 0.75 . . . . 5.18 110.395 170.506 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -74.07 -30.61 60.85 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.505 1.128 . . . . 4.33 110.961 178.657 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -69.43 -167.9 5.77 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.966 -0.854 . . . . 3.74 110.966 -176.139 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -121.77 173.66 7.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.579 0.811 . . . . 5.25 109.304 -178.188 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 77' ' ' SER . . . . . 0.454 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 35.8 t -94.74 -165.05 1.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 2.29 109.954 -176.527 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 78' ' ' ILE . . . . . 0.491 HG12 HD21 ' A' ' 39' ' ' LEU . 1.0 OUTLIER -93.56 -26.41 4.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 4.56 109.323 -174.924 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 5.8 m-85 -101.09 -6.48 24.3 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 2.66 110.994 -177.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 152.83 -135.2 4.79 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.476 1.11 . . . . 2.55 110.976 -179.806 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -81.65 -29.14 33.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.565 0.803 . . . . 3.28 110.284 -178.333 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 ptpp? -166.51 173.33 9.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 3.83 109.337 179.741 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 83' ' ' PHE . . . . . 0.577 ' CE2' HG23 ' A' ' 32' ' ' THR . 0.1 OUTLIER -139.61 144.95 37.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 2.39 111.008 -176.549 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.521 ' O ' ' CE2' ' A' ' 83' ' ' PHE . 12.8 pt-20 -64.49 171.69 3.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.403 1.065 . . . . 3.1 110.31 -173.139 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -101.42 135.15 43.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 3.78 109.32 177.79 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.467 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 1.7 pm0 -70.29 -106.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 5.36 110.285 -179.708 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 87' ' ' ASN . . . . . 0.467 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 0.2 OUTLIER -151.01 160.78 43.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 3.32 109.29 -178.978 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 44.8 m-85 -94.91 45.75 1.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 1.99 110.951 -179.854 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.8 mt -67.23 -28.83 43.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 1.47 109.276 173.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.425 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.0 mm? -83.97 172.94 11.59 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 3.21 109.284 177.491 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 14.0 mtpp -143.45 178.64 7.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 3.23 109.282 -178.869 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 92' ' ' HIS . . . . . 0.509 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 1.8 m80 -113.23 106.08 14.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 2.41 109.63 177.827 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 10.3 p -77.36 -38.33 50.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.94 110.425 -175.39 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 169.62 -141.37 6.61 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.489 1.118 . . . . 0.77 110.97 -178.643 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 148.17 35.18 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.504 1.791 . . . . 0.65 111.055 178.375 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 86.34 43.71 6.13 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.483 1.115 . . . . 0.83 110.964 178.762 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 9.6 mm -126.8 118.52 50.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.503 0.766 . . . . 0.84 109.229 -176.937 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.0 tp -83.44 121.46 27.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.123 . . . . 2.02 109.319 179.625 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 99' ' ' SER . . . . . 0.494 ' OG ' ' CZ ' ' A' ' 113' ' ' PHE . 1.2 p -141.88 167.72 21.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.431 1.082 . . . . 2.07 110.004 -172.108 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 33.0 mmm -110.92 139.92 45.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 2.33 110.935 -171.778 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -108.31 151.2 26.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 1.81 109.299 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 3.9 p30 -159.64 160.78 34.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 3.04 109.275 -175.375 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -110.64 26.64 10.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 1.68 109.32 178.37 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 147.58 -172.54 27.93 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.616 1.198 . . . . 1.35 110.989 -176.171 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 129.84 12.67 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.539 1.81 . . . . 1.75 111.008 178.707 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 67.2 44.15 1.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.571 1.169 . . . . 5.27 109.371 171.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 10.8 p -120.83 -3.19 9.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 3.53 110.392 172.415 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -86.18 137.34 32.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 4.8 109.304 -177.845 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 171.38 39.42 0.03 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.503 1.127 . . . . 2.63 110.962 172.874 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 1.9 p 165.83 -42.03 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 0.759 . . . . 3.37 109.995 -176.814 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 40.3 mm-40 -79.31 95.86 5.81 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.455 1.097 . . . . 3.99 110.272 -174.928 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 12.6 p90 -112.58 167.15 10.7 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 2.68 110.927 174.519 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.494 ' CZ ' ' OG ' ' A' ' 99' ' ' SER . 25.7 p90 -152.4 147.14 25.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 5.75 111.068 177.773 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 3.5 mt -96.3 119.42 44.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.97 109.313 177.762 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 3.2 t -82.47 115.58 21.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 1.88 108.29 179.424 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.3 m -107.53 31.16 5.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 1.29 110.41 -178.603 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -169.54 172.48 6.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.68 109.34 176.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 118' ' ' LYS . . . . . 0.424 ' NZ ' ' OE2' ' A' ' 120' ' ' GLU . 48.3 tttp -85.99 97.49 10.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.559 1.162 . . . . 4.08 109.27 -178.374 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 57.9 p -108.88 83.69 1.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.96 110.433 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 120' ' ' GLU . . . . . 0.424 ' OE2' ' NZ ' ' A' ' 118' ' ' LYS . 1.5 mm-40 -78.44 -8.36 58.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 5.07 110.292 -174.406 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.0 p90 -89.06 -6.25 57.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 1.07 107.982 -179.04 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.0 mt -109.48 -8.85 14.96 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.79 109.299 175.607 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 10.4 t70 -58.75 -38.91 79.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 2.09 109.307 -173.794 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -100.73 35.06 5.1 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.484 1.115 . . . . 2.13 110.989 -177.583 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 62.0 mttp -138.78 -55.16 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 0.726 . . . . 6.09 109.264 -179.15 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.672 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 19.0 m-70 -91.61 162.11 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 2.27 109.672 -173.847 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 63.5 t -101.08 145.57 11.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.84 109.304 178.455 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 128' ' ' VAL . . . . . 0.509 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 10.4 t -114.88 127.3 72.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.65 109.305 175.902 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 20.1 p90 -139.67 14.44 2.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.133 . . . . 3.66 110.981 -172.429 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.44 -177.83 42.15 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.546 1.154 . . . . 0.74 110.968 -178.908 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.56 140.4 18.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 0.787 . . . . 3.23 109.321 -176.933 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 73.9 t -69.35 120.45 16.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.97 109.303 179.073 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.58 -70.6 0.63 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 4.2 109.266 -179.439 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 25.7 mt-10 -144.29 153.61 42.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 2.58 110.262 -179.766 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 96.61 26.87 10.26 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.358 1.036 . . . . 1.01 111.023 176.241 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.5 ppp? -76.79 -16.43 59.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 0.776 . . . . 3.29 111.043 -179.688 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.06 -24.72 63.29 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 3.82 109.311 178.646 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 138' ' ' ILE . . . . . 0.496 HD12 ' N ' ' A' ' 138' ' ' ILE . 2.0 mp -77.52 -32.54 18.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 1.36 109.267 176.667 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 69.7 t -70.19 -36.1 66.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.544 1.153 . . . . 0.96 109.211 175.749 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 6.2 tm-20 -63.49 -41.42 98.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 4.28 110.323 175.36 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -59.68 -56.13 25.75 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.538 1.149 . . . . 1.42 109.211 -178.191 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 8.9 ptm -65.18 -22.19 66.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 1.87 111.036 -175.326 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -67.27 -36.62 81.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 2.97 110.304 179.051 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 4.4 tpp85 -70.89 -24.52 62.5 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.416 1.073 . . . . 4.55 110.324 -177.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 6.1 t80 -73.23 -27.77 61.78 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 6.91 111.007 -175.647 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -71.9 -41.18 56.04 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 3.38 111.031 175.56 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 4.7 m 70.47 -177.96 0.21 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.409 0.711 . . . . 3.41 110.016 168.587 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 6.0 ptp85 -64.0 -31.22 72.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.605 1.19 . . . . 8.47 110.349 -169.666 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -67.52 -18.13 64.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 3.77 109.299 -177.636 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 75.12 43.19 27.0 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.491 1.119 . . . . 3.15 110.949 171.598 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 13.1 ttmm -165.54 141.9 5.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 5.1 109.297 178.193 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 18.6 p -66.41 152.95 44.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 3.96 110.425 -179.258 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 77.2 p -93.82 -10.74 33.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 3.56 110.011 -174.949 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 41.3 mttm -140.1 -103.54 0.16 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.498 1.124 . . . . 6.11 109.331 -177.719 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 55.3 pttt -153.94 130.91 10.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.425 1.078 . . . . 4.49 109.365 -175.764 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 22.0 mt -131.56 121.43 48.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.565 1.166 . . . . 2.08 109.267 179.06 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.2 p -140.08 176.66 8.57 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.575 1.172 . . . . 2.99 110.388 178.576 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 16.1 mt -56.02 145.44 6.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 2.9 109.353 168.373 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 159' ' ' ALA . . . . . 0.681 ' HB2' ' HB2' ' A' ' 11' ' ' ALA . . . -91.86 -53.56 4.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 1.53 109.298 162.309 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -164.5 174.28 11.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 2.71 109.311 174.3 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.0 p -158.86 175.97 12.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 2.03 108.307 -177.299 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 176.61 -158.65 24.94 Favored Glycine 0 CA--C 1.529 0.908 0 O-C-N 124.543 1.152 . . . . 1.35 111.015 -177.162 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 21.2 tp60 -133.99 120.49 20.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.407 0.71 . . . . 4.32 110.342 -176.684 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 25.1 mt -93.39 166.21 12.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.068 . . . . 1.65 109.32 170.671 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.2 pt-20 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 10.07 110.285 177.618 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.748 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.422 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.428 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.434 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.438 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.686 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.4 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.415 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.661 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 42.8 t -69.01 138.85 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 2.13 109.339 -174.315 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.418 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.544 1.152 . . . . 2.52 109.306 -179.801 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 12.5 tmm? . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.481 0.181 . . . . 10.2 110.981 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 17.7 m -66.67 -26.06 36.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.43 1.081 . . . . 5.12 109.285 -178.874 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 13.1 m-80 62.38 157.57 0.12 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.425 1.078 . . . . 2.61 109.265 178.234 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 164.28 33.69 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.454 1.765 . . . . 1.89 110.998 178.639 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.1 m -155.84 144.51 20.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.571 1.17 . . . . 1.38 110.373 -178.936 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 5.1 m -135.73 171.69 16.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 1.35 109.354 176.508 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 12.3 p90 -139.82 149.87 44.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 2.75 111.003 177.872 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 25.7 m-85 -126.13 137.7 53.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.51 1.131 . . . . 2.96 111.024 177.295 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -101.48 127.01 48.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 2.18 109.289 177.919 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 14.7 mm -108.01 131.36 58.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 1.2 109.332 -179.255 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -130.21 120.0 23.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 1.4 109.275 178.828 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 61.9 t -98.11 99.0 7.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 1.41 109.289 178.675 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 20.1 m-20 51.86 82.03 0.07 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.135 . . . . 2.81 109.263 -179.827 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.98 43.95 8.7 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.54 1.15 . . . . 1.87 111.001 176.338 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -152.56 102.33 2.73 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.551 0.795 . . . . 3.12 110.321 178.017 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 115.54 4.31 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.479 1.778 . . . . 1.36 110.969 -179.715 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -75.0 -42.32 57.75 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.394 1.059 . . . . 2.21 109.33 178.387 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 163.7 -169.75 38.79 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.477 1.111 . . . . 1.09 110.936 -178.904 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 43.3 mtt180 -122.11 129.38 52.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 0.743 . . . . 5.15 110.297 -177.859 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 42.6 t -98.34 135.06 34.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 1.89 109.277 179.642 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 87.6 p -110.24 147.21 34.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 2.26 110.006 178.729 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 60.5 m-85 -131.85 132.99 44.15 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 1.093 . . . . 1.73 110.996 -178.667 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.42 ' OE2' ' NZ ' ' A' ' 131' ' ' LYS . 5.2 pt-20 -107.85 127.76 54.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 2.28 110.324 176.011 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 24.3 mt -99.22 155.14 17.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 2.12 109.281 -171.283 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -112.49 72.8 0.79 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 1.85 110.987 177.558 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.43 -24.04 67.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 1.64 109.301 -177.877 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -62.99 -42.84 99.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.481 1.113 . . . . 3.11 109.321 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 35.2 mmtm -88.88 -32.2 17.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 1.119 . . . . 3.65 109.275 -173.84 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -144.26 86.16 8.43 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 1.45 109.281 -177.328 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' PRO . . . . . 0.415 ' O ' ' CB ' ' A' ' 31' ' ' LYS . 18.4 Cg_endo -74.99 162.85 36.47 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.511 1.795 . . . . 3.75 110.999 164.9 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.415 ' CB ' ' O ' ' A' ' 30' ' ' PRO . 8.6 ttpt 80.82 -52.42 0.32 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.506 1.129 . . . . 4.2 109.316 -178.389 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 5.3 m -57.1 -56.77 17.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 1.35 110.366 174.759 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -53.07 -36.35 60.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.81 109.309 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 9.1 tp10 -67.83 -45.32 75.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 3.38 110.324 -179.084 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.0 t30 -78.6 57.55 2.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.098 . . . . 3.48 109.271 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 24.8 t80 -171.8 -52.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.428 1.08 . . . . 3.86 111.001 179.89 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 27.5 ptt180 -73.12 -22.04 60.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 4.64 110.296 175.866 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -65.89 -21.6 66.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 1.35 109.264 -178.589 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 89.7 mt -75.45 -10.76 59.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 1.58 109.293 -179.313 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.423 ' HA ' ' CE2' ' A' ' 48' ' ' TYR . 2.7 t -81.36 -9.39 59.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 3.65 110.048 172.396 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 2.2 t -149.36 38.43 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 4.37 110.397 178.359 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -91.1 61.69 2.95 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.413 1.071 . . . . 3.65 110.974 -169.461 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.28 -10.05 21.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.415 0.715 . . . . 5.87 110.368 172.244 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -57.18 -34.96 69.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 4.38 109.328 175.936 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -159.13 -57.25 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.578 1.174 . . . . 4.32 110.973 -176.163 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 21.2 p90 -166.76 179.72 5.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.503 0.767 . . . . 3.54 110.976 -171.558 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -127.79 -114.93 1.86 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.52 1.137 . . . . 3.19 110.994 -179.928 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.534 ' CZ ' ' HB2' ' A' ' 161' ' ' CYS . 0.1 OUTLIER -140.18 25.26 2.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 0.753 . . . . 9.12 110.983 -179.015 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.52 52.31 2.42 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.438 1.086 . . . . 4.19 109.336 -177.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.585 ' O ' ' C ' ' A' ' 51' ' ' SER . . . -107.22 79.86 0.26 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.507 1.129 . . . . 3.39 111.015 170.558 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' SER . . . . . 0.585 ' C ' ' O ' ' A' ' 50' ' ' GLY . 4.7 m -26.37 -79.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 0.772 . . . . 6.79 109.979 -173.614 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 42.1 t -69.51 125.27 26.2 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.438 1.086 . . . . 4.5 108.305 -176.052 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -164.83 166.67 19.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 8.81 110.983 -167.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 55.0 m-70 66.61 90.15 0.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 8.39 109.638 167.773 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -57.68 108.03 0.52 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 3.45 110.295 164.718 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 6.2 mt -97.72 133.28 40.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 1.24 109.339 -168.398 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 76.8 mt -126.19 115.23 23.75 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.92 109.279 170.265 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 113.75 3.87 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.463 1.77 . . . . 1.34 111.038 -174.051 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 112.97 -0.11 25.61 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.497 1.123 . . . . 1.22 110.968 -179.613 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.508 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 5.7 t80 -130.16 -67.89 0.72 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.394 0.703 . . . . 2.09 110.998 -179.131 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.579 ' SD ' ' CE1' ' A' ' 113' ' ' PHE . 0.0 OUTLIER 179.82 -176.24 0.31 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 1.73 111.037 -167.655 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 62' ' ' CYS . . . . . 0.588 ' SG ' HD12 ' A' ' 114' ' ' ILE . 30.5 p -141.47 117.76 10.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.443 1.089 . . . . 3.2 108.281 173.936 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 18.6 tm0? -114.78 125.13 53.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 6.02 110.263 -174.21 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -142.84 136.28 7.01 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 3.04 111.01 -178.616 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 171.27 -165.41 38.46 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.983 -0.847 . . . . 3.55 110.983 179.592 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 55.65 87.97 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.462 0.742 . . . . 7.59 109.298 179.262 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.585 ' CG ' ' O ' ' A' ' 67' ' ' PHE . 6.6 p90 -170.03 100.21 0.29 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 5.22 111.039 -173.781 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.434 ' O ' HG23 ' A' ' 68' ' ' THR . 13.3 t -171.4 34.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 5.06 110.324 169.714 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 7.6 mmm180 -144.49 -58.04 0.37 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 7.76 110.287 -166.609 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -157.0 -103.72 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 9.06 109.621 -162.169 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 12.0 p30 -97.44 8.34 44.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 6.92 109.3 -166.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 94.47 58.61 1.19 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.532 1.145 . . . . 6.26 110.994 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 14.8 m -142.99 26.0 1.72 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.527 0.78 . . . . 6.05 110.374 171.352 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -91.58 -105.23 1.43 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.544 1.153 . . . . 3.05 110.989 179.912 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 129.51 -111.97 1.27 Allowed Glycine 0 CA--C 1.531 1.048 0 N-CA-C 110.991 -0.843 . . . . 2.93 110.991 175.563 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 22.5 mtpt 69.62 164.05 0.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 5.54 109.295 -177.447 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.6 p -142.97 -165.56 2.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.145 . . . . 2.04 109.99 -173.832 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 1.6 pt -87.78 -12.59 10.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 1.78 109.352 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 29.6 m-85 -108.27 13.98 25.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 2.53 111.1 -175.203 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 92.9 88.81 1.56 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.482 1.114 . . . . 3.47 110.984 169.099 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 81.66 -48.9 0.24 Allowed 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.54 0.788 . . . . 4.78 110.277 166.379 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 27.1 mmtp -138.85 176.71 8.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 4.31 109.265 175.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -133.07 145.03 50.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 3.05 111.002 173.651 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 93.3 mt-10 -67.33 178.03 1.67 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.588 1.18 . . . . 3.35 110.29 -175.847 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -118.52 155.08 31.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 3.69 109.34 171.147 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 62.2 mm-40 -102.45 -78.5 0.54 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 3.71 110.282 -174.287 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -161.7 162.17 29.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 2.45 109.263 -178.117 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 14.2 m-85 -110.52 43.11 1.45 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.491 1.119 . . . . 2.06 110.94 -178.869 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 62.8 mt -65.5 -28.45 44.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 1.08 109.338 177.9 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.464 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.5 mm? -83.8 166.68 17.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.578 1.174 . . . . 2.47 109.297 -177.019 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 42.7 mtmt -135.92 -177.1 4.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 3.25 109.329 -177.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 12.2 m-70 -106.71 96.48 6.48 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.504 1.128 . . . . 2.43 109.512 174.038 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 7.1 p -66.46 -30.9 71.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 1.12 110.399 -179.685 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 155.4 -135.35 4.57 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.491 1.119 . . . . 0.81 111.035 179.227 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.66 34.12 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.497 1.788 . . . . 0.83 110.929 -179.188 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 79.45 40.12 16.56 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.571 1.169 . . . . 0.85 110.933 179.023 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 mm -118.93 125.21 74.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.516 0.774 . . . . 0.87 109.349 179.818 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 13.4 tp -86.67 75.41 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 2.03 109.342 -176.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 42.7 t -80.72 161.77 24.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.085 . . . . 1.65 110.03 175.821 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 7.0 ttt -111.35 149.57 30.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 1.63 110.982 -174.294 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -104.5 151.13 23.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 1.93 109.287 176.731 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 10.6 p-10 -162.77 136.63 6.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.143 . . . . 2.71 109.308 -176.402 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -95.59 45.47 1.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 1.71 109.256 -178.709 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 129.82 -173.15 19.86 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.508 1.13 . . . . 1.11 111.0 -179.723 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 131.67 14.53 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.424 1.75 . . . . 1.42 110.979 178.566 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 50.34 35.81 11.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 3.62 109.276 -177.826 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 98.4 m -127.12 75.16 1.56 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 2.58 110.409 177.59 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -119.9 131.76 55.33 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.426 1.079 . . . . 3.22 109.298 -175.825 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -102.04 25.41 27.95 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.511 1.132 . . . . 3.29 111.001 -177.895 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 4.8 t 61.9 79.61 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 0.721 . . . . 3.5 110.049 174.083 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.67 178.66 8.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.12 . . . . 3.98 110.28 173.376 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 112' ' ' PHE . . . . . 0.437 ' CD1' ' N ' ' A' ' 112' ' ' PHE . 1.5 p90 -140.55 157.24 45.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 3.15 111.051 175.926 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.678 ' CZ ' HG23 ' B' ' 204' ' ' MVA . 6.2 t80 -104.83 -29.0 10.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 4.67 110.95 -167.268 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 114' ' ' ILE . . . . . 0.588 HD12 ' SG ' ' A' ' 62' ' ' CYS . 2.9 mt 46.2 82.8 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.465 1.103 . . . . 1.21 109.26 -172.602 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 77.4 m -64.99 120.6 12.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 1.44 108.259 172.705 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 59.8 m -110.19 26.53 10.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 1.41 110.416 178.438 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -169.39 -175.65 2.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.13 . . . . 0.64 109.249 177.62 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.1 ttmt -78.96 94.6 5.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 4.22 109.298 179.257 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 65.7 p -104.33 76.32 1.31 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.113 . . . . 0.98 110.418 177.273 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -96.84 6.54 48.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 3.06 110.288 -169.338 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.8 p90 -98.55 8.04 45.39 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 107.983 -1.117 . . . . 0.97 107.983 178.406 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 122' ' ' LEU . . . . . 0.46 HD22 ' HN2' ' B' ' 204' ' ' MVA . 62.8 mt -118.47 4.46 11.77 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 1.09 109.301 177.635 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -78.01 153.92 31.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 2.63 109.252 -172.866 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 59.76 23.82 59.27 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.451 1.094 . . . . 2.64 111.048 -179.661 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 35.7 mmtt -140.19 -55.96 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 0.763 . . . . 6.27 109.273 -175.856 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 84.7 m-70 -99.22 158.08 15.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 2.78 109.612 -175.048 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 33.3 t -92.15 135.57 26.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.469 1.106 . . . . 1.02 109.346 -171.526 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 9.9 t -119.68 134.91 61.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.69 109.251 170.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 26.7 p90 -148.13 29.68 0.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 3.31 110.986 -174.454 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -176.31 160.37 28.06 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.471 1.107 . . . . 0.82 110.999 176.835 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 131' ' ' LYS . . . . . 0.42 ' NZ ' ' OE2' ' A' ' 23' ' ' GLU . 0.4 OUTLIER -147.43 121.82 9.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 0.766 . . . . 2.74 109.332 179.073 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 68.5 t -60.31 118.26 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.09 109.284 -178.455 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 5.2 ttpm? -87.1 -47.54 8.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 3.31 109.285 178.051 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 37.5 mt-10 -140.14 149.16 42.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 2.7 110.285 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 111.61 5.32 26.05 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.499 1.124 . . . . 0.76 111.001 177.458 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.22 -35.11 62.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 1.44 111.036 177.787 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 14.5 p-10 -67.27 -29.44 69.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.425 1.078 . . . . 3.19 109.332 -178.877 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 31.6 mm -77.32 -36.88 24.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.559 1.162 . . . . 0.88 109.308 178.456 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 66.3 t -63.83 -34.81 70.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.97 109.292 175.242 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -73.15 -33.66 65.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 3.78 110.317 177.774 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.48 -58.23 7.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.96 109.289 -179.219 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 20.4 ptm -62.61 -22.73 66.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 1.94 110.98 -174.836 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -66.69 -41.23 88.38 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.497 1.123 . . . . 2.33 110.313 176.093 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 75.1 ttt180 -55.93 -28.87 58.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.443 1.089 . . . . 6.59 110.269 -174.705 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 96.0 m-85 -96.92 28.85 3.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 2.7 110.973 -176.683 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -100.76 -149.98 23.88 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.447 1.092 . . . . 1.7 111.04 173.947 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 8.0 m -143.68 -88.85 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 0.757 . . . . 2.97 109.983 177.214 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 78.7 ttt180 -174.61 -53.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 8.81 110.298 -175.737 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 18.8 p-10 -71.59 -32.33 67.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 4.11 109.261 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 129.79 62.03 0.1 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.516 1.135 . . . . 2.36 111.032 179.729 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 15.2 ttmm -146.96 143.18 28.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 0.754 . . . . 5.12 109.264 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 34.6 p -88.52 150.66 22.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 2.84 110.428 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 21.3 p -72.96 -18.34 61.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.105 . . . . 3.94 109.985 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -149.74 -91.31 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 4.99 109.291 173.349 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 18.4 mttt -154.59 137.92 15.78 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.576 1.173 . . . . 4.19 109.333 178.876 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 10.9 mm -116.89 102.11 13.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 1.71 109.331 178.745 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 45.8 p -101.86 132.19 47.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.424 1.077 . . . . 2.67 110.415 -167.315 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 79.6 mt -78.55 98.57 2.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 1.8 109.283 170.218 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -61.12 -51.91 67.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 1.15 109.299 -175.79 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -176.29 157.1 1.7 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 3.04 109.311 -179.634 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 161' ' ' CYS . . . . . 0.534 ' HB2' ' CZ ' ' A' ' 48' ' ' TYR . 0.0 OUTLIER -138.43 167.85 21.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 2.37 108.341 176.317 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -157.55 164.22 32.94 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.563 1.164 . . . . 1.37 111.039 -178.707 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 40.9 tt0 -109.07 132.13 54.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 0.758 . . . . 3.11 110.336 -177.307 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.9 mt -114.98 76.04 0.97 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 1.67 109.236 -179.718 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 31.3 tp10 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 7.28 110.313 179.666 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.789 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.403 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.419 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.42 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.434 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.67 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.356 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.416 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.672 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 61.9 t -73.35 137.6 23.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 1.65 109.322 -172.087 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.415 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.439 1.087 . . . . 1.71 109.27 -179.279 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.412 ' O ' ' C ' ' A' ' 2' ' ' VAL . 11.3 tpt . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.526 0.203 . . . . 10.21 110.958 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.598 ' O ' ' CG ' ' A' ' 3' ' ' ASN . 35.6 m 39.79 40.06 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 5.82 109.239 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ASN . . . . . 0.598 ' CG ' ' O ' ' A' ' 2' ' ' VAL . 4.9 p30 55.62 148.32 0.05 OUTLIER Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.428 1.08 . . . . 4.09 109.317 -176.646 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 145.82 31.81 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.525 1.803 . . . . 1.35 111.037 173.437 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.454 HG23 ' O ' ' A' ' 22' ' ' PHE . 43.0 m -118.94 144.01 46.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.38 110.437 173.71 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 19.7 m -136.61 170.39 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 1.46 109.329 -178.879 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 16.6 p90 -162.68 164.74 26.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 3.07 111.006 -178.526 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.518 ' CZ ' HD11 ' A' ' 10' ' ' ILE . 8.2 p90 -154.97 160.05 40.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 4.73 110.959 177.837 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.446 ' C ' HD12 ' A' ' 10' ' ' ILE . 6.4 t70 -102.48 147.83 26.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 2.63 109.321 -172.526 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.55 HD12 ' N ' ' A' ' 10' ' ' ILE . 3.6 mp -114.78 131.2 67.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 1.2 109.293 175.302 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -116.47 118.86 33.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 1.03 109.322 -178.203 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 90.1 t -99.23 96.15 4.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.484 1.115 . . . . 1.51 109.365 177.934 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 15.4 m-20 52.94 83.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 2.41 109.251 178.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.92 41.79 10.9 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.487 1.117 . . . . 1.78 111.052 174.662 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -154.79 127.39 4.04 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.495 0.762 . . . . 2.89 110.327 177.37 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 114.71 4.09 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.443 1.76 . . . . 1.3 110.993 179.513 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 25.7 tp -80.81 -43.9 19.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 1.99 109.256 -178.562 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 162.33 -169.38 37.63 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.471 1.107 . . . . 0.85 111.035 -178.209 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.41 ' NH1' ' OD2' ' A' ' 9' ' ' ASP . 6.2 mtm-85 -125.81 147.44 49.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 0.767 . . . . 5.31 110.273 -176.789 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 85.1 t -124.99 136.46 60.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 2.39 109.357 175.636 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 91.5 p -117.67 167.95 10.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 2.57 109.955 -174.331 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.454 ' O ' HG23 ' A' ' 5' ' ' THR . 80.9 m-85 -145.95 134.4 21.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 2.49 110.987 178.514 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.488 ' O ' ' C ' ' A' ' 24' ' ' LEU . 32.9 mt-10 -66.77 -12.52 59.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 3.04 110.234 -179.313 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.488 ' C ' ' O ' ' A' ' 23' ' ' GLU . 1.0 OUTLIER 31.04 84.31 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 2.75 109.33 -175.865 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 28.8 m-85 -72.43 76.93 1.04 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 2.0 111.007 179.296 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -79.86 -6.03 56.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.97 109.333 177.565 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.3 t70 -47.66 -57.19 5.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.549 1.156 . . . . 2.26 109.327 -176.439 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.577 ' HD3' HD11 ' A' ' 90' ' ' LEU . 10.7 ptmm? -106.85 -6.99 17.31 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.548 1.155 . . . . 6.53 109.31 -168.017 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -141.35 69.54 26.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 1.18 109.329 179.859 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 58.03 4.72 Favored 'Trans proline' 0 C--N 1.361 1.219 0 O-C-N 124.519 1.8 . . . . 2.7 111.007 175.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 32.7 ttmt -158.25 -53.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 3.63 109.265 178.526 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -55.22 -44.93 75.88 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 1.35 110.44 170.335 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.65 -35.43 72.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.83 109.34 -179.519 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.1 tm-20 -57.31 -50.48 72.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 3.85 110.348 -177.48 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 21.5 m-80 -50.99 -58.3 6.4 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.467 1.105 . . . . 2.85 109.286 179.728 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 18.2 t80 -60.49 -38.6 84.8 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 3.65 111.031 -176.773 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.8 ttt180 -64.5 -39.84 94.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 4.73 110.301 -178.457 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -67.63 -36.38 80.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.89 109.335 -177.556 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 68.4 mt -77.63 -4.49 46.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 1.31 109.268 -174.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.0 -2.41 58.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 2.29 110.032 174.042 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.493 ' O ' ' C ' ' A' ' 42' ' ' GLY . 12.4 t -155.75 27.78 0.38 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 2.54 110.434 -179.388 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' GLY . . . . . 0.493 ' C ' ' O ' ' A' ' 41' ' ' THR . . . -34.01 -77.6 0.04 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.476 1.11 . . . . 2.57 110.956 -166.513 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 21.9 mm-40 47.45 29.85 1.46 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.46 0.741 . . . . 8.14 110.327 -167.4 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.14 30.34 0.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 4.25 109.285 -175.634 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 138.31 -58.16 0.63 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.481 1.113 . . . . 4.45 110.964 -179.131 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 29.2 p90 -171.51 -171.55 0.94 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.539 0.788 . . . . 4.07 111.028 -177.484 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 141.57 105.43 0.57 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.566 1.166 . . . . 3.02 110.988 177.357 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 19.0 m-85 42.94 62.7 1.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 0.731 . . . . 6.69 110.968 174.559 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 14.9 tppt? -159.51 92.85 1.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 2.57 109.339 178.32 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 111.84 -16.38 25.81 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.444 1.09 . . . . 2.71 110.975 179.031 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.69 153.93 41.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 4.38 109.997 -179.715 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' CYS . . . . . 0.634 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 8.2 p -143.99 96.73 2.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 3.75 108.301 -177.637 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.634 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 32.1 p90 45.31 -173.93 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.415 1.072 . . . . 7.21 111.051 177.256 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' HIS . . . . . 0.444 ' CG ' ' O ' ' A' ' 54' ' ' HIS . 5.1 t-160 -173.28 69.93 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 4.01 109.626 179.369 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 4.2 ttm-85 75.81 107.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 4.95 110.29 -179.569 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 39.2 mt -117.67 129.54 73.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.77 109.306 178.638 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.691 HG23 ' HD2' ' A' ' 58' ' ' PRO . 70.1 mt -135.06 137.23 26.53 Favored Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.543 1.152 . . . . 0.87 109.281 -173.76 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' PRO . . . . . 0.691 ' HD2' HG23 ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.06 117.94 5.08 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.44 1.758 . . . . 1.7 110.947 -167.864 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.1 38.36 47.58 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.504 1.127 . . . . 0.87 111.055 176.487 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -144.17 -65.18 0.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 0.739 . . . . 1.93 111.031 177.002 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.517 ' HG3' ' CD2' ' A' ' 113' ' ' PHE . 2.7 tmm? -169.96 146.43 3.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 1.87 111.061 -169.172 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 62' ' ' CYS . . . . . 0.537 ' SG ' ' SD ' ' A' ' 142' ' ' MET . 14.3 p -118.17 123.44 45.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 2.64 108.274 159.018 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -104.6 164.2 11.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.116 . . . . 5.53 110.326 -173.098 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -131.43 143.33 14.8 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 2.73 111.011 176.817 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -149.1 148.01 18.98 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 110.97 -0.852 . . . . 3.21 110.97 179.354 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.417 ' O ' ' HB3' ' A' ' 67' ' ' PHE . 6.9 t0 -149.39 148.63 29.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.56 0.8 . . . . 7.88 109.242 -172.373 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.446 ' O ' ' CB ' ' A' ' 68' ' ' THR . 13.5 t80 78.98 31.86 0.29 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 6.28 111.001 158.332 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.446 ' CB ' ' O ' ' A' ' 67' ' ' PHE . 0.7 OUTLIER 173.78 -53.92 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.122 . . . . 4.96 110.383 170.872 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 61.5 mmt-85 -148.71 101.86 3.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 7.99 110.261 -169.489 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 6.8 m-70 -90.67 59.08 4.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 6.81 109.637 174.935 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -178.72 -43.75 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 9.35 109.25 -177.731 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -81.41 -75.94 1.08 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.51 1.132 . . . . 5.41 111.027 -179.588 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.4 t -161.58 -50.45 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 0.746 . . . . 5.77 110.384 176.661 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 42.03 -129.85 4.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.459 1.099 . . . . 3.91 110.985 178.679 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 82.21 -76.09 2.26 Favored Glycine 0 CA--C 1.53 1.001 0 N-CA-C 111.043 -0.823 . . . . 3.43 111.043 177.604 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 54.9 mttm 64.43 161.49 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 0.728 . . . . 5.49 109.251 -178.029 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.0 t -117.81 165.67 13.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 2.06 110.006 -178.013 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 10.2 pt -78.33 -15.11 13.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 1.7 109.303 -177.013 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 44.4 m-85 -87.54 -6.72 58.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.463 1.102 . . . . 2.61 110.947 -177.912 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 118.72 69.68 0.34 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.534 1.146 . . . . 3.06 110.965 175.597 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 83.47 -39.75 0.08 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.469 0.746 . . . . 3.18 110.304 170.279 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -153.53 174.41 14.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 4.87 109.262 178.852 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -153.91 173.26 16.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 2.53 111.012 179.465 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -65.34 179.53 0.75 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 4.67 110.304 -170.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -109.87 -161.48 0.76 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.608 1.193 . . . . 3.33 109.277 177.04 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.401 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 0.5 OUTLIER -149.12 -72.59 0.19 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 4.65 110.296 -179.369 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 87' ' ' ASN . . . . . 0.401 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 3.3 p30 179.3 172.02 0.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 2.19 109.244 -174.689 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 64.7 m-85 -117.69 42.68 2.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 1.88 111.04 177.52 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 37.0 mt -60.2 -42.3 89.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 1.26 109.323 178.188 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.577 HD11 ' HD3' ' A' ' 28' ' ' LYS . 5.2 mp -77.28 161.13 28.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 2.25 109.272 176.477 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 11.6 mtpp -134.38 179.62 6.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 3.71 109.341 -175.607 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 12.9 m80 -99.69 87.83 3.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 2.16 109.535 176.933 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.9 p -67.59 -42.46 82.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.87 110.352 -176.556 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 173.72 -144.58 7.74 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.398 1.061 . . . . 0.53 110.959 -178.077 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 150.19 38.07 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.481 1.779 . . . . 0.72 110.99 -176.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 100.32 -24.88 30.41 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.418 1.074 . . . . 2.09 111.02 178.715 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.0 mm -63.45 142.62 16.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 0.94 109.312 -177.574 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.3 tt -114.83 114.72 25.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 2.25 109.268 175.498 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 99' ' ' SER . . . . . 0.448 ' HG ' ' HD1' ' A' ' 113' ' ' PHE . 3.5 p -109.42 173.13 6.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.155 . . . . 1.98 109.968 -179.245 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 22.1 mmm -118.33 127.79 54.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 1.89 110.958 179.494 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -77.46 147.45 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 1.74 109.285 176.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 2.8 p30 -157.92 146.8 19.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 2.95 109.248 -177.041 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -105.09 19.17 21.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 2.22 109.309 -179.666 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 146.41 -165.54 28.27 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.477 1.11 . . . . 2.05 110.958 -175.151 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.98 123.91 8.25 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.441 1.759 . . . . 2.46 111.004 -179.68 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.8 m120 66.45 42.72 2.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 3.54 109.294 174.439 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 26.7 p -118.47 -2.36 11.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.556 1.16 . . . . 2.69 110.383 176.265 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 69.5 m-80 -54.82 116.77 2.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 3.8 109.284 179.053 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -116.77 37.32 3.41 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.487 1.117 . . . . 2.66 110.974 -177.424 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 15.4 m 61.53 27.64 17.1 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.486 0.757 . . . . 3.74 110.067 174.847 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.0 mp0 -91.73 73.99 5.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 4.67 110.286 173.662 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 30.4 p90 -62.41 168.35 3.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.146 . . . . 3.03 111.018 -176.153 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.517 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 16.2 t80 -150.52 112.73 4.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 5.4 110.992 -173.463 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 21.6 mt -82.48 141.59 14.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 1.38 109.361 -179.866 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 6.5 m -100.61 135.58 41.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.47 1.106 . . . . 1.57 108.31 176.262 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.6 m -116.01 15.67 16.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 1.69 110.435 171.182 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.89 176.43 3.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.417 1.073 . . . . 0.67 109.234 178.385 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 118' ' ' LYS . . . . . 0.466 ' NZ ' ' OE1' ' A' ' 120' ' ' GLU . 31.8 tttm -68.33 124.89 24.75 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.479 1.112 . . . . 3.61 109.307 178.384 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 2.2 p -126.9 78.33 1.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.429 1.081 . . . . 0.81 110.36 -178.445 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 120' ' ' GLU . . . . . 0.466 ' OE1' ' NZ ' ' A' ' 118' ' ' LYS . 10.7 pt-20 -80.53 -19.28 46.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 3.86 110.315 -173.057 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 4.8 p90 -85.31 -5.76 59.29 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.938 -1.134 . . . . 1.24 107.938 -174.879 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 96.5 mt -108.99 4.01 22.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.82 109.285 176.059 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -80.42 125.6 30.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 2.87 109.303 -178.097 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 97.63 -21.39 46.35 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.534 1.146 . . . . 2.19 111.037 179.357 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 26.9 tptp -90.04 -39.94 12.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 6.05 109.268 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 6.2 m-70 -104.79 151.52 23.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.563 1.164 . . . . 1.93 109.609 -175.915 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 85.6 t -96.86 129.83 46.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 1.17 109.281 177.83 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 70.7 t -105.62 118.06 52.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.64 109.363 179.399 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 19.7 p90 -131.93 7.67 4.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 3.43 110.977 -177.367 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -153.83 158.85 28.35 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.612 1.195 . . . . 0.79 111.007 -175.211 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -153.92 138.59 16.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 0.785 . . . . 2.6 109.316 177.56 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 74.0 t -77.0 105.76 6.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 1.21 109.25 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 6.0 ptmm? -73.2 -37.8 66.34 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.08 . . . . 3.75 109.3 175.804 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -147.45 143.36 27.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 3.01 110.278 -179.811 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 119.28 -0.74 14.43 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.467 1.104 . . . . 0.98 110.973 176.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.28 -30.47 50.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 0.789 . . . . 1.74 111.052 177.308 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.9 t-20 -66.25 -39.06 89.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 2.98 109.291 177.358 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 30.2 mm -72.49 -32.86 43.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.92 109.299 -178.78 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 37.1 t -63.99 -49.07 83.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 1.03 109.288 174.814 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -59.85 -33.5 71.87 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.561 1.163 . . . . 3.63 110.316 178.67 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -67.65 -48.56 66.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 0.86 109.236 -178.565 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 142' ' ' MET . . . . . 0.537 ' SD ' ' SG ' ' A' ' 62' ' ' CYS . 6.4 ptm -73.25 -15.78 61.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 1.71 111.021 -178.019 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -84.81 -1.03 55.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 3.96 110.288 176.435 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.88 -44.03 12.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 6.37 110.309 176.359 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 40.3 m-85 -66.78 -51.03 60.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 2.99 110.983 -177.687 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -86.93 137.26 14.63 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.536 1.147 . . . . 3.18 111.046 169.864 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 147' ' ' SER . . . . . 0.428 ' HA ' ' CG ' ' A' ' 58' ' ' PRO . 3.9 m 174.64 -67.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.753 . . . . 5.5 109.986 -160.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 33.0 ttt-85 -72.33 -70.8 0.32 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 9.85 110.289 -166.053 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.2 p-10 -105.55 47.34 0.88 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 4.19 109.318 -163.299 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 150' ' ' GLY . . . . . 0.465 ' O ' ' CB ' ' A' ' 151' ' ' LYS . . . 55.58 84.53 0.03 OUTLIER Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.466 1.104 . . . . 2.52 111.012 -178.239 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 151' ' ' LYS . . . . . 0.465 ' CB ' ' O ' ' A' ' 150' ' ' GLY . 6.4 pttt 85.83 158.82 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.558 0.799 . . . . 3.75 109.289 178.936 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 11.3 t -77.11 -172.17 2.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 3.37 110.371 -173.603 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 22.9 m -134.56 62.16 1.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 5.29 109.988 179.238 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -159.29 -151.56 0.27 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.461 1.101 . . . . 4.07 109.305 -177.003 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 97.3 mttt -123.3 85.35 2.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 4.8 109.326 -176.384 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 19.8 mt -95.74 98.19 7.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.158 . . . . 1.77 109.282 169.945 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 6.4 p -119.16 154.63 32.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 1.76 110.435 -172.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 96.7 mt -86.57 112.92 23.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.137 . . . . 1.3 109.291 177.926 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -64.04 -59.31 4.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 1.2 109.322 -179.419 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 26.0 m-20 -156.09 169.5 24.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 3.57 109.288 -177.223 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 5.6 p -129.59 161.87 29.54 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 2.7 108.278 179.751 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -137.81 171.92 23.07 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.495 1.122 . . . . 1.66 111.005 -179.062 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -147.28 115.14 6.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 3.27 110.355 -179.185 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 3.6 mt -87.63 73.26 9.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.63 109.299 -177.478 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.16 . . . . 5.45 110.193 -179.412 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.953 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.411 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.435 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.659 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.389 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.41 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.71 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 28.7 t -78.7 135.53 25.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 2.16 109.366 -173.466 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.428 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 2.29 109.27 178.586 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.511 ' O ' ' C ' ' A' ' 2' ' ' VAL . 12.5 ptt? . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.508 0.194 . . . . 10.37 110.999 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.511 ' C ' ' O ' ' A' ' 1' ' ' MET . 6.7 m 33.5 61.5 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 3.9 109.306 176.79 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 66.1 m-20 60.12 92.02 0.07 OUTLIER Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 2.76 109.219 178.437 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 164.05 34.15 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.436 1.756 . . . . 1.73 111.029 -178.482 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 28.3 m -122.1 139.07 54.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.584 1.177 . . . . 1.26 110.461 -179.45 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 6.3 m -128.96 164.96 29.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.45 109.291 -178.077 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 26.1 p90 -118.0 156.03 29.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.09 . . . . 2.83 110.999 176.304 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.494 ' CE2' HD11 ' A' ' 10' ' ' ILE . 14.2 t80 -145.81 105.57 3.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 4.2 110.946 -172.62 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.409 ' C ' HD12 ' A' ' 10' ' ' ILE . 7.5 t0 -96.44 129.35 43.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 2.11 109.297 -170.457 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.494 HD11 ' CE2' ' A' ' 8' ' ' PHE . 1.7 mp -108.2 138.87 32.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 1.44 109.268 178.594 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -120.66 125.57 48.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.95 109.334 177.811 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.517 HG22 ' CD1' ' A' ' 156' ' ' ILE . 42.3 t -108.41 99.02 7.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.605 1.191 . . . . 0.94 109.314 177.358 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 88.5 m-20 50.94 83.03 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 2.58 109.286 179.162 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.45 43.99 10.82 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.554 1.158 . . . . 1.28 111.027 174.863 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -154.98 119.69 2.56 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.562 0.801 . . . . 3.52 110.288 177.712 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.92 114.03 3.93 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.433 1.754 . . . . 0.9 111.009 178.622 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 26.9 tp -75.78 -43.82 44.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 2.27 109.349 -178.202 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 151.44 -176.3 29.94 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.51 1.131 . . . . 0.83 110.968 -178.802 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -112.15 132.1 55.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 0.772 . . . . 4.91 110.364 -177.76 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 54.3 t -84.99 -60.88 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.418 1.074 . . . . 2.94 109.23 -176.567 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 74.15 137.58 0.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 2.16 109.997 178.106 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 52.6 m-85 -133.61 163.08 30.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.569 1.168 . . . . 1.99 110.96 -178.38 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -112.72 130.28 56.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 2.3 110.288 172.015 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 33.2 mt -102.32 110.93 23.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 2.49 109.292 -174.88 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -77.19 77.5 3.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 2.39 111.026 -179.428 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.85 -19.7 57.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.89 109.351 -179.388 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.0 t70 -54.69 -42.44 71.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 2.57 109.289 -179.883 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 44.4 mttm -101.21 -38.12 8.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 3.04 109.271 -171.016 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.3 m -138.4 84.96 18.65 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.88 109.285 -177.024 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -28.71 8.95 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.453 1.764 . . . . 2.46 110.985 -176.812 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 60.1 mttp -63.93 -58.88 5.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 1.125 . . . . 4.31 109.358 -177.711 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -62.43 -38.77 91.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.586 1.179 . . . . 1.12 110.444 -178.59 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.26 -42.62 96.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 1.147 . . . . 0.77 109.251 -177.758 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 17.8 tt0 -62.62 -42.99 99.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 2.86 110.265 -176.522 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 55.3 t30 -51.02 -46.61 61.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 2.87 109.28 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 8.8 t80 -72.48 -39.45 67.7 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.142 . . . . 3.64 110.938 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.7 ttp180 -54.91 -45.07 74.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 6.39 110.32 179.416 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.76 -33.06 75.08 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.487 1.117 . . . . 0.9 109.272 -174.677 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 66.3 mt -75.18 -4.85 41.21 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.526 1.141 . . . . 1.56 109.361 -176.408 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 5.6 t -105.12 -43.56 5.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.452 1.095 . . . . 2.75 109.991 172.107 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.657 HG23 ' O ' ' A' ' 41' ' ' THR . 9.8 t -138.73 86.1 2.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 4.58 110.356 176.642 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' GLY . . . . . 0.571 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -146.99 86.92 0.16 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 3.46 110.974 -175.607 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 48.5 mm-40 -59.13 -23.51 62.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 0.808 . . . . 6.81 110.317 166.65 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.15 -25.19 17.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 4.01 109.301 179.533 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' GLY . . . . . 0.668 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -122.23 15.54 8.75 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 5.31 111.028 -170.65 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.668 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 28.2 p90 44.11 -174.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 2.95 110.941 -179.688 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -114.71 167.24 12.27 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.445 1.091 . . . . 2.6 111.001 -176.118 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.505 ' O ' ' C ' ' A' ' 49' ' ' LYS . 0.9 OUTLIER -62.75 -67.6 0.41 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 0.751 . . . . 7.61 110.998 -178.977 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 49' ' ' LYS . . . . . 0.505 ' C ' ' O ' ' A' ' 48' ' ' TYR . 40.4 mttm 28.34 47.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 2.81 109.302 -172.354 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.47 ' O ' ' C ' ' A' ' 51' ' ' SER . . . -74.06 71.98 1.4 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.464 1.102 . . . . 4.21 110.998 178.828 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' SER . . . . . 0.47 ' C ' ' O ' ' A' ' 50' ' ' GLY . 50.0 m -33.57 126.43 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 0.778 . . . . 5.13 109.99 179.385 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 79.43 -168.06 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 4.35 108.321 174.445 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 11.6 p90 -150.82 163.23 39.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 7.43 111.002 -173.399 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 76.3 m80 -63.48 -85.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.614 1.197 . . . . 3.12 109.669 177.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -166.47 135.62 3.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 4.04 110.241 178.038 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 38.8 mt -101.25 135.26 38.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 1.16 109.272 -175.747 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.416 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 66.9 mt -127.33 128.23 24.09 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.95 109.242 174.283 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' PRO . . . . . 0.416 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -74.99 127.15 10.46 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.448 1.762 . . . . 1.02 111.007 -177.36 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 77.26 44.41 13.55 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.552 1.158 . . . . 0.85 110.975 178.396 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.476 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 3.5 t80 -155.48 -66.79 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.587 0.816 . . . . 1.98 110.992 173.45 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.476 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -174.69 164.03 3.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 1.38 111.076 -176.418 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 86.0 m -131.91 171.09 13.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 2.4 108.325 172.034 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 1.6 pm0 -161.98 172.88 15.25 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.111 . . . . 5.93 110.328 177.598 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -81.08 -128.26 0.87 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.495 1.122 . . . . 3.59 111.004 177.948 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -152.67 -168.86 17.27 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.988 -0.845 . . . . 3.06 110.988 -174.07 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -91.32 171.6 9.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.413 0.713 . . . . 5.53 109.309 177.574 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 25.4 t80 -137.8 -63.3 0.58 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 5.11 110.965 -179.41 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -101.68 -27.29 13.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 5.03 110.407 -174.342 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.418 ' HB2' ' C ' ' A' ' 74' ' ' GLY . 0.1 OUTLIER -85.74 -43.38 13.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 10.26 110.297 -171.837 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.459 ' O ' ' CB ' ' A' ' 71' ' ' ASN . 0.4 OUTLIER 56.61 92.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 4.66 109.597 176.847 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.459 ' CB ' ' O ' ' A' ' 70' ' ' HIS . 15.2 t-20 82.41 -52.16 0.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 5.31 109.293 172.932 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 72' ' ' GLY . . . . . 0.43 ' C ' ' HG1' ' A' ' 73' ' ' THR . . . -43.34 -57.36 4.37 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.448 1.093 . . . . 4.81 111.019 -177.844 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.516 HG23 ' O ' ' B' ' 206' ' ' ABA . 23.4 m -152.03 -68.87 0.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 0.783 . . . . 4.07 110.403 -179.823 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' GLY . . . . . 0.418 ' C ' ' HB2' ' A' ' 69' ' ' ARG . . . -175.69 -80.11 0.05 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.535 1.147 . . . . 3.88 110.983 -179.391 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -159.4 -160.7 10.62 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 110.995 -0.842 . . . . 2.38 110.995 -172.496 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 67.9 mttt -128.77 171.06 12.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 0.763 . . . . 4.94 109.322 -179.343 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 7.9 p -115.0 168.41 9.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 2.44 110.01 179.436 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 3.9 pt -68.1 -22.83 28.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 2.57 109.285 179.353 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 74.4 m-85 -89.56 -8.48 52.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.528 1.143 . . . . 2.98 110.979 -177.574 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 139.17 -178.42 19.53 Favored Glycine 0 CA--C 1.528 0.88 0 O-C-N 124.486 1.116 . . . . 2.86 111.044 179.235 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 30.3 tt0 -54.29 -34.78 61.63 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.417 0.716 . . . . 3.39 110.356 177.417 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 27.2 mttp -144.27 162.8 35.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 4.02 109.339 177.716 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 17.4 p90 -162.97 158.17 21.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.145 . . . . 2.17 111.059 169.931 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.2 pm0 -60.29 164.97 3.83 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 3.35 110.263 -169.239 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -94.27 148.42 22.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 3.29 109.313 177.529 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 4.6 mp0 -72.4 -73.99 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 4.27 110.329 -174.229 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 15.8 p30 -168.61 177.88 4.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.158 . . . . 2.22 109.324 -175.466 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 69.4 m-85 -118.37 41.15 3.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 2.09 111.046 177.699 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 77.7 mt -60.93 -44.65 98.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.128 . . . . 0.85 109.273 178.659 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mp -81.13 165.97 21.1 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.503 1.127 . . . . 2.23 109.284 178.933 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 24.4 pttm -143.35 -179.94 6.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 4.82 109.21 -177.042 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 9.2 m80 -97.14 96.0 8.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 2.11 109.612 179.083 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 18.3 p -74.78 -41.29 60.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.88 110.408 -177.887 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 171.47 -140.55 5.93 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.476 1.11 . . . . 0.51 111.068 -179.508 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 153.12 41.53 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.469 1.773 . . . . 0.68 111.035 -178.668 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 83.45 29.72 32.24 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.511 1.132 . . . . 0.74 111.021 176.669 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.6 mm -117.27 133.15 64.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 0.763 . . . . 0.78 109.285 -177.041 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 6.2 tt -97.6 102.23 13.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 2.11 109.26 -179.75 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 12.8 t -104.43 174.39 5.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 1.8 110.027 -173.791 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 5.7 tpt -126.45 140.0 52.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.155 . . . . 2.2 111.037 -174.088 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 101' ' ' ALA . . . . . 0.438 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -95.69 -96.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 2.73 109.306 -172.572 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 102' ' ' ASN . . . . . 0.438 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 8.0 m-20 78.66 120.55 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.413 1.07 . . . . 4.4 109.289 177.753 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -78.78 59.86 2.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 1.52 109.34 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 117.54 -178.54 17.04 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.444 1.09 . . . . 1.24 110.99 -178.833 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 136.25 20.05 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.445 1.761 . . . . 1.48 110.994 179.401 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 63.1 40.24 9.22 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.567 1.167 . . . . 3.06 109.294 171.66 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 9.5 p -118.54 1.35 11.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 2.96 110.443 170.415 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 108' ' ' ASN . . . . . 0.446 ' OD1' ' C ' ' A' ' 108' ' ' ASN . 13.8 t-20 -58.18 115.41 2.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.142 . . . . 4.52 109.329 179.71 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -121.75 -61.67 0.22 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.49 1.119 . . . . 2.57 110.968 175.009 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 3.7 m -167.26 77.82 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 0.783 . . . . 3.21 109.975 175.656 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 5.4 pm0 -154.35 98.71 2.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 5.27 110.307 -176.678 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -123.92 150.16 45.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 4.18 110.998 -178.02 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 29.8 m-85 -130.55 133.2 46.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 5.08 111.019 -174.619 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 3.9 mt -94.87 131.26 42.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 1.07 109.31 -179.116 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 64.7 m -94.16 136.62 34.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 1.36 108.314 -175.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 36.0 p -111.68 20.39 17.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 2.39 110.48 176.814 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.75 170.28 3.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.67 109.27 -172.13 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 31.3 tttp -80.0 85.56 5.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 3.89 109.309 -176.647 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 72.9 p -93.44 85.34 4.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 1.09 110.381 175.73 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -103.74 14.77 30.29 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.449 1.093 . . . . 2.75 110.293 -170.189 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 17.1 p90 -100.46 1.77 41.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 1.07 107.994 173.238 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 122' ' ' LEU . . . . . 0.75 HD22 ' HN2' ' B' ' 204' ' ' MVA . 20.2 mt -111.13 -7.55 14.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 1.4 109.287 175.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 37.7 t70 -51.83 -61.41 2.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.424 1.078 . . . . 2.3 109.317 -163.17 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -77.83 -8.38 87.28 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.46 1.1 . . . . 1.99 111.03 -170.649 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.3 mmmm -101.29 -8.52 22.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 5.44 109.357 -176.323 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -125.09 170.69 10.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 2.08 109.593 -175.37 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 2.2 t -125.67 137.76 56.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 1.08 109.337 179.762 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 3.2 t -115.88 134.16 60.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.8 109.278 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 21.0 p90 -153.75 28.82 0.48 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 3.44 110.982 -173.903 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 176.21 174.83 43.06 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.546 1.154 . . . . 0.69 111.042 178.562 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 10.4 pttp -153.2 170.91 19.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 0.734 . . . . 3.32 109.352 179.744 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 70.6 t -79.23 143.91 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 1.31 109.322 176.202 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 19.5 ttpt -87.85 -76.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 5.59 109.304 -178.552 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 51.7 mt-10 -148.84 55.76 1.01 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 2.97 110.276 -176.881 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -144.05 26.53 2.04 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.442 1.089 . . . . 0.92 110.978 -176.768 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 88.7 mmm -59.92 -39.52 85.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 0.756 . . . . 1.92 111.021 178.856 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -63.84 -37.17 86.39 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.541 1.151 . . . . 3.05 109.29 -179.258 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 32.6 mm -70.92 -40.76 76.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.13 . . . . 1.14 109.32 -177.03 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 42.6 t -66.82 -46.38 85.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.88 109.275 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -67.4 -39.73 85.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 3.57 110.23 -176.098 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.53 -35.26 72.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.457 1.098 . . . . 1.38 109.249 178.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 16.8 ttp -61.79 -26.33 68.03 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.415 1.072 . . . . 1.71 110.987 -176.838 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 76.2 mt-10 -69.0 -21.1 64.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 2.74 110.267 -176.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 7.5 ptm180 -65.11 -22.82 67.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 7.16 110.302 -177.121 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 41.0 m-85 -86.34 -25.75 25.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 3.37 111.021 179.269 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -65.48 168.78 30.32 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.454 1.096 . . . . 2.05 111.009 176.206 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 11.3 m -153.98 -77.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 0.77 . . . . 3.49 109.995 -177.241 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 54.8 ttm-85 -167.46 -44.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 6.91 110.249 -170.668 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 9.7 p30 -65.21 -14.02 59.65 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.503 1.127 . . . . 3.19 109.287 -179.198 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 99.89 -36.56 4.03 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.498 1.123 . . . . 2.75 110.989 171.11 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 151' ' ' LYS . . . . . 0.419 ' O ' ' C ' ' A' ' 152' ' ' THR . 5.5 tppt? -102.38 51.93 0.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.564 0.803 . . . . 4.71 109.356 -173.633 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 152' ' ' THR . . . . . 0.419 ' C ' ' O ' ' A' ' 151' ' ' LYS . 48.1 p 38.17 -149.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 3.07 110.408 177.372 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 93.6 p -133.52 17.58 3.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 3.58 110.065 169.673 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 88.8 mttt -139.37 -119.41 0.13 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 4.62 109.218 -178.406 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 21.9 tttp -157.43 137.17 12.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 4.92 109.322 179.074 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 156' ' ' ILE . . . . . 0.517 ' CD1' HG22 ' A' ' 12' ' ' VAL . 19.4 mm -124.98 96.68 3.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.578 1.174 . . . . 1.7 109.308 179.281 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 55.5 p -109.01 142.13 40.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 1.68 110.437 -171.489 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 77.6 mt -73.22 115.95 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 2.04 109.304 170.163 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -75.91 -62.3 1.64 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 1.43 109.294 179.334 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 21.4 m-20 -158.3 164.91 35.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.133 . . . . 3.55 109.31 -176.71 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.9 p -150.03 152.22 34.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 2.0 108.248 177.806 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -174.2 169.2 42.18 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.53 1.144 . . . . 1.53 110.989 -179.355 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 32.5 tt0 -91.68 143.65 26.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 0.758 . . . . 3.01 110.253 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 20.7 mt -86.46 63.29 7.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.105 . . . . 2.89 109.226 178.214 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.102 . . . . 6.9 110.311 -179.087 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.738 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.426 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.409 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.422 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.426 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.644 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.406 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.439 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.713 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 41.8 t -88.44 139.38 17.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 1.36 109.291 -169.859 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.438 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.564 1.165 . . . . 1.53 109.366 -179.421 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 72.9 mtm . . . . . 0 N--CA 1.453 -0.293 0 CA-C-O 120.524 0.202 . . . . 8.89 110.971 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 9.2 p -157.55 148.06 10.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 5.02 109.265 -179.044 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -142.69 80.28 14.33 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.551 1.157 . . . . 3.68 109.284 -179.088 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 142.88 28.68 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.553 1.818 . . . . 1.76 111.071 -178.635 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 91.0 m -84.07 156.45 22.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 1.47 110.391 -174.422 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 10.4 m -126.9 131.62 70.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 1.37 109.309 168.81 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 24.0 p90 -90.5 143.73 26.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.102 . . . . 2.76 110.965 -174.011 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -138.53 112.39 8.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 3.1 110.975 179.875 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.447 ' HB3' ' HB3' ' A' ' 159' ' ' ALA . 9.9 t0 -95.81 127.6 41.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 2.35 109.338 -175.247 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.7 mp -102.48 135.79 37.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 1.4 109.334 -177.733 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -128.15 122.36 31.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 1.3 109.335 175.095 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.422 HG23 HD23 ' A' ' 17' ' ' LEU . 52.1 t -107.42 102.41 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 1.34 109.256 -179.033 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 46.24 83.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 2.86 109.238 -176.041 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.54 46.24 8.7 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.446 1.091 . . . . 2.11 111.036 174.818 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -153.73 104.13 2.51 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.531 0.783 . . . . 4.18 110.298 177.15 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 114.84 4.12 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.469 1.773 . . . . 1.4 110.992 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.422 HD23 HG23 ' A' ' 12' ' ' VAL . 4.5 mm? -74.22 -44.85 51.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 2.1 109.25 178.804 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 151.08 -168.14 30.7 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.518 1.136 . . . . 1.18 111.024 -177.32 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtt-85 -112.24 126.33 55.12 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.485 0.756 . . . . 4.63 110.299 -176.377 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 75.8 t -84.2 -66.06 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 3.01 109.247 -176.875 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.1 m 79.49 133.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.137 . . . . 2.11 110.003 171.723 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -122.32 133.47 54.67 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.48 1.113 . . . . 2.74 111.023 179.203 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -61.96 -19.33 62.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 3.64 110.309 -175.403 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.6 mp 42.64 91.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 2.81 109.309 -170.409 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -71.57 73.39 0.76 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.098 . . . . 2.3 111.034 176.821 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.38 -20.13 59.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 1.3 109.261 -179.516 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 15.3 t0 -59.97 -36.01 76.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 2.76 109.251 -179.471 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.7 mptt -89.21 -44.93 9.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 3.94 109.326 -176.003 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.7 m -137.11 83.83 26.43 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 1.1 109.264 -176.639 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -31.71 5.99 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.549 1.815 . . . . 2.36 111.03 -177.721 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.01 -38.22 82.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 4.87 109.272 -175.46 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 22.6 m -75.6 -41.38 54.62 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 1.11 110.322 179.423 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.16 -31.07 72.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 1.14 109.271 179.794 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 42.3 tt0 -44.82 -55.51 5.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 4.2 110.265 -177.724 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.5 m120 -52.03 -63.59 1.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 2.96 109.314 -177.749 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' PHE . . . . . 0.505 ' CD2' ' CE2' ' A' ' 129' ' ' PHE . 70.7 m-85 -61.16 -28.94 69.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 5.84 111.005 -172.323 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 24.0 tpp180 -64.41 -46.78 81.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.091 . . . . 5.33 110.267 176.144 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -63.88 -38.09 89.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 1.23 109.3 177.869 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 78.5 mt -66.17 -37.6 86.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.435 1.085 . . . . 1.59 109.336 -177.754 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 38.0 t -58.79 -58.19 9.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 2.42 109.997 -175.167 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.3 m -79.42 -26.19 41.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 2.56 110.386 -178.892 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' GLY . . . . . 0.527 ' O ' ' C ' ' A' ' 43' ' ' GLU . . . 109.08 -62.87 0.28 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.464 1.103 . . . . 2.87 111.001 -172.94 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' GLU . . . . . 0.527 ' C ' ' O ' ' A' ' 42' ' ' GLY . 35.2 mt-10 29.52 66.44 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 0.748 . . . . 7.46 110.317 178.64 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.499 ' HB3' ' O ' ' A' ' 43' ' ' GLU . 8.5 ttpt 77.94 -41.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 4.0 109.276 171.915 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' GLY . . . . . 0.629 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -93.07 37.88 3.29 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.502 1.126 . . . . 4.87 111.014 -167.239 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.629 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 36.3 p90 45.85 -170.18 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 0.768 . . . . 2.83 111.057 173.82 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -166.6 176.47 41.73 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.541 1.15 . . . . 2.63 110.993 -178.704 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 14.4 m-30 -94.91 68.39 3.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 0.756 . . . . 7.34 110.999 -177.579 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' LYS . . . . . 0.407 ' NZ ' ' O ' ' A' ' 159' ' ' ALA . 25.3 tptt -116.29 98.77 6.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 3.64 109.283 177.354 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 133.19 -16.49 4.66 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.497 1.123 . . . . 3.26 110.999 -179.139 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.2 p -62.37 166.49 5.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 0.766 . . . . 4.05 109.985 179.406 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' CYS . . . . . 0.662 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 7.5 p -142.18 92.86 2.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 4.36 108.323 -177.842 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.662 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 32.2 p90 47.02 -177.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 7.85 111.065 175.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 21.1 t-160 -160.78 -58.65 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 3.01 109.661 -173.428 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -155.2 133.62 11.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 4.9 110.296 175.105 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 12.1 mt -138.66 123.53 22.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.42 1.075 . . . . 0.85 109.323 -177.761 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.419 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 85.8 mt -127.85 131.43 23.8 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.49 1.119 . . . . 0.99 109.325 174.896 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.0 123.44 7.89 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.487 1.782 . . . . 0.91 111.004 -178.849 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 78.23 43.31 13.47 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.521 1.138 . . . . 0.69 111.02 174.671 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 5.0 t80 -163.07 -69.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 0.75 . . . . 1.9 111.007 176.807 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.454 ' C ' ' SD ' ' A' ' 61' ' ' MET . 4.5 tmm? -156.7 143.82 18.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.1 . . . . 1.63 111.034 -167.638 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 48.4 t -118.78 101.45 8.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 2.33 108.289 173.549 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 48.1 tp60 -87.03 100.04 12.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.122 . . . . 4.92 110.341 178.572 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -105.06 -20.67 9.57 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.497 1.123 . . . . 3.1 111.049 -175.358 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -55.59 139.73 41.79 Favored Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.068 -0.813 . . . . 3.12 111.068 179.115 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -151.52 173.73 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 6.66 109.321 -173.658 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 2.6 t80 -161.5 -60.49 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 5.45 110.977 176.906 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.54 HG22 ' N ' ' A' ' 69' ' ' ARG . 0.3 OUTLIER -142.87 -57.09 0.43 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.528 1.143 . . . . 4.0 110.426 -166.329 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.54 ' N ' HG22 ' A' ' 68' ' ' THR . 14.6 mmt180 -84.25 -54.04 5.08 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.118 . . . . 7.97 110.259 -169.674 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 3.1 m-70 67.98 22.57 8.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 6.1 109.576 -176.522 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 13.2 t30 -111.43 -46.01 3.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.388 1.055 . . . . 6.3 109.279 -176.186 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -163.32 -59.08 0.02 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.428 1.08 . . . . 4.85 110.998 -175.883 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 88.3 m -98.42 -107.29 0.19 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 0.766 . . . . 3.77 110.399 179.619 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 78.47 -54.34 4.01 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.495 1.122 . . . . 2.75 111.034 177.363 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.25 105.78 0.33 Allowed Glycine 0 CA--C 1.529 0.907 0 N-CA-C 111.005 -0.838 . . . . 2.91 111.005 -171.229 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 3.5 mppt? -94.35 -172.67 2.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.436 0.727 . . . . 5.32 109.278 165.854 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 11.2 p -135.49 170.5 15.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 2.89 110.027 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 7.5 pt -81.42 -16.75 12.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.408 1.068 . . . . 1.94 109.352 -175.194 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 27.9 m-85 -89.64 -9.04 51.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.41 1.069 . . . . 3.22 111.039 -177.903 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 152.48 -67.01 0.33 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.521 1.138 . . . . 3.0 110.989 177.269 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 20.8 tt0 -156.24 -45.74 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.749 . . . . 3.8 110.365 -179.16 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.408 ' HA ' ' O ' ' A' ' 108' ' ' ASN . 1.8 mppt? -135.89 173.82 11.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 3.58 109.308 173.173 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' PHE . . . . . 0.536 ' CD2' ' O ' ' A' ' 84' ' ' GLU . 13.4 p90 -170.56 156.67 5.49 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.528 1.142 . . . . 2.4 110.946 174.47 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.536 ' O ' ' CD2' ' A' ' 83' ' ' PHE . 47.0 mt-10 -64.58 162.2 16.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 4.14 110.3 -173.52 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 85' ' ' ASP . . . . . 0.419 ' CG ' ' N ' ' A' ' 86' ' ' GLU . 3.0 t70 -96.79 -90.16 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 5.72 109.239 -179.818 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.419 ' N ' ' CG ' ' A' ' 85' ' ' ASP . 1.8 mt-10 174.53 -67.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 4.4 110.339 -173.561 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -179.11 163.88 1.36 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 2.95 109.387 -176.5 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 43.5 m-85 -99.98 47.07 0.95 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 1.89 111.001 177.064 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 48.0 mt -61.92 -31.56 51.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 1.0 109.33 178.036 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.401 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.9 mm? -76.99 171.28 15.05 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.576 1.173 . . . . 2.65 109.384 -178.804 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 14.6 mtpp -140.63 179.09 6.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.163 . . . . 3.08 109.263 178.928 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 92' ' ' HIS . . . . . 0.473 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 2.0 m80 -113.24 93.74 4.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 2.22 109.55 179.666 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.7 p -68.99 -42.73 76.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.9 110.444 -177.069 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 170.08 -137.43 4.47 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.489 1.118 . . . . 0.56 110.963 -179.196 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 152.59 40.7 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.443 1.76 . . . . 0.62 110.962 -179.236 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 88.54 15.64 59.78 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.507 1.129 . . . . 1.13 111.069 178.129 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 8.1 mm -104.86 120.41 55.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 0.86 109.234 -178.393 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 8.6 tt -89.29 103.0 15.66 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.425 1.078 . . . . 2.12 109.271 179.651 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 18.7 t -111.21 159.41 17.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 1.83 110.012 -176.485 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 25.4 mtp -98.09 154.31 17.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 1.62 110.968 -178.874 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 101' ' ' ALA . . . . . 0.426 ' O ' ' HB2' ' A' ' 102' ' ' ASN . . . -85.13 -91.25 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 2.94 109.297 -177.613 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 102' ' ' ASN . . . . . 0.426 ' HB2' ' O ' ' A' ' 101' ' ' ALA . 3.5 m-20 77.96 114.13 0.07 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 4.11 109.36 170.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -80.51 56.8 2.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 1.46 109.33 -178.222 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 117.68 -176.14 16.03 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.484 1.115 . . . . 1.54 111.041 -177.186 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 128.68 11.69 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.454 1.765 . . . . 2.39 111.03 -178.772 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 22.4 m-20 63.33 41.14 7.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 3.92 109.299 175.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 107' ' ' THR . . . . . 0.416 ' O ' ' C ' ' A' ' 108' ' ' ASN . 10.0 p -119.98 13.6 12.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 2.89 110.414 173.037 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 108' ' ' ASN . . . . . 0.581 ' C ' ' ND2' ' A' ' 108' ' ' ASN . 0.2 OUTLIER -35.78 128.14 0.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 5.21 109.31 172.491 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -125.81 20.42 6.42 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.453 1.096 . . . . 3.25 111.024 173.815 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 2.3 m 66.48 35.72 5.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 0.778 . . . . 3.22 109.916 178.576 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 22.5 tt0 -118.56 107.29 13.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 5.48 110.34 175.842 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 46.7 p90 -111.46 162.65 14.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.552 1.157 . . . . 2.74 110.952 -179.538 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 43.7 p90 -139.69 142.15 36.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 5.22 111.03 178.067 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 22.5 mt -85.98 107.69 16.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 1.2 109.28 -179.505 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -71.64 118.77 14.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 1.95 108.24 179.49 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -103.47 25.43 9.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.41 110.409 -178.311 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -171.01 172.0 5.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.65 109.299 178.858 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 52.8 tttp -81.19 120.31 24.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 4.19 109.264 179.662 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 67.7 p -127.16 90.25 3.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 1.1 110.417 179.3 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -77.39 -13.66 59.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 3.59 110.317 -173.775 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 10.2 p90 -85.89 -9.74 56.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.84 108.035 -176.874 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.7 mt -102.9 -17.91 15.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.437 1.086 . . . . 0.83 109.345 175.726 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 13.1 t70 -57.84 -59.1 5.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 2.14 109.351 -171.617 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -87.27 59.34 4.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.469 1.106 . . . . 2.35 111.004 -174.495 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -172.7 -50.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 0.78 . . . . 4.62 109.2 -176.822 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 56.8 m-70 -94.7 163.71 13.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 2.4 109.579 -169.801 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 40.6 t -99.66 152.88 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.89 109.296 -177.489 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 128' ' ' VAL . . . . . 0.473 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 16.0 t -134.47 120.79 34.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.604 1.19 . . . . 0.88 109.285 174.087 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.505 ' CE2' ' CD2' ' A' ' 36' ' ' PHE . 20.0 p90 -129.87 2.4 4.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 3.73 110.992 -177.019 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -144.48 157.36 27.18 Favored Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.505 1.128 . . . . 1.43 111.038 -172.482 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 16.2 tttm -148.07 138.33 22.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 0.795 . . . . 2.84 109.269 177.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 78.3 t -79.78 125.63 38.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 1.06 109.267 179.019 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 8.1 ptmt -97.87 -31.68 12.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 4.74 109.327 -178.443 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 32.7 mt-10 -149.54 167.59 25.87 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.438 1.087 . . . . 2.99 110.235 -177.904 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 135' ' ' GLY . . . . . 0.401 ' HA2' HD13 ' A' ' 138' ' ' ILE . . . 78.21 27.13 58.48 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.529 1.143 . . . . 1.12 111.013 171.356 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.26 -34.77 77.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 0.803 . . . . 1.4 111.058 175.151 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 137' ' ' ASN . . . . . 0.466 ' OD1' HD12 ' A' ' 138' ' ' ILE . 10.4 p30 -84.32 -22.12 30.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 2.85 109.252 -179.1 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 138' ' ' ILE . . . . . 0.466 HD12 ' OD1' ' A' ' 137' ' ' ASN . 1.1 mp -69.26 -41.16 81.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 1.36 109.339 173.875 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 18.7 t -62.13 -47.94 90.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.14 . . . . 1.41 109.304 175.269 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -56.42 -42.91 78.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 4.78 110.301 -179.433 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.48 -35.5 68.03 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.45 1.094 . . . . 1.51 109.305 -178.095 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 35.8 ttp -84.48 -26.35 28.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 2.49 111.002 179.334 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -74.86 -29.48 61.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 2.73 110.283 -176.509 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -74.62 -6.4 48.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 8.1 110.279 -174.731 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 27.5 m-85 -101.42 6.62 42.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 3.15 111.035 177.358 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 146' ' ' GLY . . . . . 0.438 ' O ' ' CB ' ' A' ' 147' ' ' SER . . . -104.86 160.35 15.42 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.567 1.167 . . . . 1.94 111.036 171.605 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 147' ' ' SER . . . . . 0.438 ' CB ' ' O ' ' A' ' 146' ' ' GLY . 1.0 OUTLIER 160.01 178.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 0.804 . . . . 3.57 110.0 -171.803 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 60.2 ttp180 63.98 -85.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.572 1.17 . . . . 11.53 110.341 169.152 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 149' ' ' ASN . . . . . 0.418 ' N ' ' O ' ' A' ' 147' ' ' SER . 24.1 p-10 -100.77 -3.17 30.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.45 1.094 . . . . 3.99 109.378 -171.302 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 80.26 24.41 59.28 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.52 1.137 . . . . 3.05 111.003 -179.654 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 17.9 mtpp -130.99 167.85 18.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.548 0.793 . . . . 5.41 109.277 177.174 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -60.09 142.89 53.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.412 1.07 . . . . 3.6 110.409 -176.278 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 15.7 m -90.94 -5.7 55.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 4.08 110.032 174.319 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 17.6 ptmt -142.98 -152.86 0.43 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 5.04 109.308 179.152 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 60.4 mttm -111.24 108.81 18.57 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.404 1.065 . . . . 4.92 109.295 -171.066 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 156' ' ' ILE . . . . . 0.424 HD12 ' N ' ' A' ' 156' ' ' ILE . 1.7 mp -100.32 135.97 33.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 2.05 109.294 176.469 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 42.2 p -134.56 141.48 46.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 2.57 110.421 179.725 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 40.1 mt -86.09 117.36 30.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.579 1.174 . . . . 1.6 109.344 176.561 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 159' ' ' ALA . . . . . 0.447 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . . . -69.56 -51.61 33.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 1.6 109.305 -174.697 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 -175.94 156.68 1.8 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 3.82 109.27 179.193 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 19.2 m -140.32 163.04 33.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 2.41 108.345 176.425 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 173.13 -174.66 45.99 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.468 1.105 . . . . 1.27 110.974 177.424 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.0 tm0? -99.16 139.57 34.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 0.717 . . . . 3.98 110.263 -174.271 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 78.6 mt -93.42 107.64 19.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 1.41 109.328 174.937 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 12.4 pt-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 7.0 110.296 177.96 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.878 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.389 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.413 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.405 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.406 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.688 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.373 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.737 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 40.1 t -52.71 134.08 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 1.34 109.259 -175.547 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.433 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 1.46 109.334 179.454 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 22.4 ptt? . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.471 0.176 . . . . 11.98 111.017 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 33.2 m -134.68 159.25 41.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 6.56 109.379 -179.868 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 60.1 m-80 -77.31 149.19 78.71 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.552 1.157 . . . . 2.89 109.281 179.85 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 167.53 26.84 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.481 1.779 . . . . 1.87 110.945 177.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 23.7 m -115.62 159.2 21.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 1.59 110.455 -172.121 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.5 m -137.25 173.28 13.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 1.42 109.317 174.519 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 7.1 p90 -166.53 154.46 10.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 2.51 111.024 179.465 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' ' CE1' ' A' ' 22' ' ' PHE . 47.4 p90 -160.99 160.04 30.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 3.92 111.024 173.343 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 19.5 t70 -96.88 146.33 25.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 2.55 109.311 -173.032 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.513 HD12 ' N ' ' A' ' 10' ' ' ILE . 4.0 mp -111.45 121.86 64.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 1.53 109.325 174.668 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -111.53 126.58 55.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.57 1.169 . . . . 1.02 109.293 -177.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 54.6 t -103.29 97.92 6.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 1.23 109.281 176.559 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 53.6 82.41 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 2.92 109.29 178.456 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.19 40.65 14.37 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.491 1.119 . . . . 1.78 110.97 174.233 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -153.65 122.52 3.14 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.557 0.798 . . . . 3.01 110.226 176.746 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.05 117.26 4.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.551 1.816 . . . . 1.19 110.977 179.217 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 39.2 tp -77.3 -40.78 43.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.128 . . . . 2.02 109.299 -177.897 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 158.85 175.92 30.31 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.405 1.066 . . . . 0.79 110.893 178.208 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.33 139.96 31.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 0.751 . . . . 5.08 110.401 -177.33 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 26.0 t -129.67 139.35 51.87 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.52 1.137 . . . . 2.08 109.302 175.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -117.2 153.94 31.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.414 1.071 . . . . 1.61 110.062 -179.182 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.56 ' CE1' ' CE2' ' A' ' 8' ' ' PHE . 32.3 m-85 -142.11 162.18 36.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.472 1.107 . . . . 2.11 111.05 179.326 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 17.8 pt-20 -128.86 149.74 50.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 2.6 110.304 176.658 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -104.14 165.48 11.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 2.22 109.242 -176.225 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -115.3 70.43 0.74 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.417 1.073 . . . . 2.17 111.001 172.672 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.57 -22.1 61.78 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 1.01 109.341 -179.057 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.2 t70 -60.81 -40.92 94.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 2.45 109.303 -179.247 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 30.2 mttp -101.2 -43.01 6.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.513 1.133 . . . . 3.12 109.262 -172.144 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -136.26 83.31 32.89 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.453 1.096 . . . . 1.0 109.366 -175.453 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.01 -28.86 8.78 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.57 1.826 . . . . 2.3 111.016 179.214 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 8.9 ttmm -66.85 -50.13 63.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 3.94 109.269 -175.664 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.4 m -63.56 -37.09 85.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.29 110.364 179.397 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.19 -35.74 81.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.47 1.107 . . . . 0.94 109.307 178.634 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -59.4 -48.27 82.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 2.61 110.256 -179.244 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.3 t30 -81.79 54.77 2.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 3.36 109.328 -179.096 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -172.47 -48.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 3.27 110.934 -178.53 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 21.3 tpp85 -59.41 -41.55 89.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.595 1.184 . . . . 5.54 110.292 174.154 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.31 -36.71 78.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.91 109.305 -177.47 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 32.2 mt -81.06 -24.89 37.5 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.546 1.154 . . . . 1.24 109.239 -174.227 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 64.0 m -65.28 -53.32 45.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 2.65 110.022 -179.105 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 14.7 t -87.8 -16.58 33.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 2.57 110.416 177.37 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 43' ' ' GLU . . . 94.36 -60.13 1.89 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.494 1.121 . . . . 2.67 110.999 173.872 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 42' ' ' GLY . 1.8 pt-20 27.51 64.92 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 0.739 . . . . 7.44 110.234 -177.216 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt 170.23 -31.35 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 4.2 109.266 -178.061 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 129.32 -32.66 3.19 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.504 1.128 . . . . 5.24 111.002 177.484 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 36.7 p90 -117.96 -171.44 2.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 0.781 . . . . 2.83 111.024 -175.211 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.571 ' O ' ' N ' ' A' ' 49' ' ' LYS . . . 103.3 128.02 6.24 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.45 1.094 . . . . 2.71 111.027 179.405 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.505 ' HB2' ' O ' ' A' ' 47' ' ' GLY . 7.2 m-85 62.97 -69.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.396 0.703 . . . . 6.96 111.029 174.43 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 49' ' ' LYS . . . . . 0.571 ' N ' ' O ' ' A' ' 47' ' ' GLY . 16.6 ttmm -64.85 81.48 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 2.79 109.294 -179.706 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.406 ' N ' ' O ' ' A' ' 48' ' ' TYR . . . 172.72 56.96 0.05 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.516 1.135 . . . . 2.72 110.973 179.782 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' SER . . . . . 0.403 ' HA ' HG22 ' A' ' 157' ' ' THR . 2.5 m 72.67 164.31 0.28 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.568 0.805 . . . . 5.06 110.015 -176.838 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 46.3 t -167.29 76.43 0.16 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 6.94 108.282 -177.605 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 46.0 p90 -145.84 154.58 42.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.43 1.081 . . . . 8.48 111.013 173.026 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -168.86 -76.01 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 3.49 109.545 -177.871 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 61.7 mtt85 -148.36 130.31 15.28 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.578 1.174 . . . . 4.92 110.289 -178.713 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 15.3 mt -130.6 125.17 58.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.86 109.269 178.761 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 78.2 mt -129.27 129.23 23.29 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.95 109.347 178.163 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 124.59 8.76 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.47 1.774 . . . . 0.93 111.047 -178.145 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.78 48.92 8.25 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.435 1.085 . . . . 0.79 110.975 178.629 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.415 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.9 t80 -156.9 -65.5 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 0.768 . . . . 1.92 110.965 173.524 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.415 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.9 160.3 6.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 1.68 111.018 -178.463 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 35.5 m -120.75 157.41 29.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 2.22 108.343 171.669 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.446 ' HG2' ' CE2' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -168.17 174.99 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.57 1.169 . . . . 5.31 110.3 -175.602 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 159.68 149.69 5.61 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.447 1.092 . . . . 2.52 111.008 176.661 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 158.99 54.66 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.022 -0.831 . . . . 2.22 111.022 178.181 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 11.7 p-10 -81.96 143.89 31.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 0.753 . . . . 6.89 109.32 178.544 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.506 ' O ' HG22 ' A' ' 68' ' ' THR . 87.3 t80 -168.23 101.67 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 5.17 111.062 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.583 ' O ' HG23 ' A' ' 68' ' ' THR . 0.5 OUTLIER 79.67 15.51 0.89 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 4.52 110.352 161.613 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 2.4 ttp180 -161.65 -50.2 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.538 1.149 . . . . 8.38 110.326 176.047 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.496 ' O ' ' CB ' ' A' ' 71' ' ' ASN . 35.0 m80 69.57 110.99 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 4.79 109.641 -178.559 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.496 ' CB ' ' O ' ' A' ' 70' ' ' HIS . 3.1 t30 84.48 -54.3 0.12 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 7.84 109.279 173.512 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -82.6 52.76 4.74 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.566 1.166 . . . . 5.34 111.074 -176.123 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 69.5 p 40.18 75.84 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 4.53 110.37 177.181 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -88.7 -56.54 1.97 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.567 1.167 . . . . 3.87 111.01 178.95 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -46.86 102.07 0.04 OUTLIER Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.996 -0.841 . . . . 2.66 110.996 172.385 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 43.0 mttt -79.72 158.13 27.0 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 0.794 . . . . 5.02 109.256 -174.487 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 27.2 p -76.26 169.09 18.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.569 1.168 . . . . 2.9 110.01 175.076 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 9.1 pt -87.36 -9.83 11.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.7 109.298 178.566 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 80.6 m-85 -93.33 -10.36 35.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.557 1.161 . . . . 2.5 111.01 175.871 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 156.39 -106.68 0.3 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.543 1.152 . . . . 2.74 111.003 -177.866 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 26.2 tt0 -114.16 -38.64 4.09 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.451 0.736 . . . . 3.23 110.22 171.084 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 8.0 mttp -127.54 -179.72 5.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.446 1.091 . . . . 4.69 109.327 175.115 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 13.3 p90 -161.66 160.82 29.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 2.33 111.038 170.893 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 10.1 mp0 -61.66 170.79 1.79 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 5.17 110.338 -170.386 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -101.47 159.55 15.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 2.64 109.272 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 12.2 mm-40 -93.98 -81.82 0.37 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 3.61 110.295 -176.797 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -176.44 165.78 2.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.96 109.333 -174.579 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 16.5 m-85 -107.45 42.46 1.32 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 1.08 . . . . 2.01 111.017 179.38 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.1 mt -59.56 -42.69 88.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.91 109.282 177.537 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -83.81 169.22 15.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 2.22 109.276 179.565 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 8.7 ttpt -135.28 -176.02 4.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 2.86 109.288 -176.219 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 13.6 m80 -102.48 91.72 4.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 2.05 109.596 175.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.0 p -68.09 -31.03 70.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.94 110.357 -175.062 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 156.7 -142.08 8.44 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.537 1.148 . . . . 0.66 111.016 -179.857 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 147.94 34.67 Favored 'Trans proline' 0 C--N 1.359 1.105 0 O-C-N 124.568 1.825 . . . . 0.64 111.002 179.397 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.77 33.34 11.32 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.524 1.14 . . . . 0.81 111.0 179.117 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.9 mm -122.94 134.25 66.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.532 0.784 . . . . 0.89 109.3 -177.324 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.8 tt -100.53 111.92 24.23 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.505 1.128 . . . . 2.01 109.297 -179.804 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 49.0 m -117.46 160.86 20.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.562 1.164 . . . . 2.24 109.96 -173.609 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 15.7 ttm -100.37 148.74 24.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 2.3 111.048 -178.905 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -121.19 140.48 51.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 1.68 109.224 177.671 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 102' ' ' ASN . . . . . 0.412 ' OD1' ' NZ ' ' A' ' 125' ' ' LYS . 6.4 p30 -154.14 147.24 24.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 2.67 109.298 179.721 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.46 25.51 7.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 1.25 109.249 -176.577 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 165.95 175.51 36.44 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.571 1.169 . . . . 1.14 111.015 178.395 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 135.56 19.21 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.439 1.757 . . . . 1.43 111.004 179.151 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.441 ' O ' ' CG ' ' A' ' 106' ' ' ASN . 0.1 OUTLIER 70.41 2.78 4.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 4.81 109.285 176.348 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 97.3 m -107.91 73.06 0.88 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 2.75 110.417 -173.946 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 5.4 m-20 -118.51 119.26 34.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.435 1.084 . . . . 3.51 109.305 -179.145 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -83.03 -78.55 1.06 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.508 1.13 . . . . 2.27 111.056 -177.85 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 42.0 p -172.47 -44.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 0.744 . . . . 2.79 110.016 -176.467 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -41.94 123.41 2.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 4.41 110.305 -179.894 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 28.4 p90 -114.78 158.47 21.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 2.86 110.966 -178.621 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.567 ' CD2' HG12 ' B' ' 204' ' ' MVA . 21.0 m-85 -128.41 122.6 31.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 5.03 110.91 -175.779 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 16.6 mt -92.63 127.91 44.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 1.1 109.285 177.695 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 62.4 m -88.24 134.83 33.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 1.45 108.245 -177.087 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 82.5 p -115.33 24.7 11.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 2.29 110.423 177.767 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.59 174.04 3.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.6 109.296 -173.413 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.4 ttpm? -86.54 82.25 7.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 3.84 109.34 -174.346 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 76.3 p -90.3 94.06 9.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.471 1.107 . . . . 0.83 110.466 176.911 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -93.3 -6.71 46.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 3.29 110.332 -170.299 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 20.5 p90 -94.88 10.03 36.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.77 108.028 -177.888 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 122' ' ' LEU . . . . . 0.685 HD22 ' HN2' ' B' ' 204' ' ' MVA . 88.1 mt -116.23 7.49 14.08 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.511 1.132 . . . . 0.86 109.358 178.444 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -73.48 -58.77 3.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.552 1.158 . . . . 2.56 109.354 -178.681 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -83.5 60.93 4.82 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.425 1.078 . . . . 2.67 111.033 -175.166 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 125' ' ' LYS . . . . . 0.412 ' NZ ' ' OD1' ' A' ' 102' ' ' ASN . 27.7 tptp -171.83 -49.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 0.748 . . . . 6.06 109.274 -172.807 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 27.4 m80 -115.9 158.41 23.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 2.87 109.645 -164.083 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 45.0 t -99.49 144.9 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 1.08 109.278 -178.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 4.5 t -120.37 127.12 75.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.6 109.253 173.453 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 20.2 p90 -147.25 26.88 1.05 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 3.27 111.046 -170.83 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -178.67 166.55 36.4 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.5 1.125 . . . . 0.67 110.935 177.507 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -145.41 170.24 16.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 0.76 . . . . 3.85 109.256 176.318 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 44.1 t -87.04 143.12 11.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 1.12 109.251 -179.682 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 40.2 tttt -132.22 85.18 2.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.597 1.186 . . . . 4.03 109.295 -177.1 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 70.78 143.51 0.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 3.3 110.29 -178.421 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 101.07 6.62 51.51 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.474 1.109 . . . . 1.02 111.052 -177.379 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.94 -37.43 60.98 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.448 0.734 . . . . 1.77 111.032 179.8 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 22.0 m-20 -60.81 -36.46 79.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 3.38 109.303 -175.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 138' ' ' ILE . . . . . 0.424 HD12 ' N ' ' A' ' 138' ' ' ILE . 1.9 mp -72.49 -37.76 58.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 1.12 109.293 -177.814 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 69.4 t -66.4 -41.48 88.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 1.07 109.292 179.625 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -71.03 -37.74 72.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 3.25 110.33 -178.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -59.35 -33.04 70.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.88 109.266 178.892 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 6.3 ttp -56.1 -31.44 63.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 2.06 111.027 -178.771 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 89.1 mt-10 -67.15 -31.17 71.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 2.64 110.304 -179.179 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 8.6 tmm_? -63.43 -38.02 89.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 8.01 110.292 -177.779 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 71.7 m-85 -75.59 -22.9 56.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 3.04 111.011 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -85.1 -166.63 42.08 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.542 1.151 . . . . 1.62 110.997 176.025 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 1.4 m -170.9 171.92 5.78 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.559 0.8 . . . . 3.23 110.023 -178.582 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 19.9 tpp180 -76.7 -13.45 60.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 9.38 110.341 -174.954 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -71.81 -23.52 61.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 3.45 109.293 -170.055 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 126.76 71.75 0.18 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.531 1.144 . . . . 2.96 111.016 179.473 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 6.7 pttt 83.53 168.92 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 0.756 . . . . 3.8 109.311 169.476 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 17.6 p -63.74 155.48 30.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 2.44 110.43 -173.465 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 79.7 p -82.8 -7.07 59.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 3.78 109.968 169.437 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 37.6 mttp -109.27 -145.12 0.39 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 4.34 109.292 179.006 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 54.3 mttp -133.56 136.04 44.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 5.35 109.265 -178.762 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 9.6 mm -113.74 136.32 50.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 1.58 109.313 173.398 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 157' ' ' THR . . . . . 0.403 HG22 ' HA ' ' A' ' 51' ' ' SER . 13.6 p -150.66 140.76 22.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 1.9 110.388 -176.798 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 53.4 mt -77.24 130.25 36.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 1.79 109.316 171.092 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -86.33 -54.93 4.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 1.0 109.327 -177.379 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 43.2 m-20 -141.24 160.48 40.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 2.77 109.346 -174.932 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.5 p -158.0 165.9 33.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 2.25 108.294 -176.278 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 179.55 -156.37 18.09 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.478 1.111 . . . . 1.33 110.996 177.396 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 -139.93 162.31 35.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 0.752 . . . . 3.23 110.227 -178.162 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 18.2 mt -128.74 169.67 14.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 2.13 109.306 177.433 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.2 pm0 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 7.71 110.287 178.415 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.827 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.431 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.438 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.43 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.422 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.725 ' HA ' ' HN1' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.389 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.409 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.738 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 98.9 t -48.16 136.09 4.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 1.7 109.379 -168.906 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.425 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.56 1.163 . . . . 1.58 109.336 -178.137 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.55 ' O ' HG22 ' A' ' 2' ' ' VAL . 87.3 mtp . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.469 0.176 . . . . 8.27 111.029 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.55 HG22 ' O ' ' A' ' 1' ' ' MET . 11.0 m 45.66 -162.41 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 3.81 109.283 179.384 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 28.7 m120 -123.32 94.95 46.13 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 3.37 109.284 -179.618 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 162.46 37.09 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.518 1.799 . . . . 1.49 111.041 176.721 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 99.1 m -129.92 152.41 49.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.97 110.424 -179.352 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -146.13 142.64 21.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.612 1.195 . . . . 2.23 109.316 178.506 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.1 p90 -113.47 150.25 33.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 2.4 110.941 -172.322 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -144.29 123.72 13.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.433 1.083 . . . . 3.19 110.983 177.018 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -100.03 126.5 46.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 2.24 109.276 -178.662 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.577 HD12 ' N ' ' A' ' 10' ' ' ILE . 2.0 mp -97.12 144.08 11.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.157 . . . . 1.11 109.269 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.1 110.66 16.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.89 109.304 174.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 58.1 t -99.43 98.93 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 1.45 109.331 -178.356 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 54.29 80.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 3.59 109.282 177.054 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.4 42.02 9.24 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.447 1.092 . . . . 1.76 110.951 175.79 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.7 tt0 -152.56 124.17 3.75 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 3.97 110.304 177.276 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 117.38 4.89 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.524 1.802 . . . . 1.19 111.028 178.568 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.31 -43.34 33.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 1.99 109.326 -179.431 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 130.01 -170.56 20.68 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.554 1.159 . . . . 1.02 111.033 -179.441 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 9.8 mpt_? -94.39 138.73 32.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 0.78 . . . . 4.71 110.262 -174.572 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 41.6 t -91.54 -54.65 7.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 3.36 109.258 178.808 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 77.49 119.45 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 1.74 110.023 173.738 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 55.2 m-85 -122.71 141.93 51.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 1.93 111.035 177.057 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -109.15 138.2 45.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 2.68 110.368 172.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 28.0 mt -106.82 154.45 21.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 2.07 109.33 -173.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 61.8 m-85 -107.65 57.32 0.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 2.13 110.973 176.935 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -58.21 -27.34 63.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.91 109.309 -178.339 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.1 t70 -52.9 -42.05 64.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 2.35 109.336 178.292 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.5 mttm -99.96 -31.24 11.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.404 1.065 . . . . 3.38 109.282 -170.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -137.94 84.06 22.15 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.97 109.313 -176.215 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 172.16 16.91 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.556 1.819 . . . . 2.85 111.044 168.456 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 5.7 ttpp 79.44 -60.9 0.33 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 4.38 109.331 179.702 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.7 m -65.37 -51.9 57.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 1.24 110.438 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -52.11 -45.53 64.93 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.82 109.327 177.788 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.2 tt0 -62.83 -44.62 95.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 2.68 110.326 -178.307 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 32.6 t-20 -51.68 -50.95 59.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 2.43 109.328 -177.042 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 69.7 t80 -69.5 -47.49 63.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 3.25 110.974 -175.807 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.1 ttt180 -62.41 -34.11 76.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 6.18 110.256 -175.163 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -69.71 -38.21 76.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.18 109.326 -175.031 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 15.9 mt -64.79 -34.8 79.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 1.5 109.291 -175.045 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 20.8 t -60.11 -28.02 67.51 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 2.7 110.009 178.834 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.3 t -122.99 39.33 3.98 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.386 1.054 . . . . 2.37 110.446 176.107 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -82.33 62.02 4.63 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.459 1.099 . . . . 2.91 111.009 -167.165 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 12.4 pt-20 -69.79 -9.9 56.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 6.54 110.301 165.899 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 43.5 mtpt -49.62 -40.62 39.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 3.7 109.233 177.397 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -179.98 -42.79 0.08 OUTLIER Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.456 1.097 . . . . 4.14 111.046 -175.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -140.72 157.89 44.77 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 0.73 . . . . 3.73 111.032 -175.46 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 175.98 174.03 42.16 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.555 1.159 . . . . 3.0 110.946 -178.164 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.425 ' O ' ' C ' ' A' ' 49' ' ' LYS . 38.1 m-85 -76.9 -87.57 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 0.742 . . . . 6.76 110.932 179.316 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' LYS . . . . . 0.425 ' C ' ' O ' ' A' ' 48' ' ' TYR . 9.5 tptm 40.84 81.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.466 1.104 . . . . 5.09 109.308 170.745 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 93.95 31.36 8.18 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.459 1.099 . . . . 4.03 111.042 176.044 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 84.4 p -102.69 158.09 16.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 0.736 . . . . 4.24 110.039 179.142 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 14.2 p -77.62 -170.77 1.94 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 3.89 108.322 174.809 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -109.34 156.77 19.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.41 1.069 . . . . 7.39 111.016 -178.506 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 4.8 t-160 -72.2 -67.66 0.53 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.572 1.17 . . . . 3.24 109.569 -175.328 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.3 ptt-85 -172.28 149.81 2.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 5.28 110.256 175.712 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 31.9 mt -123.93 120.22 59.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 1.07 109.212 -175.072 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.431 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 75.0 mt -120.84 131.73 24.39 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 1.63 109.288 173.428 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.03 130.41 13.22 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.487 1.783 . . . . 1.61 111.039 -175.712 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.85 40.46 36.35 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.468 1.105 . . . . 1.49 110.909 175.507 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -150.6 -61.84 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.428 0.722 . . . . 2.79 111.016 176.746 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -170.9 176.93 3.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 2.01 111.04 176.949 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 42.4 m -133.18 66.33 1.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 2.18 108.331 176.181 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -66.28 141.39 58.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 5.69 110.294 178.105 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -142.72 30.22 2.07 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.517 1.136 . . . . 2.96 110.973 -178.555 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -114.35 93.64 0.65 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.973 -0.851 . . . . 3.28 110.973 -178.096 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.424 ' OD1' ' N ' ' A' ' 66' ' ' ASP . 3.0 p30 -128.39 133.93 48.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 5.82 109.257 176.535 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.506 ' O ' HG22 ' A' ' 68' ' ' THR . 0.3 OUTLIER -142.52 111.74 6.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 4.6 110.963 -177.803 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.506 HG22 ' O ' ' A' ' 67' ' ' PHE . 0.5 OUTLIER 88.49 -21.55 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 4.39 110.424 168.408 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 84.8 mmt-85 -140.84 83.79 1.91 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.603 1.189 . . . . 6.66 110.244 172.726 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 10.8 m-70 -88.35 52.86 2.55 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.489 1.118 . . . . 5.32 109.515 -172.427 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -150.5 -48.67 0.13 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 7.7 109.287 -176.848 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -107.55 -70.11 0.71 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.59 1.181 . . . . 5.48 111.029 -176.88 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 18.6 m -131.12 -88.22 0.48 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.766 . . . . 5.04 110.334 -177.332 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 69.87 147.78 0.33 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.541 1.15 . . . . 4.5 111.01 -172.647 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 165.8 122.17 0.59 Allowed Glycine 0 CA--C 1.53 0.974 0 N-CA-C 110.989 -0.844 . . . . 3.05 110.989 -179.286 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.7 178.84 6.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.493 0.761 . . . . 6.19 109.267 172.832 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 43.1 t -137.48 171.69 14.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 2.12 109.985 -179.214 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 28.3 pt -72.99 -25.05 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 1.72 109.36 179.618 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 36.1 m-85 -90.7 -5.88 55.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.128 . . . . 2.37 111.009 -178.771 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 150.77 -110.48 0.47 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.463 1.102 . . . . 2.6 110.983 179.802 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -109.59 -30.44 7.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 0.769 . . . . 4.96 110.208 -179.78 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -165.73 170.37 14.11 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.132 . . . . 4.1 109.258 -176.929 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 83' ' ' PHE . . . . . 0.557 ' CZ ' ' ND2' ' A' ' 108' ' ' ASN . 39.4 p90 -156.46 -177.36 6.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 2.23 110.993 179.376 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 -60.62 175.95 0.42 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 4.12 110.281 -172.626 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 20.9 t70 -123.33 138.57 54.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 2.94 109.325 179.316 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.479 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 2.5 pm0 -68.33 -107.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.525 1.141 . . . . 4.88 110.333 -177.284 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 87' ' ' ASN . . . . . 0.479 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -152.2 168.03 26.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 2.81 109.259 -176.953 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 68.7 m-85 -101.29 45.03 0.98 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 2.11 111.009 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.4 mt -59.71 -44.95 94.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.94 109.324 176.058 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mp -85.26 165.59 17.21 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 2.48 109.324 -178.926 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 24.7 mtpp -131.94 179.06 6.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.12 . . . . 3.31 109.316 -173.244 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 10.1 m80 -100.7 74.78 1.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 2.14 109.558 175.608 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.407 ' H ' HG23 ' A' ' 93' ' ' THR . 42.1 p -56.25 -35.48 67.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.99 110.434 -175.003 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 165.32 -139.99 6.13 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.57 110.987 -178.822 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 155.59 43.14 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.49 1.784 . . . . 0.78 111.074 -178.743 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 88.95 9.81 67.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.489 1.118 . . . . 1.19 110.992 175.093 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 mp -98.96 128.72 50.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 0.761 . . . . 1.39 109.333 -177.395 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 6.4 tt -94.95 97.44 9.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.46 1.1 . . . . 2.09 109.266 178.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 42.0 p -97.62 167.49 10.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 1.93 110.0 -172.537 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 48.6 mmm -121.34 110.64 16.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 2.06 110.99 -176.93 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -69.13 155.83 39.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.494 1.121 . . . . 1.56 109.314 -179.824 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 13.9 p30 -158.21 149.48 21.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.1 . . . . 3.77 109.325 176.855 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -109.27 21.35 17.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 1.6 109.302 -179.763 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 153.96 -170.06 32.55 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.466 1.104 . . . . 1.4 111.001 -177.811 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 105' ' ' PRO . . . . . 0.434 ' O ' ' C ' ' A' ' 106' ' ' ASN . 18.3 Cg_endo -75.02 153.87 41.97 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.512 1.796 . . . . 1.76 111.019 179.792 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.434 ' C ' ' O ' ' A' ' 105' ' ' PRO . 2.1 p-10 37.01 49.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 4.22 109.326 -178.542 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 20.2 m -138.07 84.79 2.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 2.75 110.412 176.834 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 108' ' ' ASN . . . . . 0.557 ' ND2' ' CZ ' ' A' ' 83' ' ' PHE . 11.0 p-10 -156.89 148.06 22.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 3.99 109.325 176.279 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -148.69 -128.78 1.75 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.491 1.119 . . . . 3.01 111.021 -174.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 69.7 m -73.03 -30.78 64.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.568 0.805 . . . . 2.99 109.992 -175.055 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.1 pm0 -49.62 137.74 15.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 5.37 110.283 -176.771 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 40.4 p90 -146.57 159.65 43.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 3.47 111.055 171.491 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.723 ' CD2' HG12 ' B' ' 204' ' ' MVA . 16.7 m-85 -138.54 109.1 6.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.578 1.174 . . . . 4.75 110.957 -174.24 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 16.0 mt -86.61 113.18 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 1.08 109.282 179.619 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 75.2 m -76.86 132.87 39.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 1.43 108.33 -176.881 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 8.4 p -106.38 13.56 28.46 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.479 1.112 . . . . 2.5 110.403 179.316 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.89 174.26 2.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.74 109.341 -172.097 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 11.4 ttmm -61.15 128.19 35.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 2.84 109.359 -178.318 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -132.36 59.4 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.97 110.451 177.247 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 18.6 pt-20 -79.26 -13.39 59.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 3.02 110.336 -170.644 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.8 p90 -86.23 -0.28 55.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.133 . . . . 0.84 107.978 178.038 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 122' ' ' LEU . . . . . 0.822 HD22 ' HN2' ' B' ' 204' ' ' MVA . 27.6 mt -121.03 13.09 11.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.593 1.183 . . . . 0.92 109.271 176.104 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 25.2 t70 -69.92 -46.19 65.91 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.555 1.159 . . . . 2.01 109.301 -173.504 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -97.72 36.25 4.05 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.456 1.098 . . . . 1.96 111.02 -175.334 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 58.9 mttp -134.46 -49.16 0.78 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.781 . . . . 5.96 109.329 -178.242 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.424 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 7.1 m-70 -105.14 164.55 11.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.45 1.094 . . . . 1.9 109.644 -171.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 60.7 t -108.71 141.89 22.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.416 1.073 . . . . 1.16 109.291 -178.898 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 42.3 t -114.68 122.28 68.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.79 109.372 173.725 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 24.5 p90 -128.05 12.04 6.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 3.56 110.932 -177.505 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.81 165.88 37.87 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.556 1.16 . . . . 0.89 111.019 178.805 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 17.7 pttm -145.41 171.97 13.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 0.781 . . . . 3.12 109.272 177.49 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 95.3 t -80.37 133.51 29.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.83 109.329 178.814 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 7.3 ttpt -87.64 -61.12 1.79 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.472 1.107 . . . . 4.13 109.302 -179.429 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 11.4 tt0 -158.14 123.94 4.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 3.57 110.312 175.61 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 140.44 -1.77 2.17 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.515 1.134 . . . . 0.69 111.052 -165.327 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.34 -41.32 0.62 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 0.772 . . . . 1.51 111.026 169.895 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -67.26 -38.37 85.01 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.487 1.117 . . . . 3.65 109.327 -177.523 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 33.8 mm -63.78 -38.13 81.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 1.18 109.351 -178.449 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 78.7 t -66.88 -49.48 73.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.97 109.267 -179.484 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -63.1 -40.0 96.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.593 1.183 . . . . 3.53 110.286 -175.673 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.42 -33.0 69.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 1.06 109.277 -178.84 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 36.6 ttp -81.97 -30.2 31.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.552 1.158 . . . . 1.74 111.037 179.425 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 61.1 tt0 -57.45 -33.51 68.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 2.53 110.299 178.331 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 14.8 mtp85 -65.85 -22.14 66.52 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 4.94 110.305 -171.139 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 38.7 m-85 -86.62 -8.73 57.22 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.527 1.142 . . . . 3.0 110.973 -174.251 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -91.09 148.42 19.35 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.533 1.146 . . . . 1.95 110.967 175.889 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 147' ' ' SER . . . . . 0.478 ' O ' ' N ' ' A' ' 149' ' ' ASN . 0.9 OUTLIER 172.51 178.73 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 0.779 . . . . 3.48 110.032 -176.463 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 148' ' ' ARG . . . . . 0.44 ' C ' ' O ' ' A' ' 147' ' ' SER . 0.0 OUTLIER 35.2 -95.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 11.97 110.273 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 149' ' ' ASN . . . . . 0.478 ' N ' ' O ' ' A' ' 147' ' ' SER . 8.0 p-10 -79.51 -17.77 53.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.113 . . . . 4.16 109.278 -158.665 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 98.27 -44.08 1.83 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.553 1.158 . . . . 2.66 110.987 178.199 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 24.0 tptt -82.15 59.55 4.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 0.749 . . . . 6.21 109.319 -176.515 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 4.6 p 45.4 -162.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 2.86 110.376 178.944 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 16.6 t -147.26 20.82 1.22 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.125 . . . . 4.37 110.033 173.45 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -146.05 -112.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 4.34 109.333 -177.68 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 17.5 ptmt -159.56 110.22 1.96 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.616 1.198 . . . . 5.32 109.305 179.237 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 3.5 mt -120.85 123.14 69.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 1.8 109.288 179.052 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 67.1 p -136.44 165.23 26.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.39 110.341 -178.59 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 84.0 mt -88.57 127.79 41.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.089 . . . . 1.33 109.333 175.883 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -78.24 -55.63 5.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 1.17 109.278 -178.385 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 21.1 m-20 -155.35 162.06 40.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.431 1.082 . . . . 2.73 109.309 -177.807 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.4 p -167.66 159.69 12.16 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.413 1.07 . . . . 1.63 108.281 178.901 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -170.32 -117.41 0.42 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.48 1.113 . . . . 1.86 111.03 179.589 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 10.1 pt20 -157.08 148.82 22.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.764 . . . . 3.2 110.273 177.142 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 91.2 mt -107.37 113.03 26.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.55 109.308 178.259 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 20.4 mm-40 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 5.16 110.328 179.53 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.883 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.412 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.434 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.436 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.427 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.674 ' HA ' ' HN1' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.384 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.4 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.709 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 59.9 t -51.49 134.58 12.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.552 1.158 . . . . 1.43 109.252 -173.678 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.435 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 1.81 109.26 179.454 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 64.1 mtt . . . . . 0 N--CA 1.453 -0.277 0 CA-C-O 120.487 0.184 . . . . 8.86 110.985 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 7.4 p -145.83 29.48 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 6.19 109.304 179.553 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 8.3 m120 66.55 151.54 0.12 Allowed Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.443 1.09 . . . . 3.34 109.347 -178.831 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -169.93 0.7 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.418 1.746 . . . . 1.8 110.977 177.419 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -172.09 154.41 3.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.12 . . . . 1.82 110.402 178.478 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 32.3 m -129.33 172.22 15.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.467 1.104 . . . . 1.46 109.307 178.178 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 27.6 p90 -131.75 135.87 47.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 2.61 111.04 175.479 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 9.4 m-85 -138.48 120.87 15.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 3.06 111.025 -177.883 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -104.52 123.76 48.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 2.36 109.264 -177.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 24.7 mm -97.78 140.34 18.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 1.25 109.344 -179.433 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -132.1 131.74 42.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.103 . . . . 1.1 109.298 179.475 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 10.8 t -105.92 107.64 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 1.01 109.277 177.539 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 45.41 85.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 3.13 109.307 -177.09 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.46 39.58 5.81 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.519 1.137 . . . . 1.27 111.0 172.525 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -147.21 120.26 4.87 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.561 0.801 . . . . 3.41 110.318 176.161 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 119.47 5.68 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.525 1.803 . . . . 0.97 111.02 -177.564 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 42.2 tp -85.08 -40.49 16.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 2.13 109.247 -176.342 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 153.5 -178.86 30.25 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.479 1.112 . . . . 0.77 111.043 179.545 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -112.44 144.02 42.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 0.765 . . . . 4.71 110.343 -176.702 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 77.9 t -102.93 -69.54 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 3.01 109.318 -174.622 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 76.05 133.27 0.05 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.464 1.102 . . . . 2.0 109.985 -178.591 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 42.5 m-85 -124.71 151.9 44.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 2.3 110.977 179.271 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.549 ' O ' ' C ' ' A' ' 24' ' ' LEU . 83.6 mt-10 -76.08 -16.73 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 2.98 110.308 -176.611 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.549 ' C ' ' O ' ' A' ' 23' ' ' GLU . 20.1 mt 23.4 75.05 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 2.62 109.326 -170.666 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 15.2 m-85 -57.86 121.92 11.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 3.28 110.957 172.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -117.16 25.44 10.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 1.1 109.263 -178.092 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 25.7 t70 -89.13 -49.31 6.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 3.0 109.297 -177.726 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -93.33 -20.3 20.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.565 1.166 . . . . 4.04 109.261 -172.475 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 3.2 m -145.08 77.8 12.82 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 1.11 109.278 -178.193 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -41.54 0.63 Allowed 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.465 1.771 . . . . 2.28 111.026 -176.761 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -43.76 97.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 4.97 109.258 -176.006 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 20.7 m -66.02 -44.77 83.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 1.08 110.349 -179.179 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.82 -34.54 78.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.92 109.303 -179.079 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 45.2 tt0 -47.69 -49.86 26.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 4.18 110.333 -177.82 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.0 m120 -51.44 -54.59 25.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.416 1.073 . . . . 3.72 109.25 -176.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' PHE . . . . . 0.433 ' CD2' ' CE2' ' A' ' 129' ' ' PHE . 61.0 m-85 -69.05 -37.44 78.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.464 1.102 . . . . 5.31 111.014 -173.845 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.63 -32.71 74.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 4.22 110.271 178.169 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.63 -49.26 26.91 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.5 1.125 . . . . 1.49 109.353 179.276 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.455 HD22 ' CE1' ' A' ' 46' ' ' PHE . 52.0 mt -52.32 -44.87 65.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 2.22 109.38 179.106 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 74.8 m -61.57 -20.66 63.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 2.22 110.018 -172.694 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 10.7 t -133.94 28.59 3.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 3.21 110.42 179.895 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -60.17 -70.56 0.97 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.441 1.088 . . . . 3.22 111.062 -169.566 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 64.03 -65.91 0.12 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.465 0.744 . . . . 7.73 110.312 -165.86 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.02 -9.75 59.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.432 1.083 . . . . 4.22 109.323 173.837 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' GLY . . . . . 0.655 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -131.74 22.63 4.31 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.49 1.119 . . . . 4.48 111.015 174.834 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.655 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 44.2 p90 44.24 -172.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 0.816 . . . . 3.36 111.051 179.729 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . -177.43 95.52 0.1 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.503 1.127 . . . . 3.44 111.053 -179.331 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.509 ' C ' ' O ' ' A' ' 47' ' ' GLY . 53.5 m-85 30.28 80.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 0.783 . . . . 6.51 110.999 173.038 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -145.83 82.33 1.62 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.499 1.124 . . . . 2.59 109.278 178.719 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 144.87 -34.88 1.54 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.56 1.163 . . . . 2.96 111.062 179.516 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 64.5 p -99.03 177.53 5.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.558 0.799 . . . . 4.34 109.981 -179.23 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 1.2 t -144.41 -75.72 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 6.0 108.336 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 51.3 m-85 -159.47 142.58 14.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 7.65 111.005 -168.283 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' HIS . . . . . 0.408 ' CD2' ' N ' ' A' ' 54' ' ' HIS . 0.1 OUTLIER -92.39 -52.85 4.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 3.34 109.612 178.059 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 62.3 mtp180 -116.94 128.31 55.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 4.88 110.269 -178.776 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 5.2 mt -128.01 115.72 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.385 1.053 . . . . 0.87 109.334 168.047 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.43 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 17.0 mt -127.53 134.57 26.32 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.542 1.151 . . . . 1.14 109.306 -178.847 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.1 Cg_endo -75.01 122.73 7.39 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.533 1.807 . . . . 0.82 111.011 -178.007 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 79.28 47.39 7.51 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.505 1.128 . . . . 0.93 111.017 176.168 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.658 ' CD2' HD13 ' B' ' 202' ' ' MLE . 5.2 t80 -157.9 -64.19 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 2.17 111.01 175.134 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.544 ' C ' ' SD ' ' A' ' 61' ' ' MET . 0.0 OUTLIER -178.85 -175.72 0.42 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 1.35 111.028 179.542 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 17.9 t -143.87 128.82 18.49 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.566 1.166 . . . . 3.25 108.319 167.631 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.36 148.06 50.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 5.85 110.282 -169.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -178.82 157.17 20.49 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.471 1.107 . . . . 2.81 110.934 178.727 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' GLY . . . . . 0.445 ' O ' ' C ' ' A' ' 66' ' ' ASP . . . -174.43 -51.94 0.05 OUTLIER Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.992 -0.843 . . . . 3.32 110.992 -177.762 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.445 ' C ' ' O ' ' A' ' 65' ' ' GLY . 0.9 OUTLIER -39.95 128.61 2.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 0.778 . . . . 5.24 109.322 -173.822 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 22.8 t80 -112.39 -11.99 13.59 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.482 1.113 . . . . 6.03 110.943 -174.501 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 1.9 p -130.97 -80.74 0.53 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 4.99 110.405 -170.505 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 20.1 mmt85 -75.13 -34.11 61.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.434 1.084 . . . . 7.27 110.295 -166.007 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 77.5 m80 59.86 58.19 2.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.571 1.169 . . . . 4.19 109.592 -175.264 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 37.8 p-10 -131.68 16.08 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 6.78 109.299 -178.38 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 106.02 -15.12 44.28 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.484 1.115 . . . . 4.49 111.026 179.084 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 77.2 p -133.27 -81.37 0.48 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 0.764 . . . . 4.37 110.392 177.739 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 59.49 -86.98 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.502 1.126 . . . . 4.24 110.969 176.428 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -67.34 103.63 0.98 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.079 -0.808 . . . . 3.07 111.079 -176.213 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 74.1 mttt -78.68 154.37 30.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 0.79 . . . . 5.68 109.378 179.319 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -73.76 163.82 27.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.148 . . . . 2.13 109.989 178.628 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 3.8 pt -69.37 -20.96 24.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 1.88 109.302 -173.864 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -96.67 -10.61 26.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 2.77 111.048 -178.693 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 145.83 -174.01 25.95 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.565 1.166 . . . . 2.65 111.014 179.522 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 81' ' ' GLU . . . . . 0.418 ' OE2' ' NZ ' ' A' ' 82' ' ' LYS . 27.0 tt0 -63.43 -35.31 80.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 0.789 . . . . 3.9 110.306 178.804 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.418 ' NZ ' ' OE2' ' A' ' 81' ' ' GLU . 12.1 mtmm -147.24 168.61 21.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 3.75 109.346 -176.287 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 83' ' ' PHE . . . . . 0.428 ' CZ ' ' OD1' ' A' ' 108' ' ' ASN . 46.1 p90 -166.71 170.29 12.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 2.84 110.985 170.596 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -64.58 177.35 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 3.71 110.309 -170.772 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 13.2 m-20 -108.26 142.47 38.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.578 1.174 . . . . 2.96 109.27 178.289 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 32.4 mm-40 -71.16 -68.05 0.47 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.407 1.067 . . . . 3.97 110.306 -178.791 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 13.5 p30 -169.05 -179.8 3.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 2.43 109.291 -178.873 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 98.7 m-85 -128.84 42.94 3.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 1.86 110.999 176.186 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 71.1 mt -63.56 -41.49 92.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.87 109.27 177.741 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mt -72.24 161.12 31.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.086 . . . . 2.67 109.38 176.074 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 22.8 mtpp -135.11 178.9 6.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 3.26 109.303 -175.292 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 5.5 m80 -96.14 82.54 3.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 2.28 109.587 174.367 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.7 p -62.02 -29.64 70.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.85 110.419 -175.738 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.56 -131.82 3.7 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.57 1.169 . . . . 0.54 110.972 179.224 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 137.53 21.9 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.51 1.794 . . . . 0.79 111.062 178.885 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 89.67 53.67 2.37 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.468 1.105 . . . . 1.04 111.002 177.85 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.0 mm -134.99 128.17 49.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 0.762 . . . . 1.13 109.3 -178.486 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 3.4 mm? -93.38 120.14 33.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 3.9 109.276 177.612 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 99' ' ' SER . . . . . 0.447 ' OG ' ' CZ ' ' A' ' 113' ' ' PHE . 98.3 p -137.14 159.39 42.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.81 110.068 -172.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 73.2 mtp -101.56 131.68 47.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.582 1.176 . . . . 1.77 110.982 -173.694 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -81.75 139.23 34.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 1.76 109.246 172.887 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -152.64 150.2 29.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 3.28 109.288 -174.948 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -106.34 17.36 23.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 1.61 109.295 -179.069 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 159.52 -179.88 34.81 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.568 1.168 . . . . 1.24 110.95 179.863 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 139.87 24.56 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 2.09 110.965 178.519 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 39.8 m-80 55.61 31.66 17.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 4.09 109.334 177.354 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.1 m -117.57 -1.53 11.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 2.5 110.372 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 108' ' ' ASN . . . . . 0.428 ' OD1' ' CZ ' ' A' ' 83' ' ' PHE . 13.9 p30 -68.81 154.56 41.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 3.77 109.297 -172.689 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -138.96 -65.38 0.04 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.53 1.144 . . . . 2.6 111.015 178.224 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 110' ' ' SER . . . . . 0.577 ' O ' ' C ' ' A' ' 111' ' ' GLN . 98.8 p -156.25 -106.23 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 0.744 . . . . 3.0 110.021 174.901 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.577 ' C ' ' O ' ' A' ' 110' ' ' SER . 6.1 pt20 22.75 81.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 3.91 110.305 179.451 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 23.0 p90 -79.51 169.73 17.6 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.533 1.146 . . . . 3.21 111.043 173.582 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.447 ' CZ ' ' OG ' ' A' ' 99' ' ' SER . 26.7 p90 -149.25 135.84 19.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 5.31 111.019 172.668 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.5 mt -88.83 125.24 41.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 109.233 -172.896 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 56.0 m -85.04 112.74 20.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 1.5 108.369 175.139 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -107.29 26.53 10.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 1.54 110.46 -178.64 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.02 172.83 3.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 0.76 109.322 178.77 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 22.7 ttpp -59.36 121.53 11.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 5.47 109.342 179.916 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.56 75.83 1.55 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 1.1 110.463 178.777 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.2 pm0 -80.79 -15.45 56.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 4.0 110.265 -171.525 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.3 p90 -90.3 1.25 56.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.82 108.066 -176.376 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 34.8 mt -119.67 10.9 11.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 1.1 109.357 173.612 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -75.32 -51.66 12.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 2.18 109.314 -175.211 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -103.5 59.14 0.51 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.481 1.113 . . . . 2.18 110.992 -176.455 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 64.1 tttm -162.87 -50.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.582 0.813 . . . . 5.41 109.25 -174.906 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 72.2 m-70 -102.58 151.84 21.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.547 1.155 . . . . 2.04 109.538 -174.437 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 78.4 t -90.47 127.15 43.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 1.04 109.291 -175.177 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 86.0 t -94.53 135.03 29.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.99 109.293 173.262 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.433 ' CE2' ' CD2' ' A' ' 36' ' ' PHE . 15.3 p90 -145.49 30.69 1.1 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 3.96 111.03 -173.457 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 155.28 -172.42 33.5 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.509 1.13 . . . . 0.66 110.982 171.287 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -154.63 155.43 34.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 0.772 . . . . 2.69 109.301 179.659 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 75.5 t -62.07 136.77 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.98 109.308 -178.684 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 3.2 ttmt -75.0 -85.13 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 4.34 109.284 -179.424 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 40.8 mt-10 -149.84 56.82 0.97 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 3.65 110.293 -177.763 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -157.3 34.34 0.55 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.527 1.142 . . . . 0.9 110.995 -179.539 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 21.5 ptm -75.42 -17.35 60.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 2.3 111.039 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 16.3 p-10 -68.05 -28.81 67.71 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.422 1.077 . . . . 3.44 109.268 177.372 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.4 mm -73.27 -36.22 48.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.91 109.309 177.534 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 80.3 t -68.54 -40.55 82.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.83 109.317 177.581 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 13.0 tm-20 -61.41 -45.41 94.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 3.51 110.357 177.043 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.97 -34.15 77.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.98 109.322 -179.729 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 30.6 ttp -71.27 -45.16 63.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.6 110.986 -178.736 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 5.2 pt-20 -75.62 -31.51 59.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 2.64 110.342 -171.722 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 31.9 ptt85 -78.76 -13.48 59.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 5.39 110.298 -178.894 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -84.52 -18.6 35.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 3.22 110.999 172.95 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -76.78 178.55 50.58 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.413 1.071 . . . . 1.83 110.971 176.16 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 87.7 p -165.73 174.31 9.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 0.731 . . . . 2.72 109.986 179.617 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 44.1 ptt85 -74.21 -3.48 30.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 7.47 110.314 -177.813 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -64.61 -23.07 67.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 4.34 109.25 179.459 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 114.67 64.12 0.41 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.474 1.109 . . . . 3.15 111.003 -179.383 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 151' ' ' LYS . . . . . 0.428 ' HG2' ' O ' ' A' ' 151' ' ' LYS . 0.0 OUTLIER 83.85 129.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 0.748 . . . . 5.81 109.337 169.399 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 57.8 p 44.96 -160.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.583 1.177 . . . . 2.99 110.361 170.938 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 95.5 p -156.48 29.29 0.33 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.472 1.108 . . . . 3.41 109.983 169.211 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 11.9 ttmm -164.22 -89.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 5.36 109.302 -178.05 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 2.8 tmtp? -171.07 116.7 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 4.26 109.264 -178.353 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 12.2 tt -113.2 136.92 48.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.516 1.135 . . . . 2.13 109.314 176.602 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -141.94 161.17 38.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 1.99 110.371 179.658 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 16.2 mt -92.85 125.47 45.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.565 1.165 . . . . 1.47 109.231 176.223 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -68.5 -51.92 37.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 1.3 109.263 177.353 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.1 p-10 -171.36 163.87 7.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 3.48 109.346 178.67 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.2 p -165.68 165.48 18.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.167 . . . . 1.72 108.305 -178.895 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 167.9 -164.94 38.37 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.509 1.13 . . . . 1.65 111.024 177.25 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -102.8 139.45 38.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 0.759 . . . . 2.68 110.32 -177.158 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 39.0 mt -88.99 60.78 5.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 1.98 109.304 175.204 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.16 . . . . 6.56 110.234 -176.569 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.861 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.435 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.411 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.404 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.398 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.66 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.403 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.4 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.638 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 56.9 t -69.25 139.67 20.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 1.36 109.333 -175.819 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.436 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.573 1.171 . . . . 1.56 109.326 177.798 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 24.5 ptm . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.464 0.173 . . . . 8.82 110.949 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.0 p -77.01 -29.73 17.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 4.46 109.269 179.725 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 30.3 m120 50.97 82.97 0.23 Allowed Pre-proline 0 C--N 1.323 -0.545 0 O-C-N 124.507 1.129 . . . . 3.43 109.243 178.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 152.76 41.6 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.529 1.805 . . . . 1.66 110.989 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 27.4 m -105.43 149.2 26.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 1.7 110.378 -178.494 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -129.4 150.1 34.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 2.3 109.378 178.596 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.9 p90 -127.97 141.98 51.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 2.1 111.021 177.251 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 25.1 m-85 -126.31 120.47 30.01 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.52 1.138 . . . . 3.77 110.982 179.406 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -85.3 121.56 28.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.547 1.154 . . . . 2.83 109.37 179.033 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 12.9 mm -100.61 126.64 54.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 1.43 109.282 -179.652 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -117.48 121.9 42.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 1.67 109.345 -177.902 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.543 HG22 HD13 ' A' ' 156' ' ' ILE . 17.7 t -102.54 106.98 20.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.505 1.128 . . . . 1.96 109.279 173.31 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 50.39 78.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 2.94 109.303 179.479 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.93 45.46 5.95 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.485 1.116 . . . . 2.84 110.996 176.665 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.1 tm-20 -154.09 116.28 2.58 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.53 0.782 . . . . 3.97 110.303 178.409 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.06 109.94 3.02 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.504 1.791 . . . . 2.12 110.967 -178.072 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 56.5 tp -73.31 -44.23 59.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 1.83 109.272 -177.575 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 169.55 -177.27 43.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 1.05 110.974 -179.763 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.8 mpp_? -109.61 140.81 42.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 0.741 . . . . 5.25 110.294 -178.701 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 18.3 t -111.22 125.64 68.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 2.07 109.303 174.245 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -104.49 140.14 38.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 2.32 109.975 -174.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 66.2 m-85 -132.07 147.23 52.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 2.0 110.995 176.336 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.8 pt-20 -99.47 141.63 32.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 3.0 110.367 169.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.418 HD12 ' HA ' ' A' ' 24' ' ' LEU . 9.4 tp -109.95 132.0 54.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.577 1.173 . . . . 3.24 109.292 -170.092 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 27.9 m-85 -95.53 72.64 3.18 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.465 1.103 . . . . 2.04 110.96 179.041 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -70.24 -21.75 62.96 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 1.28 109.323 179.906 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -94.55 39.23 1.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.536 1.147 . . . . 3.08 109.262 -179.509 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.1 tptm -162.26 -49.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 3.16 109.241 -179.121 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -136.81 82.31 32.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.97 109.34 175.312 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -30.88 6.78 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.555 1.819 . . . . 2.46 111.009 -178.35 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.433 ' NZ ' ' OE1' ' A' ' 84' ' ' GLU . 67.2 tttt -63.73 -38.88 92.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 4.32 109.251 -179.397 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -75.51 -39.87 57.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 1.48 110.454 177.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.45 -44.51 94.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.04 109.282 -174.205 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -59.29 -44.07 92.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 3.83 110.362 -175.555 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 39.0 t30 -59.08 -47.62 84.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 2.87 109.34 177.593 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 30.6 t80 -62.79 -35.74 80.85 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 3.96 111.015 -177.657 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -77.58 -24.07 49.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.12 . . . . 4.11 110.324 179.603 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -72.35 -47.99 45.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.432 1.083 . . . . 0.95 109.301 175.602 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.512 HD23 ' CG ' ' A' ' 43' ' ' GLU . 25.7 mt -73.81 -2.73 24.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 1.57 109.29 -177.33 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 37.6 t -70.54 -63.63 1.05 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.515 1.134 . . . . 2.6 110.021 -179.366 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.611 HG23 ' O ' ' A' ' 41' ' ' THR . 6.3 t -158.58 40.25 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.427 1.079 . . . . 3.85 110.463 -165.669 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 152.55 60.48 0.01 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.466 1.104 . . . . 3.55 111.074 169.79 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' GLU . . . . . 0.512 ' CG ' HD23 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -68.67 78.23 0.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 0.764 . . . . 10.23 110.304 169.166 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.8 mtmt 53.12 24.15 3.42 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.422 1.076 . . . . 3.63 109.264 -179.62 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 102.5 39.84 2.69 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.544 1.152 . . . . 4.5 110.998 172.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.504 ' CD2' ' O ' ' A' ' 43' ' ' GLU . 42.9 p90 -171.67 -173.2 1.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 0.796 . . . . 3.43 110.994 165.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.65 ' C ' ' CD1' ' A' ' 48' ' ' TYR . . . 113.64 173.14 18.39 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.48 1.112 . . . . 3.15 111.025 177.731 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.65 ' CD1' ' C ' ' A' ' 47' ' ' GLY . 53.1 p90 41.74 34.95 0.45 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 0.808 . . . . 11.84 111.001 169.358 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 7.7 tppt? -166.22 77.49 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 2.64 109.324 -178.033 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 169.95 55.16 0.04 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.458 1.099 . . . . 3.03 111.025 178.338 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' SER . . . . . 0.423 ' HB3' HG22 ' A' ' 157' ' ' THR . 18.2 m 62.59 179.59 0.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.462 0.742 . . . . 5.3 109.996 179.737 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' CYS . . . . . 0.432 ' O ' ' SG ' ' A' ' 52' ' ' CYS . 14.6 p -158.5 44.54 0.29 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 5.75 108.272 173.473 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.449 ' CE1' HG23 ' A' ' 157' ' ' THR . 32.4 m-85 -72.08 148.28 45.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 8.03 110.99 177.193 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -169.43 -75.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.113 . . . . 3.49 109.599 168.726 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 8.1 ttm-85 179.65 136.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 4.45 110.298 -175.557 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 5.1 mt -129.79 139.49 51.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 1.44 109.278 175.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 28.8 mt -128.17 131.84 24.01 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.93 109.314 176.944 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 104.09 1.84 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.517 1.798 . . . . 1.12 110.977 177.793 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 100.97 47.04 1.65 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.51 1.131 . . . . 0.92 110.958 179.464 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.521 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.4 t80 -160.45 -66.21 0.07 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.421 0.718 . . . . 1.8 110.989 176.898 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.521 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -172.51 165.75 5.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.603 1.189 . . . . 1.8 110.984 -172.247 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 8.8 m -123.67 159.42 29.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 2.37 108.296 166.413 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -166.72 164.04 16.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 6.11 110.306 -178.503 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -146.47 -73.59 0.02 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.49 1.119 . . . . 3.0 110.985 162.864 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 74.06 -76.4 1.06 Allowed Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.0 -0.84 . . . . 2.84 111.0 161.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 6.0 t0 -47.62 150.16 1.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 0.772 . . . . 5.44 109.308 -171.666 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.49 ' CG ' ' O ' ' A' ' 67' ' ' PHE . 68.6 t80 -152.73 50.81 0.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 4.85 110.981 -166.813 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.464 HG22 ' N ' ' A' ' 69' ' ' ARG . 0.6 OUTLIER -178.36 -55.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 3.73 110.34 172.905 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.464 ' N ' HG22 ' A' ' 68' ' ' THR . 0.2 OUTLIER -106.39 -33.75 7.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 8.9 110.277 -172.853 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 96.3 m-70 60.53 53.08 4.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 5.1 109.548 -177.401 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 19.4 m120 -152.35 31.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 6.04 109.309 176.104 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 94.66 -58.44 1.87 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.521 1.138 . . . . 5.09 111.031 175.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 7.7 p -107.84 74.28 0.94 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.454 0.738 . . . . 3.78 110.424 -176.77 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -134.74 -64.14 0.07 OUTLIER Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.415 1.072 . . . . 3.34 110.97 -179.412 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -52.56 131.94 39.37 Favored Glycine 0 CA--C 1.531 1.052 0 N-CA-C 111.054 -0.819 . . . . 2.17 111.054 -178.106 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 3.9 mtmt -96.5 152.58 18.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 0.767 . . . . 6.23 109.305 178.319 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 17.6 m -92.84 157.95 16.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 3.12 110.033 -170.85 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -53.56 -36.47 28.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 2.63 109.251 175.164 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -87.13 -7.7 57.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 3.08 111.066 -174.015 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 150.47 -113.08 0.57 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.467 1.104 . . . . 2.8 110.984 -178.945 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 38.9 tt0 -109.18 -36.44 6.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 0.754 . . . . 3.22 110.286 177.279 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 31.9 mttt -134.13 169.31 17.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 3.99 109.33 -177.688 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -165.68 150.63 8.7 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.549 1.156 . . . . 2.5 111.045 -177.783 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.433 ' OE1' ' NZ ' ' A' ' 31' ' ' LYS . 14.5 mt-10 -61.57 163.37 7.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 3.22 110.287 -169.471 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -81.94 -8.69 59.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 4.22 109.272 177.391 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 77.01 -67.49 0.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 3.6 110.28 176.784 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 17.4 p30 -179.96 -179.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 2.48 109.294 178.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 88' ' ' PHE . . . . . 0.554 ' CD1' ' O ' ' A' ' 124' ' ' GLY . 22.5 m-85 -131.79 42.57 3.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.376 1.047 . . . . 2.65 111.06 177.695 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 59.5 mt -59.7 -39.87 80.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 1.33 109.325 177.409 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.6 mp -87.9 163.82 16.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 2.24 109.29 -179.158 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 49.8 mtpt -130.79 175.83 8.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.158 . . . . 2.78 109.305 -176.045 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 38.9 m80 -90.7 91.8 8.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 2.48 109.588 173.576 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 47.6 p -67.15 -18.61 65.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 1.35 110.372 -179.298 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 143.56 -142.47 11.3 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.589 1.181 . . . . 0.82 110.957 179.735 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 140.35 25.49 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.446 1.761 . . . . 0.83 111.026 -179.432 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 95.5 30.53 8.06 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.523 1.139 . . . . 0.72 110.973 174.671 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -116.02 138.32 46.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.54 0.788 . . . . 1.54 109.31 179.331 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.1 tp -92.76 100.97 13.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 2.2 109.327 -178.42 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.4 p -108.94 176.33 5.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.09 . . . . 2.14 110.034 179.046 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 3.5 ppp? -137.74 142.3 40.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 3.09 110.977 176.253 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 101' ' ' ALA . . . . . 0.53 ' HB3' ' CE1' ' A' ' 113' ' ' PHE . . . -96.12 177.5 5.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 1.7 109.323 -174.733 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 19.8 p30 178.47 168.88 0.84 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 3.12 109.286 176.184 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -108.37 47.07 0.92 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.433 1.083 . . . . 1.33 109.269 176.259 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 127.19 179.61 15.89 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.456 1.098 . . . . 1.36 110.96 -178.153 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 127.91 11.06 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.448 1.762 . . . . 1.74 111.018 -178.752 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 56.0 t-20 58.92 48.19 11.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 4.92 109.244 176.665 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 61.4 m -118.24 -31.35 5.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 3.01 110.392 -176.391 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -133.63 140.8 47.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 8.23 109.296 -178.129 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -153.52 33.28 0.76 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.385 1.053 . . . . 2.7 110.988 -175.73 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 8.4 t -152.61 47.68 0.73 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.464 0.744 . . . . 3.44 110.055 -179.622 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -156.33 163.38 39.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 4.65 110.217 -179.048 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 4.1 p90 -156.57 143.4 18.65 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 3.07 111.001 173.218 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.55 ' CD2' ' CG1' ' B' ' 204' ' ' MVA . 17.6 m-85 -130.91 112.87 13.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 5.44 110.981 -173.833 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 13.2 mt -79.69 97.02 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.09 109.287 -172.915 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 42.0 t -63.21 122.71 16.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.415 1.072 . . . . 2.0 108.244 178.903 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 116' ' ' THR . . . . . 0.461 ' O ' ' HB2' ' A' ' 117' ' ' ALA . 40.3 m -124.22 47.21 2.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 1.51 110.406 -177.842 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 117' ' ' ALA . . . . . 0.461 ' HB2' ' O ' ' A' ' 116' ' ' THR . . . 179.14 179.34 0.43 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.72 109.311 175.826 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 26.5 tttt -79.92 94.63 5.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 4.35 109.304 179.724 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 69.6 p -109.23 78.24 1.12 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.87 110.307 179.107 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -82.4 -7.65 59.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.415 1.072 . . . . 3.73 110.258 -175.564 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.9 p90 -94.96 0.98 55.16 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.15 . . . . 0.88 108.006 -178.798 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 57.2 mt -126.56 19.35 7.37 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 1.21 109.374 176.401 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 52.0 t0 -74.02 135.95 43.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 1.99 109.263 -176.176 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 124' ' ' GLY . . . . . 0.554 ' O ' ' CD1' ' A' ' 88' ' ' PHE . . . 80.88 -60.14 4.67 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 4.82 110.998 177.438 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 125' ' ' LYS . . . . . 0.412 ' C ' ' O ' ' A' ' 124' ' ' GLY . 0.4 OUTLIER -43.79 -47.4 8.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.764 . . . . 7.16 109.248 -168.033 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 14.8 m-70 -104.44 27.23 8.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 3.72 109.666 -162.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 14.1 t 64.66 153.49 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 1.74 109.353 169.209 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 91.6 t -143.3 121.82 7.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.148 . . . . 0.67 109.287 160.563 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 23.1 p90 -141.02 30.54 1.81 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 3.47 111.01 -171.295 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 176.9 168.54 36.97 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.132 . . . . 0.69 111.0 176.508 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 35.4 ttpt -145.0 143.4 30.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 0.739 . . . . 3.3 109.246 -179.367 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 54.8 t -69.26 126.74 29.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.51 1.131 . . . . 0.89 109.297 -179.709 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 13.9 tttp -113.13 81.34 1.48 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 4.3 109.248 -176.855 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 67.62 60.03 0.47 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 2.93 110.333 178.328 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -152.6 26.84 0.85 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.465 1.103 . . . . 1.33 111.018 177.293 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -77.59 -27.38 51.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 0.772 . . . . 1.57 111.019 -175.476 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 13.1 p-10 -67.11 -39.57 86.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 3.54 109.25 -175.811 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 43.7 mm -73.61 -36.68 47.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 1.13 109.328 -179.143 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 40.0 t -65.18 -42.19 93.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 1.15 109.298 178.717 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -69.48 -36.75 76.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 3.28 110.245 -179.182 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.27 -55.6 31.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.16 . . . . 0.99 109.323 -178.349 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 18.2 ptp -70.34 -19.58 63.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 2.14 110.971 -175.881 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 9.7 tt0 -72.38 -46.18 56.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.597 1.185 . . . . 2.46 110.299 175.43 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 68.7 ttt-85 -65.94 -25.53 67.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 6.04 110.242 -178.734 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 9.1 m-85 -85.04 3.97 36.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 2.86 111.055 -178.948 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -71.34 -149.73 0.72 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.512 1.133 . . . . 1.57 111.018 177.574 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 147' ' ' SER . . . . . 0.678 ' O ' ' CB ' ' A' ' 148' ' ' ARG . 2.3 m -172.89 -33.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 0.739 . . . . 3.01 109.971 -177.332 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 148' ' ' ARG . . . . . 0.678 ' CB ' ' O ' ' A' ' 147' ' ' SER . 30.7 ttm180 108.2 -32.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.092 . . . . 9.28 110.299 168.795 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -67.33 -22.91 65.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 2.89 109.323 178.041 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 119.88 50.8 0.28 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.517 1.135 . . . . 2.72 111.024 178.714 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 4.9 mtpp -154.14 154.45 33.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.418 0.717 . . . . 5.95 109.279 175.522 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 152' ' ' THR . . . . . 0.591 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.5 OUTLIER -150.25 132.77 15.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.121 . . . . 4.01 110.408 -178.332 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 153' ' ' SER . . . . . 0.591 ' C ' ' O ' ' A' ' 152' ' ' THR . 10.0 p 21.43 64.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 6.86 110.017 176.398 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 37.2 tttm 72.06 -79.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 7.83 109.284 172.297 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 55.5 mttt -147.3 140.09 24.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 5.18 109.319 -174.665 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 156' ' ' ILE . . . . . 0.543 HD13 HG22 ' A' ' 12' ' ' VAL . 25.9 mm -120.62 128.98 76.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 1.79 109.288 179.044 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 157' ' ' THR . . . . . 0.449 HG23 ' CE1' ' A' ' 53' ' ' PHE . 1.3 p -147.64 145.52 28.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 2.5 110.442 -178.65 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 24.2 mt -74.85 137.79 22.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.441 1.088 . . . . 1.92 109.284 170.238 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -92.24 -56.32 3.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 1.96 109.251 174.135 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -159.97 160.98 34.02 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 4.15 109.264 -179.275 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 4.7 m -139.91 160.22 40.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 2.24 108.271 175.911 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -161.51 150.82 20.76 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.457 1.098 . . . . 1.83 111.014 -179.235 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 42.3 tt0 -100.71 129.7 46.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.765 . . . . 4.54 110.327 178.766 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 10.7 mt -84.7 78.78 9.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 1.71 109.287 -179.084 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 42.6 mm-40 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 5.71 110.333 179.232 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.783 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.427 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.422 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.433 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.428 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.642 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.397 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.414 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.768 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 59.1 t -43.93 124.29 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.549 0 O-C-N 124.54 1.15 . . . . 1.74 109.338 -172.738 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.434 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 1.86 109.317 -178.328 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 23.3 mmt . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.547 0.213 . . . . 9.95 110.949 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 19.2 m -139.73 168.96 17.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 4.44 109.327 -179.632 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 79.1 m-20 -124.9 91.02 50.11 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 2.88 109.262 178.318 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 147.13 33.58 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.462 1.77 . . . . 2.09 111.057 -178.881 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 56.2 m -99.98 154.66 18.21 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.537 1.148 . . . . 1.0 110.39 -173.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.9 m -118.27 164.28 14.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 1.33 109.311 177.524 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 35.9 p90 -132.07 152.93 50.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 2.29 111.015 177.685 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.601 ' CE2' HD11 ' A' ' 10' ' ' ILE . 0.3 OUTLIER -151.43 114.31 4.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 5.9 111.015 -174.658 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.432 ' C ' HD12 ' A' ' 10' ' ' ILE . 5.3 t0 -91.79 133.48 35.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 2.55 109.309 -174.766 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.601 HD11 ' CE2' ' A' ' 8' ' ' PHE . 1.7 mp -98.28 142.86 13.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 1.72 109.246 -178.104 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -141.2 108.47 5.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 1.04 109.336 174.401 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.473 HG13 HD13 ' A' ' 156' ' ' ILE . 57.3 t -99.05 101.27 11.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.99 109.261 -178.458 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 43.68 83.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 3.13 109.295 -176.785 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 46.48 37.77 8.8 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.444 1.09 . . . . 1.76 111.015 173.943 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -147.47 100.99 3.77 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.582 0.813 . . . . 3.04 110.316 176.295 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 115.04 4.17 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.442 1.759 . . . . 1.27 111.004 179.827 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -74.38 -39.62 62.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 2.19 109.282 178.472 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 148.58 -163.1 28.98 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.532 1.145 . . . . 0.89 110.953 178.903 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 19.5 ttm-85 -109.48 143.62 38.85 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 0.771 . . . . 4.39 110.253 -171.331 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 26.4 t -126.35 143.25 40.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 2.01 109.312 174.223 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 55.9 p -126.05 153.21 44.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.15 . . . . 1.88 110.039 -178.645 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 46.7 m-85 -138.0 133.35 33.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 1.69 110.991 -177.62 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -78.32 141.38 38.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 2.88 110.327 173.52 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.462 HD13 ' HA ' ' A' ' 24' ' ' LEU . 2.1 mm? -116.18 112.15 21.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 2.04 109.329 -179.012 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.5 m-85 -78.26 70.97 4.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 2.39 111.024 -179.233 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.93 -20.02 58.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 1.16 109.305 -176.627 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 33.2 t0 -93.37 43.42 1.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 3.55 109.307 -174.311 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 ptmt -177.9 -37.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 3.24 109.259 176.168 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.6 m -131.08 82.18 64.34 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 0.86 109.239 172.644 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 177.81 8.1 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.506 1.793 . . . . 3.29 110.982 163.621 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? 76.3 -62.0 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 3.97 109.242 -179.196 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 8.6 m -64.2 -48.38 76.12 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.481 1.113 . . . . 1.27 110.423 175.138 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.41 -41.0 93.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.91 109.302 175.811 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 24.4 tp10 -60.4 -48.47 81.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 3.86 110.336 -176.152 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 48.5 t30 -51.15 -58.57 5.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 3.11 109.333 -177.813 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -62.08 -43.97 97.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 3.29 110.94 -176.862 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.0 tpp180 -51.04 -45.68 61.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 5.2 110.301 176.364 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -70.55 -45.53 65.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 1.38 109.31 -173.649 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 59.6 mt -64.6 -32.71 74.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 1.71 109.352 -177.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 57.7 m -65.04 -65.93 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 3.13 109.956 -179.543 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 13.4 t -69.32 -18.41 63.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.175 . . . . 3.11 110.447 -175.288 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 69.4 24.88 75.93 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.46 1.1 . . . . 2.93 110.961 170.214 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 10.3 mm-40 -75.76 -16.87 60.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 0.791 . . . . 5.64 110.306 177.084 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.3 -14.96 56.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 4.12 109.297 -179.472 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 127.28 -23.75 5.43 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 3.91 110.976 172.639 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 5.3 p90 -152.7 175.91 12.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 0.765 . . . . 2.82 110.989 -174.134 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 108.29 131.68 6.52 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.535 1.147 . . . . 2.48 111.018 179.059 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 53.37 35.55 20.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 0.781 . . . . 7.75 110.947 168.82 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -155.88 48.91 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 2.47 109.279 178.16 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -159.9 61.03 0.3 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.548 1.155 . . . . 2.49 111.018 179.881 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' SER . . . . . 0.401 ' HA ' HG22 ' A' ' 157' ' ' THR . 2.4 m 66.6 -175.13 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 0.783 . . . . 6.05 109.968 -178.613 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 39.6 t -137.63 122.84 19.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 5.48 108.306 178.752 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 83.1 t80 -173.98 124.01 0.34 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 9.68 111.002 177.77 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 15.2 t-160 -163.98 -69.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 3.26 109.588 176.747 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 29.9 ttt85 -175.01 130.77 0.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 4.5 110.262 -178.256 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 12.5 mt -133.17 127.87 55.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 1.05 109.329 179.413 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.426 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 76.1 mt -128.35 128.92 23.63 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 1.24 109.291 176.186 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' PRO . . . . . 0.426 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.4 Cg_endo -75.04 126.57 10.03 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.478 1.778 . . . . 0.95 110.998 -178.519 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.42 42.74 40.34 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.543 1.152 . . . . 0.79 110.969 177.487 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.414 ' CD2' ' HG2' ' A' ' 61' ' ' MET . 2.8 t80 -161.12 -63.85 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 0.725 . . . . 2.19 111.028 174.768 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.414 ' HG2' ' CD2' ' A' ' 60' ' ' PHE . 0.4 OUTLIER -163.45 147.06 10.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.551 1.157 . . . . 1.95 111.069 -175.86 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 71.0 m -143.48 148.46 36.09 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 2.67 108.335 177.473 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.589 ' CG ' ' HA ' ' A' ' 113' ' ' PHE . 0.1 OUTLIER -169.32 -149.8 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 6.55 110.256 -176.177 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 64' ' ' GLY . . . . . 0.403 ' N ' ' OE1' ' A' ' 63' ' ' GLN . . . 112.78 108.45 2.92 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.502 1.126 . . . . 4.15 110.976 -175.856 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 65' ' ' GLY . . . . . 0.414 ' O ' ' C ' ' A' ' 66' ' ' ASP . . . 154.69 -163.28 31.18 Favored Glycine 0 CA--C 1.531 1.067 0 N-CA-C 111.003 -0.839 . . . . 3.28 111.003 178.878 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.414 ' C ' ' O ' ' A' ' 65' ' ' GLY . 1.1 p-10 39.67 75.27 0.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 0.765 . . . . 7.49 109.285 179.181 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.415 ' O ' ' CB ' ' A' ' 68' ' ' THR . 2.4 m-85 -153.12 -73.06 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 9.14 111.002 -177.854 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.441 HG22 ' N ' ' A' ' 69' ' ' ARG . 0.4 OUTLIER 74.6 -50.1 0.67 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 6.97 110.424 -174.564 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.441 ' N ' HG22 ' A' ' 68' ' ' THR . 17.0 tpt180 -88.77 67.08 8.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.112 . . . . 8.77 110.321 -179.395 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 34.4 m-70 -74.09 75.67 1.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 5.12 109.586 177.821 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 21.8 t-20 -173.66 -50.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 8.23 109.298 -178.212 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -116.57 27.38 8.01 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.561 1.163 . . . . 7.14 110.974 -175.105 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 4.1 m 63.61 73.28 0.45 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.44 0.73 . . . . 4.34 110.363 176.312 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.98 -147.83 0.67 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.555 1.159 . . . . 3.04 110.975 -178.131 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 72.92 48.03 22.59 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 111.015 -0.834 . . . . 3.0 111.015 177.838 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 1.6 mptm? -73.46 161.46 30.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 0.779 . . . . 4.61 109.24 178.607 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' SER . . . . . 0.661 ' O ' ' N ' ' A' ' 79' ' ' TYR . 44.0 t -107.8 74.17 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 3.96 110.034 -174.952 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 78' ' ' ILE . . . . . 0.45 ' C ' ' O ' ' A' ' 77' ' ' SER . 0.5 OUTLIER 38.24 -87.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 2.62 109.27 176.152 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 79' ' ' TYR . . . . . 0.661 ' N ' ' O ' ' A' ' 77' ' ' SER . 72.4 m-85 -65.62 -11.94 48.93 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 4.14 111.017 -165.355 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.67 -177.44 47.45 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.514 1.134 . . . . 2.82 110.974 178.003 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 36.2 mt-10 -71.04 -34.66 71.47 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.504 0.767 . . . . 3.21 110.278 178.679 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 39.6 mttp -143.12 163.51 32.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 3.88 109.289 -173.774 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 15.0 p90 -168.32 165.65 12.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 2.63 111.007 173.172 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -72.51 156.78 38.66 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.45 1.094 . . . . 6.56 110.323 -172.276 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 8.9 p-10 -73.18 160.9 31.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.173 . . . . 4.33 109.308 177.457 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -86.51 -63.56 1.29 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 4.04 110.306 -179.43 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -176.8 158.4 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 2.73 109.249 179.584 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 52.8 m-85 -102.0 46.98 0.91 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.409 1.068 . . . . 2.16 111.001 179.292 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 67.8 mt -63.33 -29.77 48.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.14 . . . . 1.22 109.301 174.633 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.455 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.1 mm? -82.99 170.72 14.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 2.49 109.295 -179.547 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 15.2 mtpp -140.07 178.77 7.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 2.77 109.268 179.293 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 92' ' ' HIS . . . . . 0.565 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 10.7 m170 -110.6 88.01 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 2.31 109.633 -179.574 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.1 p -66.85 -43.92 82.38 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.466 1.104 . . . . 0.96 110.429 -177.881 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 169.64 -138.58 5.12 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.422 1.076 . . . . 0.58 111.031 -179.125 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 157.75 42.62 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.54 1.811 . . . . 0.75 110.971 -179.372 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 77.16 31.6 51.76 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.394 1.059 . . . . 0.8 110.967 178.442 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 5.7 mm -121.57 125.74 73.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 0.771 . . . . 0.97 109.329 -177.864 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 14.6 tp -82.39 92.34 6.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.426 1.079 . . . . 1.88 109.239 -175.775 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 57.0 m -103.4 161.77 13.57 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 2.6 109.969 -178.511 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -110.56 -177.59 3.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 1.94 111.06 -174.518 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 101' ' ' ALA . . . . . 0.503 ' HB1' ' O ' ' B' ' 204' ' ' MVA . . . -144.84 165.99 26.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 1.59 109.356 -178.51 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -164.4 148.27 9.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 3.97 109.288 -179.175 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -104.05 34.86 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 1.71 109.273 179.305 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 147.73 -170.56 28.43 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.567 1.167 . . . . 2.07 110.976 -178.861 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 124.0 8.32 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.503 1.791 . . . . 2.65 110.998 178.298 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 6.2 m120 59.45 46.21 12.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 4.92 109.313 171.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 24.6 p -109.23 -4.73 16.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 2.95 110.337 173.186 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 10.9 m-80 -60.61 129.63 42.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 4.51 109.283 -172.444 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -126.5 -79.12 0.3 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.521 1.138 . . . . 3.31 111.06 172.551 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 110' ' ' SER . . . . . 0.538 ' O ' ' C ' ' A' ' 111' ' ' GLN . 82.8 p -121.52 -93.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 0.749 . . . . 3.57 109.978 167.204 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.538 ' C ' ' O ' ' A' ' 110' ' ' SER . 22.5 mp0 30.75 78.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 4.43 110.31 168.876 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 112' ' ' PHE . . . . . 0.406 ' O ' ' HG3' ' A' ' 63' ' ' GLN . 1.3 p90 -106.45 -176.32 3.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 3.69 111.005 166.182 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.589 ' HA ' ' CG ' ' A' ' 63' ' ' GLN . 97.0 m-85 -156.77 27.82 0.32 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 5.66 111.036 177.531 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 114' ' ' ILE . . . . . 0.5 HG22 ' H ' ' A' ' 115' ' ' CYS . 1.2 mt 42.04 -144.86 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 3.26 109.294 -176.365 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 115' ' ' CYS . . . . . 0.5 ' H ' HG22 ' A' ' 114' ' ' ILE . 0.7 OUTLIER -167.33 128.68 1.56 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.579 1.175 . . . . 1.58 108.32 174.345 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 26.9 m -114.64 22.31 13.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 1.36 110.385 179.082 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -170.17 177.72 4.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.75 109.376 178.36 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 30.7 tttp -80.9 136.21 36.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 4.03 109.294 178.352 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 22.3 p -134.98 89.18 2.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 1.36 110.448 -179.836 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 78.7 mt-10 -82.25 -17.04 47.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 3.09 110.306 -173.697 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 30.0 p90 -91.94 -11.01 37.4 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.977 -1.12 . . . . 1.28 107.977 -176.064 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 51.9 mt -103.79 -14.66 15.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.167 . . . . 1.17 109.285 173.698 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 123' ' ' ASP . . . . . 0.565 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 16.2 t70 -56.13 -50.45 71.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.588 1.18 . . . . 2.29 109.326 -175.124 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -101.15 67.31 0.46 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 2.67 111.061 179.241 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.47 -51.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 6.11 109.3 -176.4 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 1.1 m-70 -104.18 167.88 9.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 3.03 109.551 -171.779 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 53.4 t -101.66 145.96 10.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.92 109.308 -173.116 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 13.9 t -127.12 132.56 69.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.63 109.324 171.444 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 14.4 p90 -150.08 30.6 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 3.43 110.958 -170.785 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -177.34 176.12 47.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.58 1.175 . . . . 0.65 111.015 175.699 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 2.5 ttpm? -154.7 141.14 18.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 0.762 . . . . 3.07 109.332 -178.717 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 97.4 t -71.06 124.42 27.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.8 109.31 -179.779 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 37.7 tttt -103.93 71.76 1.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 3.65 109.33 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 69.27 159.0 0.17 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 3.26 110.27 -176.184 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 106.58 0.63 37.18 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.83 111.029 -176.855 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.3 mtp -56.55 -28.12 59.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 1.45 111.051 -179.745 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 69.4 m-80 -64.26 -37.48 87.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 3.33 109.291 -178.437 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 138' ' ' ILE . . . . . 0.465 HD12 ' N ' ' A' ' 138' ' ' ILE . 1.9 mp -72.11 -33.38 46.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 1.11 109.25 -179.644 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 73.0 t -69.83 -36.64 70.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.95 109.341 175.327 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -69.76 -26.32 64.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.092 . . . . 3.98 110.326 -179.366 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -72.96 -41.19 64.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 1.1 109.324 173.709 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 26.3 ttp -64.2 -46.12 85.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.586 1.179 . . . . 1.49 111.023 -177.665 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.28 -21.73 65.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 4.53 110.247 -175.474 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 2.5 tpp180 -67.02 -27.09 67.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 5.34 110.271 -176.659 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 28.2 m-85 -85.98 -6.48 59.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 3.13 110.976 -177.349 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -76.0 -164.0 15.68 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.521 1.138 . . . . 1.46 110.953 178.694 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 14.5 t -153.72 -78.64 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.767 . . . . 3.53 110.017 179.231 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 8.2 ptm180 -179.96 -38.06 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.535 1.147 . . . . 7.84 110.261 -179.268 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 24.6 p-10 -60.12 -26.63 66.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 2.86 109.317 176.745 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 104.97 25.54 6.74 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.491 1.119 . . . . 2.42 110.983 177.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 36.6 ttpt -132.3 140.49 48.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 6.44 109.33 177.067 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 24.2 p -83.38 159.43 21.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 2.4 110.386 -177.578 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 3.2 t -80.34 -11.74 59.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 3.78 110.045 174.143 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 66.5 mttt -125.11 -147.38 0.37 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 5.39 109.265 176.335 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -134.2 117.97 17.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 4.62 109.34 -176.364 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 156' ' ' ILE . . . . . 0.542 ' O ' HG23 ' A' ' 157' ' ' THR . 14.8 mm -89.02 146.75 5.79 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.621 1.201 . . . . 1.56 109.315 176.463 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 157' ' ' THR . . . . . 0.542 HG23 ' O ' ' A' ' 156' ' ' ILE . 0.2 OUTLIER -155.07 138.93 16.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 1.54 110.434 175.271 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 3.3 mt -83.98 110.69 18.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 1.35 109.332 175.367 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.69 -63.68 1.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.86 109.302 179.404 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 44.6 m-20 -162.97 170.28 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 3.36 109.241 -177.881 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.7 p -163.18 177.09 9.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.383 1.052 . . . . 1.66 108.332 -178.417 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 168.19 -169.48 41.49 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.514 1.134 . . . . 1.4 110.95 175.058 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 21.3 tt0 -102.72 137.17 41.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 0.785 . . . . 2.88 110.338 -178.326 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 34.7 mt -79.68 72.64 6.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.422 1.077 . . . . 2.04 109.343 177.94 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 6.92 110.335 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.866 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.425 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.414 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.388 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.405 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.662 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.374 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.43 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.68 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 38.8 t -54.16 142.45 7.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 1.3 109.305 -173.442 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.428 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.425 1.078 . . . . 1.61 109.241 -179.053 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 3' ' ' ASN . 83.4 mtp . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.588 0.232 . . . . 8.34 110.967 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 89.8 t 62.15 -81.17 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.413 1.071 . . . . 4.85 109.246 -179.629 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ASN . . . . . 0.443 ' N ' ' O ' ' A' ' 1' ' ' MET . 2.2 m-80 49.53 88.03 0.12 Allowed Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 2.76 109.331 -176.878 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 147.33 33.45 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.456 1.766 . . . . 1.43 110.935 -178.443 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 61.9 m -115.85 143.48 45.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.101 . . . . 1.3 110.384 -175.559 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 18.4 m -136.03 172.12 16.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 1.17 109.325 179.134 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 27.3 p90 -152.18 150.14 29.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.418 1.074 . . . . 2.08 111.07 175.073 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 53.4 m-85 -133.39 122.94 24.48 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.478 1.112 . . . . 3.42 111.026 174.841 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -79.86 124.21 28.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 2.22 109.246 179.744 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 17.5 mm -101.58 133.47 44.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 1.23 109.309 -175.705 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -125.25 123.19 38.97 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.522 1.139 . . . . 1.06 109.313 -179.647 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 95.1 t -104.43 99.7 8.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.563 1.164 . . . . 1.21 109.296 178.062 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 49.42 82.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 2.48 109.32 -178.696 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 46.04 44.88 14.44 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.427 1.08 . . . . 1.51 111.073 175.612 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 30.6 tt0 -154.54 104.67 2.36 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.449 0.735 . . . . 4.12 110.358 177.284 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 113.73 3.86 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.499 1.789 . . . . 1.1 111.019 -179.086 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -70.02 -44.0 70.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.569 1.168 . . . . 1.9 109.296 179.146 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 148.28 -176.7 26.97 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.405 1.065 . . . . 0.89 111.029 179.575 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -93.82 127.99 39.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 4.96 110.254 179.849 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 37.3 t -79.21 -55.04 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.409 1.068 . . . . 3.36 109.292 -178.751 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 77.4 122.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 1.86 109.995 177.456 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 16.0 m-85 -128.84 163.26 25.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 1.89 110.98 178.823 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -125.8 133.01 52.16 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 2.05 110.224 175.774 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 47.3 mt -100.22 141.84 32.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 2.12 109.363 -174.671 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.443 ' O ' HG22 ' A' ' 29' ' ' VAL . 43.5 m-85 -96.5 74.4 2.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.579 1.175 . . . . 1.89 111.005 176.952 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -83.82 1.47 42.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 1.03 109.29 -173.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 44.4 t0 -90.64 40.76 1.03 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 2.31 109.363 -178.45 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.79 -36.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 3.71 109.275 -178.772 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.985 HG11 ' CE1' ' A' ' 129' ' ' PHE . 18.9 m -126.61 72.1 73.56 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 1.35 109.235 177.597 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -12.83 21.65 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.479 1.778 . . . . 2.5 111.027 -177.66 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 67.6 mttt -78.89 -58.6 3.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 4.94 109.384 -178.424 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 86.5 m -72.67 -31.76 65.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.416 1.073 . . . . 1.5 110.43 -174.125 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.21 -36.54 82.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.7 109.329 178.004 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.8 tp10 -68.79 -32.44 72.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 3.76 110.3 178.128 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 30.4 m-80 -77.59 51.94 0.94 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 3.18 109.322 173.262 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -173.45 -52.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 3.0 110.987 -176.205 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 8.3 tmm_? -61.65 -39.47 91.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.593 1.183 . . . . 5.41 110.275 175.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.43 -36.37 83.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 1.1 109.315 -178.193 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 96.9 mt -75.36 -33.15 61.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 1.57 109.279 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 14.7 m -75.19 -24.6 57.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 2.3 109.994 -179.318 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 90.8 m -99.13 -67.26 0.86 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.428 1.08 . . . . 3.6 110.443 -177.91 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.2 -11.91 24.2 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.59 1.181 . . . . 3.3 111.057 -177.796 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 8.7 tp10 -71.45 73.05 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 0.777 . . . . 6.76 110.282 177.893 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -176.25 -39.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 4.05 109.353 -172.625 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 171.45 -42.3 0.18 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.44 1.087 . . . . 4.83 111.019 -178.749 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 7.3 p90 -168.78 173.0 7.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 4.01 110.986 -174.118 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -125.17 -156.92 9.5 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.465 1.103 . . . . 2.78 110.968 -177.452 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -98.98 9.9 42.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 0.767 . . . . 7.0 110.962 -178.467 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' LYS . . . . . 0.428 ' HZ3' ' C ' ' A' ' 160' ' ' ASP . 0.1 OUTLIER -75.2 80.03 2.32 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 5.23 109.32 -179.837 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 153.65 50.12 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.521 1.138 . . . . 4.18 111.02 176.23 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 40.2 m -162.21 165.28 27.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 0.781 . . . . 5.4 110.094 -178.079 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 22.3 p -147.5 152.93 38.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 3.87 108.27 178.516 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -70.63 171.27 10.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 7.34 110.985 -178.096 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 4.8 p80 -157.58 38.41 0.28 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.414 1.071 . . . . 2.7 109.581 -178.036 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -172.8 93.62 0.11 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 4.8 110.272 179.713 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 10.2 mt -133.04 120.07 39.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 1.15 109.271 178.301 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 46.8 mt -136.48 131.95 18.6 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 1.02 109.282 179.218 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 133.53 16.6 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.448 1.762 . . . . 1.2 110.948 -179.329 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 72.76 37.57 57.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.568 1.168 . . . . 1.06 110.97 178.656 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.427 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 2.6 t80 -156.69 -68.68 0.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 2.03 110.995 175.716 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.427 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.48 173.41 5.58 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.618 1.199 . . . . 1.32 111.008 -175.283 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 62' ' ' CYS . . . . . 0.663 ' O ' ' CB ' ' A' ' 63' ' ' GLN . 0.5 OUTLIER -160.0 126.87 4.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 3.06 108.321 -175.179 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.663 ' CB ' ' O ' ' A' ' 62' ' ' CYS . 23.4 tt0 119.79 162.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.451 1.094 . . . . 8.67 110.253 155.773 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 168.24 -132.23 2.52 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.508 1.13 . . . . 2.37 110.968 -171.872 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 95.15 -113.39 4.6 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.035 -0.826 . . . . 2.71 111.035 167.546 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.421 ' OD2' ' N ' ' A' ' 76' ' ' LYS . 4.9 t70 71.82 166.88 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 0.793 . . . . 6.87 109.301 -175.242 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 85.1 m-85 -69.01 72.37 0.25 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.12 . . . . 4.81 111.0 173.742 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.498 ' HA ' ' N ' ' A' ' 75' ' ' GLY . 2.0 t -100.08 63.74 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 7.77 110.402 -161.712 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.502 ' O ' ' N ' ' A' ' 71' ' ' ASN . 0.1 OUTLIER 32.76 80.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 8.92 110.278 176.825 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 33.8 m80 -66.46 71.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 5.36 109.613 -176.249 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.502 ' N ' ' O ' ' A' ' 69' ' ' ARG . 5.6 m-20 174.17 40.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.105 . . . . 7.91 109.261 179.26 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 149.59 -91.77 0.14 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.498 1.124 . . . . 5.86 110.956 -175.128 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 2.0 t -172.8 114.24 0.27 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 4.43 110.426 -173.795 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -134.13 -154.02 7.14 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.49 1.119 . . . . 4.05 111.049 -178.603 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' GLY . . . . . 0.498 ' N ' ' HA ' ' A' ' 68' ' ' THR . . . 141.95 84.42 0.08 OUTLIER Glycine 0 CA--C 1.531 1.04 0 N-CA-C 110.951 -0.86 . . . . 2.7 110.951 177.408 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.421 ' N ' ' OD2' ' A' ' 66' ' ' ASP . 45.9 mttm -84.09 176.88 8.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.568 0.804 . . . . 4.64 109.31 -165.05 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 77' ' ' SER . . . . . 0.533 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 18.0 t -136.23 -168.33 2.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.579 1.175 . . . . 2.24 110.083 177.926 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 78' ' ' ILE . . . . . 0.533 ' N ' ' OG ' ' A' ' 77' ' ' SER . 4.1 pt -95.38 -18.51 6.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 1.98 109.3 -175.757 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 37.2 m-85 -109.61 -0.44 18.67 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.436 1.085 . . . . 3.51 110.991 -179.269 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 163.08 -140.21 6.36 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.127 . . . . 3.07 110.994 -179.619 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.1 mt-10 -99.97 -30.12 12.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 0.781 . . . . 4.45 110.363 172.639 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 73.0 mttt -142.8 169.82 16.85 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.487 1.117 . . . . 4.71 109.299 -178.441 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 36.0 p90 -164.56 168.51 18.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 3.92 110.946 173.127 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -68.74 165.7 19.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 3.92 110.337 -171.858 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 44.8 m-20 -91.76 168.6 11.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 3.13 109.257 177.908 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -97.66 -58.51 1.98 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.521 1.138 . . . . 3.81 110.268 179.045 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 15.9 p30 178.21 -178.34 0.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 2.58 109.263 -176.036 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 92.1 m-85 -126.42 47.15 2.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.42 1.075 . . . . 2.18 111.002 172.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 60.7 mt -68.41 -22.66 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.599 1.187 . . . . 0.89 109.301 -179.204 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.546 HD22 ' N ' ' A' ' 90' ' ' LEU . 1.6 mm? -92.14 175.29 6.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 2.64 109.327 -177.363 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 40.2 mtmt -144.03 179.98 6.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.086 . . . . 2.86 109.346 -178.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 29.4 m80 -100.3 89.26 3.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 2.69 109.591 174.103 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 21.6 p -74.81 -18.76 60.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 1.14 110.385 -172.937 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 149.54 -148.73 20.35 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.506 1.129 . . . . 0.6 110.965 179.751 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 150.34 38.13 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.539 1.81 . . . . 0.63 111.032 -178.008 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.37 11.42 58.39 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.462 1.101 . . . . 0.98 111.026 178.824 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.6 mm -96.15 135.95 28.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 0.766 . . . . 0.9 109.255 -177.015 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 4.8 tt -100.77 112.37 24.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 1.71 109.285 179.133 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 66.3 m -121.71 154.27 37.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 2.07 110.043 -177.089 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 88.2 mtp -111.12 133.56 53.39 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.566 1.166 . . . . 2.2 111.017 -177.62 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -78.74 160.05 27.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 1.8 109.309 177.68 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -166.69 133.05 2.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.367 1.042 . . . . 2.92 109.296 -174.903 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -93.75 56.9 2.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 1.48 109.286 177.66 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 113.7 179.54 19.11 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.524 1.14 . . . . 1.19 110.979 -179.861 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 141.77 27.02 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.435 1.755 . . . . 1.6 111.004 -177.755 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 80.1 m-20 53.06 34.07 16.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 3.25 109.252 175.699 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 107' ' ' THR . . . . . 0.466 ' O ' ' CG2' ' A' ' 107' ' ' THR . 1.0 OUTLIER -123.62 3.37 8.95 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 2.52 110.425 177.817 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 5.1 p30 -57.61 136.95 56.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.427 1.079 . . . . 3.98 109.337 -174.154 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -97.54 -64.47 0.89 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.477 1.11 . . . . 2.1 110.979 -179.738 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 110' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 111' ' ' GLN . 1.8 t 171.44 -35.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 0.795 . . . . 3.24 110.006 -176.928 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.432 ' C ' ' O ' ' A' ' 110' ' ' SER . 10.7 mp0 -35.55 124.25 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 3.94 110.264 179.127 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 1.5 p90 -119.72 142.32 48.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 2.82 110.983 171.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.58 ' CG ' ' O ' ' A' ' 113' ' ' PHE . 22.5 p90 -135.54 99.67 4.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 4.84 110.984 -173.389 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 114' ' ' ILE . . . . . 0.57 ' N ' ' O ' ' A' ' 62' ' ' CYS . 5.4 mt -47.66 129.32 3.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 1.62 109.333 -176.372 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 87.5 m -92.31 119.99 32.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 1.61 108.338 173.449 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 28.6 m -111.76 36.8 3.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 1.61 110.44 -179.184 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.27 172.01 4.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.7 109.262 177.583 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 13.0 ttpt -87.32 87.55 7.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.577 1.173 . . . . 3.33 109.325 -178.817 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 69.2 p -90.15 97.32 11.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.88 110.386 -177.922 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -74.4 -26.23 59.96 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.431 1.082 . . . . 2.96 110.311 -175.187 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 14.9 p90 -85.83 -2.14 57.95 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.011 -1.107 . . . . 0.91 108.011 -172.008 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.4 mt -114.55 6.44 15.82 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.41 1.069 . . . . 1.2 109.33 175.909 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 38.3 t70 -70.06 -41.54 74.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 2.1 109.257 -173.765 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -116.26 57.34 0.5 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.552 1.157 . . . . 2.41 111.031 -177.024 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -154.73 -54.8 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 0.772 . . . . 5.68 109.285 -174.629 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.637 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 24.2 m-70 -98.7 166.58 11.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 2.22 109.504 -173.058 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 127' ' ' VAL . . . . . 0.606 ' CG1' ' CE2' ' A' ' 129' ' ' PHE . 75.6 t -99.4 144.42 12.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.138 . . . . 1.52 109.295 -175.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 128' ' ' VAL . . . . . 0.465 ' O ' ' CD1' ' A' ' 129' ' ' PHE . 3.5 t -137.67 109.36 6.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.585 1.178 . . . . 0.97 109.292 -177.37 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.985 ' CE1' HG11 ' A' ' 29' ' ' VAL . 23.3 m-85 -138.09 42.16 2.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 7.4 111.013 177.762 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 177.75 171.57 41.32 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.514 1.134 . . . . 0.71 110.942 174.845 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -158.54 167.39 29.72 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.536 0.786 . . . . 3.04 109.216 175.107 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 73.9 t -74.09 143.82 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 1.14 109.343 -179.164 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -91.58 -76.7 0.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.163 . . . . 4.17 109.298 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -147.01 76.25 1.41 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 3.35 110.351 -178.649 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -168.8 36.85 0.2 Allowed Glycine 0 CA--C 1.528 0.899 0 O-C-N 124.456 1.098 . . . . 0.84 111.075 177.736 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 2.3 mtp -69.6 -22.63 63.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 0.742 . . . . 1.53 110.941 -179.112 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 5.7 t30 -68.46 -40.58 80.97 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.567 1.167 . . . . 3.27 109.27 -176.942 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 138' ' ' ILE . . . . . 0.428 HD12 ' N ' ' A' ' 138' ' ' ILE . 2.2 mp -69.12 -30.79 47.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.36 109.244 179.572 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 59.8 t -70.88 -40.83 76.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 1.09 109.304 177.091 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.48 -29.75 69.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 3.86 110.216 -179.61 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -69.07 -46.48 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.93 109.276 174.56 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 1.9 mmm -51.55 -56.65 12.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 1.63 110.987 -178.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -64.28 -23.58 67.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 3.07 110.262 -171.627 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.59 -30.12 71.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 6.1 110.343 179.02 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 25.1 m-85 -101.73 17.63 22.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.443 1.089 . . . . 3.14 110.992 -175.603 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -89.15 -146.97 14.28 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.582 1.176 . . . . 1.84 110.992 177.665 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 53.8 p -154.81 176.98 11.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 0.781 . . . . 4.7 110.065 179.533 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 11.4 ptm85 -80.6 -23.25 39.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.168 . . . . 7.51 110.296 -179.045 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 2.8 p30 -92.62 -38.44 11.87 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.435 1.084 . . . . 4.32 109.25 -177.348 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 138.94 -41.02 1.39 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.51 1.131 . . . . 2.9 110.936 178.114 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 11.0 tmtt? -59.07 126.26 26.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.437 0.728 . . . . 5.52 109.262 -177.677 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 81.7 p -60.55 153.29 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 3.28 110.423 -174.508 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 77.8 p -76.55 -10.36 59.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 3.66 110.002 -173.015 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 3.4 ptpp? -152.91 -107.55 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 5.3 109.257 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 12.6 tptm -143.58 121.19 11.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 4.68 109.324 -173.325 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 5.8 mm -117.26 136.16 55.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.515 1.134 . . . . 1.67 109.344 175.118 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 30.0 p -141.77 161.75 37.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 1.37 110.363 -179.08 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 14.6 mt -102.16 112.4 35.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 2.05 109.258 179.539 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -67.77 -59.9 2.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.081 . . . . 0.91 109.315 -176.013 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 160' ' ' ASP . . . . . 0.428 ' C ' ' HZ3' ' A' ' 49' ' ' LYS . 1.7 p30 -166.32 169.38 14.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 3.36 109.354 -176.804 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 28.1 p -146.78 177.78 8.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.543 1.152 . . . . 2.4 108.22 -178.617 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 179.29 171.18 42.11 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.123 . . . . 1.54 111.0 175.873 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 10.9 pt20 -109.99 148.04 32.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 0.773 . . . . 2.99 110.309 178.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 27.1 mt -111.21 75.7 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 1.83 109.283 179.003 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 5.52 110.283 -177.611 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.811 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.41 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.411 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.404 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.419 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.672 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.374 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.398 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.743 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 46.5 t -48.51 133.56 6.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.416 1.072 . . . . 1.35 109.317 -173.093 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.418 1.074 . . . . 1.52 109.299 -178.362 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.471 ' H1 ' ' NH2' ' A' ' 37' ' ' ARG . 15.1 ptp . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.512 0.196 . . . . 9.95 111.018 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -138.03 -70.45 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.414 1.072 . . . . 5.01 109.313 177.126 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -168.77 74.22 0.79 Allowed Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.523 1.14 . . . . 3.54 109.276 177.037 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 169.86 21.69 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.436 1.756 . . . . 1.31 111.014 -179.41 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -124.92 146.44 49.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.455 1.097 . . . . 1.33 110.4 177.931 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.9 t -136.91 156.2 34.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 2.53 109.268 -177.058 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.8 p90 -124.74 148.87 47.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 2.34 110.96 177.61 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 71.7 m-85 -137.58 136.18 37.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 3.74 111.015 177.691 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -97.25 124.54 41.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 2.73 109.304 -179.288 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.532 HD12 ' N ' ' A' ' 10' ' ' ILE . 2.8 mp -102.5 127.92 55.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 1.2 109.313 178.437 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -112.02 116.98 31.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 1.03 109.317 -178.566 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 94.5 t -98.55 97.4 5.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.97 109.35 175.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER 55.57 81.55 0.12 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.618 1.199 . . . . 2.27 109.27 177.783 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.23 39.97 7.36 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.579 1.174 . . . . 1.52 111.007 175.243 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -154.62 120.62 2.71 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.503 0.767 . . . . 4.08 110.261 178.727 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 112.06 3.47 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.528 1.804 . . . . 1.16 111.002 -179.765 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 53.8 tp -72.22 -43.24 64.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 1.99 109.295 -178.186 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 163.99 -177.68 39.68 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.521 1.138 . . . . 0.75 110.964 -178.457 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 20.6 mtt85 -115.03 121.52 43.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 0.734 . . . . 5.22 110.309 -178.366 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 41.1 t -97.8 132.99 41.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 2.07 109.303 177.874 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 39.6 m -117.33 144.88 44.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 1.76 110.061 -176.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 72.1 m-85 -130.15 167.51 18.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 1.69 111.02 -176.136 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.0 pt-20 -132.16 134.19 45.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 2.51 110.282 171.012 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.429 HD22 ' N ' ' A' ' 24' ' ' LEU . 2.3 mm? -101.64 159.05 15.64 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.545 1.153 . . . . 2.37 109.314 -178.181 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 76.7 m-85 -117.99 70.2 0.8 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 2.11 110.965 175.742 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -54.08 -32.14 53.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 1.8 109.314 -175.648 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.4 t70 -57.76 -43.76 85.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 3.0 109.261 -178.162 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 55.5 mtmt -95.81 -21.87 17.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 3.97 109.302 -170.805 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -142.82 80.13 14.23 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 1.9 109.252 -179.847 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 165.58 30.96 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.441 1.758 . . . . 3.68 111.02 171.66 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 18.3 ttmt 76.9 -57.41 0.53 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.536 1.148 . . . . 4.17 109.3 -177.05 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' THR . . . . . 0.466 HG21 ' OE2' ' A' ' 86' ' ' GLU . 0.3 OUTLIER -54.91 -53.87 49.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 1.19 110.396 174.241 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.98 -35.07 74.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 1.09 109.283 179.822 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 33.1 tt0 -61.95 -55.82 25.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 3.69 110.309 -177.65 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 38.4 t30 -54.25 -48.94 70.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 3.61 109.293 -177.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -60.39 -50.97 71.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.422 1.076 . . . . 4.46 110.962 -177.119 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.471 ' NH2' ' H1 ' ' A' ' 1' ' ' MET . 2.5 tmm_? -65.34 -35.99 82.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.565 1.166 . . . . 4.26 110.293 -175.412 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -68.55 -48.49 64.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 1.73 109.347 -176.247 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 45.1 mt -60.5 -36.66 78.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 2.14 109.272 -175.064 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 14.8 m -59.07 -22.34 60.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 2.07 109.961 -177.098 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.9 t -133.25 37.08 3.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.469 1.106 . . . . 2.78 110.356 174.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -83.17 60.45 4.89 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.534 1.146 . . . . 2.5 110.988 -169.576 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.8 mt-10 -62.39 -13.03 25.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 7.79 110.286 171.847 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 24.4 ttpt -54.32 -36.03 63.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 3.82 109.287 176.495 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -156.8 -54.48 0.01 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.429 1.081 . . . . 4.24 111.038 -176.505 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.7 p90 -161.7 165.19 28.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 0.759 . . . . 3.02 110.93 -174.75 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.421 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . -168.42 85.32 0.09 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.464 1.102 . . . . 3.87 111.054 -178.474 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.421 ' C ' ' O ' ' A' ' 47' ' ' GLY . 62.8 m-85 36.62 59.42 1.01 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 0.76 . . . . 6.2 111.015 177.543 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -137.62 29.69 2.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 3.96 109.323 177.124 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -173.61 41.05 0.14 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.488 1.117 . . . . 3.68 110.947 178.559 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 26.0 t -130.83 152.57 50.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 0.781 . . . . 4.72 109.999 -173.771 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 4.7 m -105.77 -152.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 4.39 108.276 174.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.436 ' CE1' HG22 ' A' ' 156' ' ' ILE . 7.0 m-85 -120.44 141.82 49.8 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 1.128 . . . . 6.93 111.031 179.832 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 24.4 m80 -68.79 -77.27 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 2.96 109.574 179.711 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 63.7 mtt85 -140.6 158.37 44.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 4.53 110.345 -174.458 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 8.8 mt -140.68 121.72 14.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.512 1.133 . . . . 0.84 109.286 176.706 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 62.6 mt -134.47 120.85 14.89 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.9 109.248 178.735 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 128.15 11.24 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.496 1.787 . . . . 1.11 110.999 -177.542 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 85.91 23.37 45.89 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.472 1.107 . . . . 1.16 111.009 177.19 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -140.58 -66.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 0.754 . . . . 2.09 110.947 175.877 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.597 ' SD ' ' CE2' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -167.01 158.51 12.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 1.73 110.991 -172.215 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 62' ' ' CYS . . . . . 0.824 ' SG ' ' SD ' ' A' ' 142' ' ' MET . 0.0 OUTLIER -132.4 170.69 14.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 2.0 108.308 167.75 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.556 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 2.6 tp-100 -174.55 -116.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 6.93 110.245 172.453 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 137.16 -145.97 17.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.498 1.124 . . . . 2.22 110.958 -174.401 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 70.88 39.18 64.94 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 111.039 -0.825 . . . . 2.61 111.039 174.568 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 10.4 t0 -85.48 90.03 7.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 0.742 . . . . 6.11 109.325 -178.684 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 15.4 m-85 -92.13 -49.8 6.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 4.97 110.998 164.738 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.401 ' O ' ' N ' ' A' ' 70' ' ' HIS . 44.8 p 48.12 26.91 1.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 7.27 110.428 172.282 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 41.79 28.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 1.159 . . . . 6.98 110.292 178.449 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.401 ' N ' ' O ' ' A' ' 68' ' ' THR . 21.9 m80 39.77 58.81 2.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 6.34 109.618 -175.645 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.486 ' CG ' ' N ' ' A' ' 72' ' ' GLY . 2.9 p30 -145.13 -43.11 0.23 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 7.24 109.312 175.382 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 72' ' ' GLY . . . . . 0.486 ' N ' ' CG ' ' A' ' 71' ' ' ASN . . . 160.58 -48.76 0.38 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.445 1.09 . . . . 4.31 111.013 175.636 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 22.7 m -100.55 -78.66 0.51 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 0.788 . . . . 3.86 110.437 -173.292 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 47.36 -122.32 7.25 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.435 1.084 . . . . 3.56 110.941 172.885 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 84.59 65.88 1.49 Allowed Glycine 0 CA--C 1.529 0.915 0 N-CA-C 111.003 -0.839 . . . . 2.58 111.003 -171.49 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 18.8 ptpt -61.74 164.11 6.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.451 0.736 . . . . 8.74 109.319 -164.446 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 27.3 t -162.69 168.18 21.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 2.53 110.036 179.399 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 11.4 pt -79.49 -12.76 13.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.106 . . . . 1.83 109.264 -175.552 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 11.8 m-85 -104.19 15.65 27.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 2.3 110.949 -176.247 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 95.01 52.37 1.78 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 2.45 111.012 175.936 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 81.89 -48.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 0.792 . . . . 4.06 110.321 173.267 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.1 mttm -131.97 169.08 16.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 5.78 109.275 -177.641 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 39.7 p90 -163.53 171.77 15.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 3.55 111.002 176.794 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -61.21 169.69 2.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.565 1.165 . . . . 4.38 110.319 -171.623 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -89.54 -157.29 0.45 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 2.81 109.303 176.741 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.466 ' OE2' HG21 ' A' ' 32' ' ' THR . 1.0 OUTLIER -138.76 -93.37 0.19 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 5.85 110.309 -177.924 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 12.3 p30 -158.3 179.93 8.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 2.95 109.331 -174.66 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 54.5 m-85 -126.07 39.07 4.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 2.68 111.035 178.119 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 61.3 mt -73.94 -23.62 19.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 1.18 109.285 179.549 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.422 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.1 mm? -87.38 169.28 12.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 2.79 109.302 -177.488 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 42.7 mtpt -140.68 177.94 7.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 3.11 109.302 -178.592 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 15.7 m80 -106.9 94.79 5.3 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.407 1.067 . . . . 2.39 109.56 176.344 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.6 p -69.05 -28.53 66.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.468 1.105 . . . . 0.94 110.425 -178.942 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 151.49 -134.89 4.83 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.519 1.137 . . . . 0.67 111.005 178.668 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 147.82 34.13 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.517 1.798 . . . . 0.65 111.029 -178.597 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.57 34.82 12.81 Favored Glycine 0 CA--C 1.532 1.094 0 O-C-N 124.595 1.184 . . . . 0.81 110.989 177.522 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 9.5 mm -124.19 134.1 67.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.612 0.831 . . . . 1.12 109.255 -179.243 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 2.6 tt -96.01 99.42 11.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 2.07 109.232 -175.289 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 21.2 p -93.23 176.82 6.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 2.27 109.991 179.393 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 59.7 mtp -114.94 177.55 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.584 1.177 . . . . 2.7 111.017 -176.081 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -142.24 141.01 32.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 1.64 109.308 176.562 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -162.21 155.93 21.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.091 . . . . 2.96 109.258 -174.423 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -115.0 30.4 7.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.153 . . . . 1.24 109.341 179.709 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 138.93 -171.07 23.77 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.508 1.13 . . . . 1.16 111.047 -175.295 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 125.17 9.12 Favored 'Trans proline' 0 C--N 1.359 1.1 0 O-C-N 124.563 1.822 . . . . 1.8 111.034 -178.911 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 30.0 t-20 64.8 45.42 3.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 5.25 109.279 176.55 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 23.6 p -119.98 -4.94 10.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 2.72 110.437 171.777 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.04 131.75 44.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 4.34 109.267 -175.313 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -116.85 -147.37 8.65 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.496 1.123 . . . . 3.18 111.046 174.633 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 45.7 m -79.05 -9.41 59.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 0.756 . . . . 3.22 110.015 179.654 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 6.3 pt20 -69.0 107.15 3.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 4.13 110.283 175.757 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -101.07 -150.11 0.39 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 4.84 111.013 175.83 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.597 ' CE2' ' SD ' ' A' ' 61' ' ' MET . 0.0 OUTLIER -178.4 117.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 4.94 111.035 171.131 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 11.0 mt -82.8 113.43 22.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.96 109.345 -179.316 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 90.3 m -77.46 129.25 35.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 1.53 108.283 175.721 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.9 m -114.62 27.54 9.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 1.21 110.379 179.138 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -168.81 -179.52 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.57 109.278 179.742 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 3.0 ttmt -78.03 115.58 17.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 4.09 109.326 179.83 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 73.9 p -118.52 82.75 1.9 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.588 1.18 . . . . 1.03 110.402 176.456 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -74.33 -18.74 60.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.542 1.151 . . . . 3.83 110.28 -173.625 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 13.3 p90 -87.95 -4.03 58.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.84 108.016 -174.13 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 72.6 mt -112.84 1.42 15.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 1.35 109.279 175.884 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 21.5 t70 -70.72 127.29 32.15 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.563 1.164 . . . . 2.61 109.343 -173.728 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 53.36 29.54 38.45 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.534 1.147 . . . . 2.99 110.998 -179.521 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.17 -53.2 1.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 0.792 . . . . 7.6 109.307 -176.026 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.601 ' CE1' ' HN3' ' B' ' 204' ' ' MVA . 0.1 OUTLIER -105.16 18.55 22.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 2.7 109.671 -173.2 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 40.8 t 66.06 154.48 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.489 1.118 . . . . 2.29 109.29 174.117 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 69.8 t -135.48 102.24 3.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.404 1.065 . . . . 1.09 109.312 173.137 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.799 ' CG ' ' O ' ' A' ' 129' ' ' PHE . 1.5 t80 -110.01 57.6 0.61 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.571 1.17 . . . . 4.04 111.006 -178.344 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 141.14 179.77 18.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.397 1.06 . . . . 1.11 110.976 163.743 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.79 163.11 37.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 0.741 . . . . 3.2 109.254 176.253 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 21.3 t -94.0 122.14 45.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.581 1.176 . . . . 0.94 109.291 177.191 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.36 -27.93 13.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 3.64 109.285 -178.812 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 16.0 mt-10 -154.08 145.87 23.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 3.22 110.311 -176.522 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 98.42 15.05 36.22 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.485 1.115 . . . . 0.69 110.978 176.628 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.4 -36.82 76.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 0.756 . . . . 1.49 111.027 178.031 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -73.06 -26.55 61.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.572 1.17 . . . . 3.05 109.247 -178.182 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 46.2 mm -73.84 -39.45 52.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.98 109.322 176.471 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 39.3 t -65.07 -42.19 93.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.84 109.311 177.775 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -63.88 -41.56 97.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.441 1.088 . . . . 3.37 110.349 179.073 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -61.16 -45.01 96.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.9 109.312 177.935 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 142' ' ' MET . . . . . 0.824 ' SD ' ' SG ' ' A' ' 62' ' ' CYS . 14.5 ttm -55.91 -48.02 76.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 1.71 111.061 177.649 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 -58.75 -36.56 74.55 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 2.57 110.282 179.67 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 65.7 ttt-85 -61.02 -27.61 68.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 6.29 110.325 -176.393 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -97.18 18.13 15.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 3.34 110.954 -177.214 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.35 -156.52 21.44 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.56 1.162 . . . . 1.56 110.936 178.295 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 2.8 t -158.19 168.92 25.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 0.752 . . . . 3.06 109.981 -178.721 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 19.6 ptp180 -88.28 -10.02 50.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 7.74 110.242 -172.496 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 10.2 p30 -67.77 -25.7 65.75 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.464 1.102 . . . . 3.19 109.285 -176.916 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 138.65 -44.33 1.11 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.521 1.138 . . . . 3.53 111.052 176.922 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 22.0 tttt -126.72 149.99 49.29 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.529 0.782 . . . . 5.39 109.192 -174.738 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 152' ' ' THR . . . . . 0.469 ' OG1' ' N ' ' A' ' 153' ' ' SER . 5.3 t -70.51 -174.76 0.91 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 2.9 110.363 178.821 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 153' ' ' SER . . . . . 0.469 ' N ' ' OG1' ' A' ' 152' ' ' THR . 99.0 p -129.55 35.36 4.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 3.47 110.009 -176.902 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 20.0 mmtm -126.92 -149.02 0.4 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 4.95 109.26 -178.632 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -139.88 69.04 1.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 4.84 109.312 178.097 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 156' ' ' ILE . . . . . 0.436 HG22 ' CE1' ' A' ' 53' ' ' PHE . 27.3 mt -83.75 123.38 38.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.592 1.182 . . . . 1.33 109.34 -176.635 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 66.8 p -137.54 163.95 29.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 1.64 110.428 179.322 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 76.2 mt -87.13 130.14 37.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 1.44 109.325 175.681 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -85.74 -50.56 7.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.05 109.243 -175.734 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 3.5 p30 -167.5 170.82 10.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.562 1.164 . . . . 3.25 109.301 -175.065 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.4 p -162.5 162.75 27.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 2.14 108.252 178.423 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -143.67 -129.18 2.24 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.544 1.153 . . . . 1.69 110.965 -179.782 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -165.68 142.12 5.32 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.644 0.849 . . . . 2.65 110.31 -179.467 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.4 mt -126.24 64.93 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 2.1 109.305 177.841 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.8 pm0 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 5.2 110.242 -179.857 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.855 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.426 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.431 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.435 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.437 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.672 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.368 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.425 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.681 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 65.5 t -69.99 138.24 22.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 1.58 109.339 -174.178 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.429 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 1.81 109.259 179.687 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.8 mpp? . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.447 0.165 . . . . 10.11 110.946 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 27.4 m -136.33 158.65 38.24 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.499 1.124 . . . . 6.08 109.318 -179.666 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 58.0 m-80 -75.51 148.24 82.82 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 2.65 109.405 179.811 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 168.48 24.75 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.457 1.767 . . . . 1.44 110.976 178.527 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -142.01 146.77 35.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 1.99 110.348 177.201 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.4 m -120.82 168.44 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 1.33 109.3 179.698 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 14.5 p90 -150.01 152.46 34.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 2.42 110.998 -176.507 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 49.4 p90 -160.99 155.61 23.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 3.81 111.011 171.463 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -109.34 145.31 36.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.087 . . . . 2.55 109.301 -174.412 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.569 HD12 ' N ' ' A' ' 10' ' ' ILE . 4.1 mp -103.16 130.73 52.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 1.31 109.317 176.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -108.01 102.18 11.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 1.26 109.303 175.43 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.503 ' CG2' HD23 ' A' ' 17' ' ' LEU . 74.6 t -85.15 96.52 4.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.088 . . . . 1.07 109.307 -179.109 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 43.02 86.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 2.56 109.275 -179.341 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 52.31 32.91 38.04 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.489 1.118 . . . . 1.35 110.923 171.865 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -149.18 115.24 3.66 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.447 0.733 . . . . 2.93 110.264 176.832 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 109.92 3.02 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.561 1.822 . . . . 0.96 110.986 179.86 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.503 HD23 ' CG2' ' A' ' 12' ' ' VAL . 0.2 OUTLIER -67.26 -43.15 82.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 1.8 109.338 -177.628 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 141.87 -179.52 19.79 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.506 1.128 . . . . 0.82 110.994 176.908 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.8 tmm_? -83.23 138.66 33.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 0.775 . . . . 8.29 110.314 -174.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.436 HG12 ' CE1' ' A' ' 22' ' ' PHE . 3.7 t -125.12 133.09 70.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.412 1.07 . . . . 2.22 109.3 173.414 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -116.61 146.31 42.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 1.49 109.967 -174.093 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.436 ' CE1' HG12 ' A' ' 20' ' ' VAL . 77.1 m-85 -140.52 133.53 29.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 1.84 111.005 178.442 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.3 pt-20 -99.58 142.76 30.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 2.17 110.275 178.533 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.4 ' N ' HD22 ' A' ' 24' ' ' LEU . 3.4 mm? -114.0 117.84 32.45 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.463 1.102 . . . . 2.06 109.287 -177.041 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 12.9 m-85 -77.55 73.09 4.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 2.49 110.957 179.637 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.36 -23.48 66.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 1.0 109.252 177.911 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -54.39 -43.24 71.25 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 2.6 109.311 177.622 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.64 -34.61 17.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.102 . . . . 3.62 109.287 -172.719 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.6 m -138.18 78.12 34.8 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.36 109.351 -176.626 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 60.1 5.31 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.489 1.783 . . . . 3.57 110.986 178.057 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 35.8 tttt -167.92 -48.67 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.13 . . . . 4.1 109.298 -178.839 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 95.5 m -72.46 -29.3 63.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 1.18 110.381 -179.718 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.87 -37.41 82.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 1.02 109.292 179.15 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' GLU . . . . . 0.4 ' OE2' ' NZ ' ' A' ' 44' ' ' LYS . 33.7 tp10 -53.54 -45.15 69.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 3.52 110.303 -178.079 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 24.6 t-20 -51.49 -59.24 4.47 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.42 1.075 . . . . 3.74 109.288 -174.535 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 30.9 t80 -72.67 -41.96 64.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.427 1.079 . . . . 3.69 111.045 -172.063 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 9.0 tmm_? -63.25 -31.81 73.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.456 1.098 . . . . 4.7 110.329 -179.345 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.12 -43.83 61.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 1.11 109.306 179.358 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 24.5 mt -63.74 -36.21 83.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 1.31 109.309 -178.086 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 19.4 m -72.86 -34.95 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 2.47 109.957 -179.758 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 m -66.15 -49.04 68.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 3.52 110.386 179.924 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 95.0 -46.01 2.08 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.536 1.147 . . . . 2.43 111.037 176.915 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 49.6 mt-10 -77.82 53.18 1.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 0.787 . . . . 7.14 110.326 178.425 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.4 ' NZ ' ' OE2' ' A' ' 34' ' ' GLU . 0.0 OUTLIER -167.87 34.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 4.97 109.293 179.615 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 45' ' ' GLY . . . . . 0.631 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . 96.01 54.15 1.42 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.487 1.117 . . . . 4.61 111.035 -173.543 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.631 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 40.2 p90 49.32 -169.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.407 0.71 . . . . 2.76 110.98 168.7 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.427 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . 140.58 139.75 3.77 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.523 1.139 . . . . 3.07 110.936 175.537 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.427 ' C ' ' O ' ' A' ' 47' ' ' GLY . 76.6 m-85 35.07 60.26 0.68 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 0.79 . . . . 6.77 111.015 179.908 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 10.2 mmtt -143.61 104.06 4.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 2.58 109.277 175.371 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 83.02 8.28 85.94 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.499 1.125 . . . . 2.49 111.006 -175.239 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 60.4 p -80.04 170.11 16.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 0.745 . . . . 4.67 110.016 -178.861 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 12.4 t -144.82 146.93 32.32 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 3.71 108.302 -178.079 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 59.3 m-85 -76.45 142.0 41.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.568 1.167 . . . . 7.72 111.011 -179.75 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 21.5 m170 -77.2 -62.79 1.54 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 3.06 109.6 -173.109 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.14 144.51 50.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 4.63 110.267 -177.589 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 11.0 mt -133.79 111.4 15.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.01 109.282 178.032 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 96.2 mt -128.26 128.39 23.68 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.36 109.301 176.495 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 111.14 3.26 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.51 1.794 . . . . 1.56 110.986 -177.316 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 98.17 37.39 4.37 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.497 1.123 . . . . 1.06 110.949 175.875 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.475 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.8 t80 -152.3 -67.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 0.752 . . . . 2.15 111.015 175.63 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.475 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -165.6 171.3 13.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.591 1.182 . . . . 1.8 111.004 -171.736 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 17.3 t -142.27 92.71 2.45 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.523 1.139 . . . . 2.75 108.32 173.588 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 29.1 tt0 -89.92 139.05 30.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 6.15 110.303 -171.364 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -164.11 152.21 21.91 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.533 1.146 . . . . 2.81 110.948 177.727 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 149.02 64.33 0.01 OUTLIER Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.049 -0.82 . . . . 2.89 111.049 178.055 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 14.6 p30 -115.29 162.24 17.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 0.777 . . . . 5.69 109.329 179.162 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 72.4 m-85 -157.41 -49.41 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 4.94 110.979 -177.137 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 22.0 p -107.72 -70.27 0.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 4.21 110.386 -177.584 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.418 ' O ' ' N ' ' A' ' 71' ' ' ASN . 39.1 mmt180 -82.26 69.79 9.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 7.22 110.294 -178.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 89.4 m-70 -62.12 80.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 4.01 109.627 176.217 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.418 ' N ' ' O ' ' A' ' 69' ' ' ARG . 38.8 p30 -161.19 35.14 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 5.15 109.35 176.744 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 83.75 -59.11 4.99 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.495 1.122 . . . . 5.05 110.971 -179.662 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 18.5 p -86.83 64.5 8.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 0.796 . . . . 4.93 110.376 -177.724 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -146.35 155.31 26.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.451 1.094 . . . . 4.2 111.045 179.711 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 156.89 159.39 9.44 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.949 -0.861 . . . . 2.56 110.949 179.184 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -153.8 148.82 26.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 0.763 . . . . 4.93 109.276 177.448 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 9.6 p -118.49 159.32 23.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 2.47 109.991 -174.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 14.6 pt -59.98 -28.71 41.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.417 0 O-C-N 124.482 1.114 . . . . 1.74 109.323 -178.49 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 62.8 m-85 -79.31 -7.01 58.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 3.6 110.973 -172.055 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.402 ' O ' ' HB2' ' A' ' 81' ' ' GLU . . . 119.06 68.27 0.31 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.372 1.045 . . . . 2.81 111.034 174.068 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 81' ' ' GLU . . . . . 0.402 ' HB2' ' O ' ' A' ' 80' ' ' GLY . 33.8 mm-40 79.82 -45.93 0.32 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.499 0.764 . . . . 6.1 110.293 169.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? -128.6 170.85 12.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 1.068 . . . . 4.06 109.287 177.417 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 41.1 t80 -150.6 153.12 35.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 2.69 110.947 -176.379 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -85.57 155.76 21.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 5.44 110.286 -171.832 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -86.07 131.88 34.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 3.4 109.316 171.62 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -77.13 -58.67 3.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 3.88 110.313 -176.396 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 14.7 p30 -173.77 -179.48 1.78 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 2.29 109.343 -179.358 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 65.6 m-85 -126.07 43.84 2.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 2.03 110.971 176.274 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 70.6 mt -68.42 -23.5 28.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.96 109.3 176.771 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.43 HD22 ' N ' ' A' ' 90' ' ' LEU . 1.6 mm? -83.75 175.96 9.29 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.547 1.154 . . . . 2.93 109.332 179.911 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 33.6 mtmm -139.59 179.84 6.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 4.48 109.304 178.216 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 92' ' ' HIS . . . . . 0.435 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 11.0 m-70 -112.33 87.64 2.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 2.32 109.601 177.149 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 3.0 p -64.22 -36.3 83.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.7 110.401 -175.79 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 160.69 -132.61 2.96 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.422 1.076 . . . . 0.63 111.012 -179.287 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 147.44 34.13 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.55 1.816 . . . . 0.71 111.015 -179.537 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.87 32.47 17.97 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.478 1.111 . . . . 0.87 110.98 176.466 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.0 mm -121.25 111.02 29.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.466 0.745 . . . . 1.04 109.298 -179.882 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.4 tt -80.24 120.92 24.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.453 1.096 . . . . 2.14 109.293 178.754 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 1.3 p -129.33 175.22 8.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.407 1.067 . . . . 1.85 110.063 178.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 47.0 mtp -101.76 169.97 8.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 1.9 111.004 177.234 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -134.42 136.81 43.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 1.93 109.3 175.1 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 19.4 p30 -143.08 164.99 28.62 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 3.33 109.234 -175.95 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -127.3 21.27 6.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 1.6 109.285 -178.053 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 160.46 -156.29 27.56 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.543 1.152 . . . . 1.66 110.991 -176.35 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 105' ' ' PRO . . . . . 0.435 ' O ' ' C ' ' A' ' 106' ' ' ASN . 18.0 Cg_endo -75.03 117.26 4.84 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.473 1.776 . . . . 3.35 110.947 -179.524 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.435 ' C ' ' O ' ' A' ' 105' ' ' PRO . 1.9 p-10 40.46 63.69 1.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 4.49 109.298 173.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 18.1 p -111.36 -18.57 12.87 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.151 . . . . 2.95 110.372 174.922 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.82 100.46 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 3.36 109.353 -171.314 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -94.3 74.08 1.07 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.514 1.133 . . . . 3.77 110.973 178.455 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 53.7 p 53.7 29.82 10.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 0.774 . . . . 2.75 109.996 -179.455 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -99.28 98.24 9.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 4.92 110.269 173.297 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 38.2 m-85 -95.06 -176.93 3.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 5.42 111.004 -170.76 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.539 ' CD1' ' C ' ' A' ' 113' ' ' PHE . 0.1 OUTLIER -166.27 105.86 0.66 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 5.72 110.969 -175.592 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 18.9 mt -87.66 126.91 41.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.413 1.07 . . . . 1.57 109.29 -176.588 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 36.0 m -82.76 118.92 23.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 1.81 108.262 177.08 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 3.6 m -111.04 23.16 14.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 1.57 110.443 176.773 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -171.13 178.68 3.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.63 109.297 178.7 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 55.8 tttp -59.07 119.04 6.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.426 1.079 . . . . 3.21 109.301 178.069 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -131.25 64.73 1.58 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 1.07 110.383 -179.532 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 42.9 tt0 -79.93 -22.47 42.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.082 . . . . 4.01 110.304 -171.865 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 30.2 p90 -87.22 -8.48 56.81 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.992 -1.114 . . . . 0.92 107.992 -174.255 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.3 mt -105.12 -7.63 18.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.46 1.1 . . . . 0.91 109.33 179.079 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 123' ' ' ASP . . . . . 0.435 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 39.8 t0 -70.26 126.57 30.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 2.39 109.245 -177.804 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 96.28 -12.65 66.52 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.43 1.081 . . . . 2.37 110.99 176.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.94 -2.93 28.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 0.725 . . . . 5.41 109.25 -178.105 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 23.3 m170 -146.6 155.92 42.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 3.02 109.578 -176.324 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 93.1 t -92.69 124.4 45.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 1.3 109.36 -175.069 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 128' ' ' VAL . . . . . 0.421 ' O ' HD23 ' A' ' 90' ' ' LEU . 55.3 t -105.43 129.64 57.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.439 1.087 . . . . 0.83 109.319 173.881 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 11.8 p90 -156.43 26.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 3.54 110.973 -178.607 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -158.83 135.53 4.27 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.456 1.098 . . . . 0.91 111.0 -177.072 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -117.48 151.7 36.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 0.769 . . . . 5.81 109.304 175.798 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 15.7 t -97.3 95.77 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 1.07 109.334 176.732 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 2.9 tppt? -70.37 -53.04 18.23 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 5.39 109.304 -177.192 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 18.2 tt0 -143.24 138.21 29.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 3.54 110.324 -175.505 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 117.24 4.39 16.07 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.522 1.139 . . . . 0.77 110.981 179.351 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 1.2 mtp -53.4 -34.72 58.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.756 . . . . 1.58 111.01 177.282 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.5 p30 -70.35 -26.3 63.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 3.34 109.317 -176.018 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.6 mm -73.75 -38.87 51.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.12 109.243 176.908 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 76.9 t -66.93 -37.57 79.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.409 1.068 . . . . 0.82 109.358 177.631 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -67.36 -33.21 74.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 3.16 110.302 -179.382 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -66.72 -59.5 3.52 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.85 109.28 -177.849 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 24.3 ptm -64.05 -21.67 66.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 1.94 110.973 -177.135 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -58.76 -42.1 88.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 2.52 110.308 177.468 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 3.3 ptt-85 -98.3 25.64 6.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 5.69 110.329 -174.363 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -103.8 -15.48 15.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.561 1.163 . . . . 3.82 111.033 172.938 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -93.49 -102.88 1.63 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.12 . . . . 2.21 111.017 178.911 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 147' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 149' ' ' ASN . 1.4 m 67.62 178.55 0.23 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 0.788 . . . . 4.37 110.052 176.672 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 6.1 tpp180 63.57 -78.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 9.41 110.325 177.285 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 149' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 147' ' ' SER . 3.1 p30 -96.3 -17.39 20.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 3.45 109.349 -176.161 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 71.89 26.76 71.94 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.583 1.177 . . . . 2.68 110.987 177.239 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 151' ' ' LYS . . . . . 0.401 ' C ' HG23 ' A' ' 152' ' ' THR . 33.0 ttmt -143.03 63.43 1.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 0.757 . . . . 5.08 109.352 -178.765 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 152' ' ' THR . . . . . 0.401 HG23 ' C ' ' A' ' 151' ' ' LYS . 0.9 OUTLIER 48.79 -173.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.14 . . . . 3.11 110.417 -176.461 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 90.6 p -150.11 19.93 0.87 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 3.2 110.013 173.935 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 77.9 mttt -153.86 -101.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 4.15 109.259 -176.083 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 26.8 ttpp -166.79 100.46 0.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 5.04 109.269 -175.348 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 11.0 mm -94.37 128.36 45.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 1.85 109.258 -179.323 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 49.0 p -141.05 137.38 32.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.57 1.169 . . . . 1.5 110.414 -177.664 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 3.4 mm -74.49 126.45 35.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.172 . . . . 2.12 109.278 171.142 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -74.66 -60.73 2.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.595 1.185 . . . . 1.01 109.378 -178.941 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -161.79 160.11 27.87 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.541 1.151 . . . . 3.24 109.327 -175.089 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 57.2 m -134.11 163.86 28.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 1.71 108.288 -179.665 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -178.92 179.4 48.87 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.487 1.117 . . . . 1.38 111.011 176.504 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.6 tt0 -120.49 139.42 52.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 0.783 . . . . 2.97 110.243 -179.068 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 39.6 mt -90.01 79.82 6.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 2.02 109.257 177.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 36.5 tt0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 5.95 110.334 -179.478 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.832 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.422 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.43 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.394 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.417 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.667 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.382 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.414 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.688 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 40.7 t -75.91 137.39 22.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 1.92 109.261 -174.422 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 1.98 109.283 179.24 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 15.4 tpt . . . . . 0 N--CA 1.454 -0.273 0 CA-C-O 120.47 0.176 . . . . 9.26 110.995 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 99.5 t -79.29 91.67 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.53 1.144 . . . . 5.67 109.329 -178.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 89.8 m-20 -127.2 94.2 39.47 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 2.47 109.339 178.596 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 162.43 37.19 Favored 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.638 1.862 . . . . 1.33 111.031 -179.747 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 99.5 m -130.07 139.03 51.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 1.19 110.436 -178.749 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.5 m -121.57 159.59 23.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 1.26 109.242 178.132 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 46.0 p90 -130.86 143.03 50.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.113 . . . . 2.84 110.95 -177.892 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -131.93 135.91 46.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 3.32 110.994 -179.238 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -99.66 140.92 33.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 2.29 109.293 179.262 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 13.5 mm -120.88 130.73 74.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 1.42 109.342 179.198 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.65 121.42 36.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.577 1.173 . . . . 1.09 109.322 179.082 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 48.7 t -106.53 100.2 10.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 1.49 109.291 178.857 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 51.82 85.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 3.98 109.256 -178.023 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.15 40.67 3.5 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.512 1.132 . . . . 1.68 110.963 174.259 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -150.51 107.39 3.12 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.502 0.766 . . . . 3.38 110.304 177.761 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 113.84 3.89 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.488 1.783 . . . . 1.08 111.019 179.154 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -69.57 -42.41 74.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.599 1.187 . . . . 2.01 109.357 -178.795 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 152.25 -174.6 31.17 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.541 1.151 . . . . 1.0 110.952 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 9.2 tpp180 -102.41 142.24 33.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 4.72 110.296 -175.922 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.451 HG12 ' CE1' ' A' ' 22' ' ' PHE . 18.8 t -122.21 131.18 73.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 2.01 109.27 -178.755 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 12.8 m -108.58 135.88 49.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 1.64 110.006 -174.871 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.451 ' CE1' HG12 ' A' ' 20' ' ' VAL . 17.0 m-85 -125.43 121.08 32.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 1.83 110.98 174.789 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -79.48 144.78 33.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 2.89 110.304 174.533 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 31.8 mt -122.14 130.39 53.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 2.0 109.339 -176.16 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 64.0 m-85 -90.56 64.84 5.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 2.48 111.046 178.758 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.34 -16.3 63.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 1.01 109.366 -172.687 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 21.8 t70 -47.6 -54.69 11.13 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 2.66 109.286 -177.206 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -109.13 -4.13 16.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.416 1.072 . . . . 6.9 109.264 -168.086 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -142.26 78.39 16.86 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 1.15 109.288 171.945 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -39.94 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.494 1.786 . . . . 2.45 110.996 -179.786 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 16.0 ptpt -64.39 -35.66 81.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 4.37 109.281 -175.883 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 6.2 m -71.5 -46.82 58.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 1.23 110.386 -179.82 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.36 -38.25 90.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.93 109.31 -176.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 39.4 tt0 -66.65 -53.32 35.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 3.54 110.237 -177.684 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.0 m-80 -54.85 -39.1 68.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.437 1.086 . . . . 3.92 109.304 -177.925 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 44.3 t80 -77.25 -34.11 55.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 3.16 111.018 -179.845 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.62 -41.44 85.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 5.65 110.325 179.129 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.43 -39.7 88.4 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.447 1.092 . . . . 1.65 109.297 177.321 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 96.6 mt -76.0 -14.43 60.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 2.32 109.309 -175.732 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 50.7 m -91.95 -50.37 5.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.401 1.063 . . . . 3.07 109.949 -177.846 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 11.4 t -78.14 -30.6 49.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 3.18 110.45 -175.455 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 83.97 -57.32 5.05 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.539 1.149 . . . . 2.49 110.991 175.094 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 9.4 tp10 -68.54 78.97 0.28 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 0.784 . . . . 7.38 110.292 -177.049 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.4 tptt 165.89 -44.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 4.24 109.299 -169.565 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' GLY . . . . . 0.657 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -166.42 36.13 0.24 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.541 1.151 . . . . 5.17 110.947 -177.386 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.657 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 30.0 p90 46.44 -169.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 0.782 . . . . 2.57 111.008 174.035 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 138.56 -103.11 0.39 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.464 1.103 . . . . 3.13 111.026 171.229 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 34.0 p90 -49.87 -33.46 17.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 10.43 111.002 -165.684 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 16.2 tppt? -69.79 87.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 3.06 109.286 -175.791 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 110.23 38.79 1.6 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.491 1.12 . . . . 3.46 110.968 176.106 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' SER . . . . . 0.433 ' O ' ' SG ' ' A' ' 52' ' ' CYS . 70.7 m -79.84 -42.42 24.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 0.777 . . . . 5.32 109.965 177.11 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' CYS . . . . . 0.433 ' SG ' ' O ' ' A' ' 51' ' ' SER . 0.5 OUTLIER 65.81 179.35 0.2 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.511 1.132 . . . . 4.35 108.351 177.749 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 35.1 p90 -77.12 -178.52 5.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 9.15 110.933 -174.164 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -149.16 -69.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 3.82 109.567 179.56 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ARG . . . . . 0.405 ' NH2' ' HN1' ' B' ' 205' ' ' BMT . 2.4 ptt180 178.32 90.88 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.501 1.126 . . . . 4.26 110.278 175.623 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 78.2 mt -74.51 133.28 31.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.502 1.126 . . . . 1.25 109.242 -174.076 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 77.7 mt -120.34 124.76 27.55 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.542 1.152 . . . . 0.91 109.378 175.426 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 136.68 20.73 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.486 1.782 . . . . 0.88 110.985 178.604 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.73 35.28 55.2 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.437 1.086 . . . . 0.73 110.961 177.221 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.435 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 6.8 t80 -155.73 -66.21 0.12 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 0.782 . . . . 1.93 111.043 175.755 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.435 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -177.76 160.14 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 1.67 111.0 -178.108 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 78.6 m -100.48 156.73 17.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.603 1.189 . . . . 1.95 108.291 173.185 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.458 ' HG3' ' CD1' ' A' ' 113' ' ' PHE . 24.7 tt0 -141.25 129.63 22.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 6.47 110.309 -173.074 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -110.59 161.07 12.99 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 3.47 111.006 177.138 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -87.9 -155.62 29.17 Favored Glycine 0 CA--C 1.53 0.995 0 N-CA-C 110.994 -0.842 . . . . 4.08 110.994 -174.241 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -120.7 -168.2 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 0.77 . . . . 5.67 109.219 -177.146 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -147.42 46.54 1.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 5.01 110.971 -171.696 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 1.4 t -170.78 -47.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 4.39 110.421 176.054 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -133.47 -46.08 0.82 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 7.1 110.287 -172.674 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 7.0 p-80 40.09 -121.73 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 5.74 109.569 -174.802 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 4.9 t-20 49.12 31.11 3.28 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.447 1.092 . . . . 5.7 109.25 -163.07 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 60.93 31.37 76.0 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 4.51 111.005 -178.229 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 21.4 m -139.74 -48.59 0.47 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.46 0.741 . . . . 4.41 110.427 -177.265 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -52.34 171.65 0.41 Allowed Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.472 1.107 . . . . 3.29 110.996 -175.271 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 144.49 138.76 3.37 Favored Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.004 -0.838 . . . . 3.16 111.004 177.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 5.5 pttp -156.6 167.77 29.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 0.775 . . . . 6.27 109.237 178.906 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.3 t -138.29 -178.07 5.12 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.509 1.131 . . . . 2.33 109.986 -171.298 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 5.3 pt -86.5 -29.33 5.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 1.78 109.276 -177.159 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -82.85 -8.09 59.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.381 1.051 . . . . 4.63 111.009 -170.833 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 121.03 55.35 0.23 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.471 1.107 . . . . 4.03 111.049 177.53 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 85.5 -24.41 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.756 . . . . 5.76 110.263 167.54 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.0 pttp -167.24 175.88 7.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 5.45 109.268 172.308 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 44.2 p90 -156.35 178.85 9.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 2.42 111.033 171.723 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -69.58 170.81 9.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.427 1.079 . . . . 3.61 110.208 -169.847 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 85' ' ' ASP . . . . . 0.436 ' O ' ' CB ' ' A' ' 86' ' ' GLU . 48.5 m-20 -90.84 -30.17 17.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 3.72 109.339 176.016 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.436 ' CB ' ' O ' ' A' ' 85' ' ' ASP . 1.1 tp10 80.21 -64.21 0.2 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 4.25 110.326 -177.805 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 178.11 158.21 0.45 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 2.73 109.275 178.847 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 91.6 m-85 -110.95 48.01 0.95 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 2.96 110.979 178.28 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 19.2 mt -56.73 -43.27 79.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.17 . . . . 1.07 109.349 -179.774 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.2 mp -83.4 143.61 30.18 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 2.9 109.325 178.939 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.9 mtmt -117.22 -169.97 1.76 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 3.28 109.348 -177.301 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 14.2 m80 -101.14 89.97 3.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 2.5 109.584 175.039 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 7.1 p -71.31 -28.35 64.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.91 110.389 -174.376 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 166.57 -151.21 19.19 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.482 1.114 . . . . 0.54 111.04 -178.827 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 138.4 23.24 Favored 'Trans proline' 0 C--N 1.359 1.103 0 O-C-N 124.548 1.815 . . . . 0.77 110.985 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 95.93 45.08 2.95 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.524 1.14 . . . . 0.76 111.005 178.394 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.4 mm -122.27 130.59 74.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 0.774 . . . . 0.89 109.295 -178.835 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.19 112.91 24.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.103 . . . . 3.08 109.3 178.325 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 59.9 p -138.91 153.62 48.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 1.9 109.938 -173.944 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 91.8 mtp -105.9 143.49 33.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 2.08 111.064 175.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 101' ' ' ALA . . . . . 0.621 ' HB1' ' O ' ' B' ' 204' ' ' MVA . . . -73.67 -83.51 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 2.59 109.337 -174.329 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 102' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 7.7 m-20 81.01 127.35 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 4.6 109.337 173.695 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -98.8 21.28 11.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 1.36 109.295 -170.225 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 172.37 179.7 43.39 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.513 1.133 . . . . 1.36 110.993 178.349 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 135.78 19.5 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.434 1.755 . . . . 1.74 110.966 178.491 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 88.4 m-20 50.65 36.82 14.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 4.31 109.307 -176.409 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 34.7 m -123.62 71.92 1.11 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 2.68 110.39 175.006 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -136.08 146.93 47.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.554 1.159 . . . . 3.86 109.309 -173.431 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 129.66 73.69 0.14 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.516 1.135 . . . . 2.74 111.028 176.225 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 65.7 p -175.65 -86.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 0.752 . . . . 4.41 109.982 174.301 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 95.8 mt-30 -91.41 148.57 22.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 5.14 110.379 -175.329 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 5.8 p90 -141.8 142.11 33.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 3.85 111.009 -178.371 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.635 ' CD2' HG13 ' B' ' 204' ' ' MVA . 13.5 m-85 -137.76 120.0 15.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.15 . . . . 6.48 111.002 -167.514 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.9 mt -74.92 123.03 29.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 1.36 109.318 -177.467 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 19.5 t -86.37 121.97 29.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 1.67 108.308 -178.358 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 9.3 m -117.88 46.4 1.77 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 1.68 110.422 -179.088 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.93 169.9 3.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.548 1.155 . . . . 1.1 109.309 176.395 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.4 ttpm? -85.02 77.92 10.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 4.12 109.307 -179.051 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 72.4 p -88.57 88.33 7.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.148 . . . . 1.16 110.374 -178.573 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -82.33 -10.37 59.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 3.2 110.302 -174.312 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.2 p90 -90.14 -4.71 57.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 1.09 108.016 -177.23 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 83.1 mt -105.32 -2.16 24.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 1.06 109.292 175.242 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 53.1 t0 -69.07 122.23 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 2.5 109.328 -177.502 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 97.39 -16.79 60.11 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.518 1.136 . . . . 2.87 110.964 178.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 4.7 tmtt? -95.61 -48.64 5.72 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 0.755 . . . . 6.9 109.331 -178.747 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 2.3 m-70 -88.51 138.15 31.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.521 1.138 . . . . 2.89 109.595 -179.053 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 39.5 t -81.64 115.52 24.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.601 1.188 . . . . 1.62 109.294 -179.268 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 24.7 t -98.14 130.29 47.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.71 109.214 177.478 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 6.6 p90 -155.08 26.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 3.74 111.062 -176.104 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.47 -178.81 42.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.557 1.161 . . . . 1.09 111.012 -177.526 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -159.17 139.82 12.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.764 . . . . 3.17 109.287 -176.478 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 19.0 t -84.26 109.13 17.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 1.15 109.292 178.105 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 13.2 ptpt -93.91 -33.81 13.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 3.23 109.294 -176.813 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -149.07 140.47 23.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 3.68 110.298 -170.847 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 95.27 7.86 59.13 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.582 1.177 . . . . 0.94 110.973 168.494 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.0 ppp? -66.37 -17.93 65.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 2.65 111.014 -176.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -75.14 -25.13 58.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 3.46 109.278 -179.195 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.6 mp -72.63 -35.82 51.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 1.37 109.321 174.889 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 55.3 t -65.34 -40.18 87.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 1.08 109.304 175.427 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -68.05 -33.7 75.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 2.99 110.283 179.467 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.98 -50.68 73.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.92 109.353 -176.799 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -9.3 58.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 1.5 110.95 -172.547 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -88.1 -29.66 20.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.438 1.086 . . . . 2.5 110.264 179.061 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 65.8 mtt85 -65.16 -28.28 69.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.42 1.075 . . . . 6.3 110.249 179.873 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 39.7 m-85 -84.04 -2.97 57.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 3.01 110.949 -177.84 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -80.73 -158.4 18.78 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.516 1.135 . . . . 2.09 110.986 174.188 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 29.2 t -163.53 174.76 11.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 0.777 . . . . 3.61 109.987 -178.493 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 45.6 ptt85 -68.14 -28.11 67.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.145 . . . . 7.43 110.299 -173.269 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.9 p-10 -68.09 -15.32 63.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 4.06 109.271 179.706 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 86.58 36.89 9.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.508 1.13 . . . . 2.73 111.027 172.593 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 9.5 ttmm -163.93 130.33 3.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 0.714 . . . . 3.82 109.321 177.731 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 3.6 t -75.18 174.71 9.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.439 1.087 . . . . 3.9 110.422 176.729 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 40.3 m -111.56 19.55 18.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 4.34 110.027 -177.92 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 69.7 mttt -126.92 -145.3 0.31 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 5.09 109.31 179.904 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 9.8 ptpp? -131.6 134.15 45.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 6.38 109.276 -178.814 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 8.0 mm -118.67 122.47 69.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 1.43 109.34 179.128 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 38.9 p -136.16 142.72 44.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 1.53 110.327 -177.644 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 49.0 mt -89.09 111.84 23.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 1.57 109.288 174.738 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.74 -57.23 10.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.94 109.307 -175.029 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -166.33 162.34 17.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 3.67 109.29 -176.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 4.2 m -144.47 -179.51 6.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 2.46 108.297 176.548 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 171.7 -176.89 44.75 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.461 1.101 . . . . 1.39 110.999 175.943 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 57.5 tt0 -115.62 142.79 46.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 0.788 . . . . 3.37 110.363 -179.873 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 74.0 mt -84.9 70.51 10.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 1.59 109.295 178.018 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 15.3 pt-20 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 6.54 110.283 179.054 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.758 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.433 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.418 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.41 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.427 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.635 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.385 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.419 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.726 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 39.9 t -79.7 133.32 30.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 1.36 109.273 -172.355 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.416 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 1.48 109.27 178.752 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 24.8 ptt? . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.548 0.213 . . . . 11.79 110.983 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.433 HG23 ' N ' ' A' ' 3' ' ' ASN . 20.8 m -141.5 -49.59 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 4.89 109.282 -179.582 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ASN . . . . . 0.433 ' N ' HG23 ' A' ' 2' ' ' VAL . 65.2 m-80 -152.17 76.82 6.99 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 2.45 109.339 177.505 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 152.65 40.72 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.791 . . . . 1.51 110.996 -175.076 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 29.5 m -114.78 151.38 33.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 1.19 110.42 -176.48 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 20.6 m -138.65 159.0 31.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 1.28 109.335 178.151 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 20.3 p90 -121.05 159.19 26.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.09 . . . . 2.47 110.997 179.131 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -155.76 118.35 4.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 3.73 111.018 -172.719 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -102.02 138.66 38.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.13 . . . . 4.1 109.28 -177.554 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 15.6 mm -116.63 148.67 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.144 . . . . 1.39 109.323 -179.836 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -143.04 125.5 15.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 1.18 109.315 178.172 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.456 HG23 HD23 ' A' ' 17' ' ' LEU . 39.4 t -108.86 103.0 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 1.25 109.285 178.48 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 50.83 82.75 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 2.78 109.249 -178.845 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.67 43.22 5.03 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.56 1.163 . . . . 1.72 111.04 175.294 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.6 tp10 -152.09 103.96 2.8 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.543 0.79 . . . . 3.0 110.284 177.918 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 113.06 3.7 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.401 1.737 . . . . 1.26 111.012 179.82 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.456 HD23 HG23 ' A' ' 12' ' ' VAL . 3.9 mm? -66.27 -42.05 89.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 2.08 109.334 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 160.37 -157.96 29.35 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.538 1.149 . . . . 1.0 111.018 179.767 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -117.22 145.58 43.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 0.764 . . . . 4.96 110.335 -174.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 6.7 t -124.32 150.02 28.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 2.01 109.309 176.01 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 54.6 m -135.31 143.66 46.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 1.76 110.007 179.175 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 69.9 m-85 -131.88 150.8 52.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.451 1.094 . . . . 2.21 111.011 -178.708 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.7 mt-10 -111.63 135.8 51.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 2.84 110.316 177.066 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -99.63 156.34 17.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 2.32 109.276 177.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 70.2 m-85 -111.63 64.54 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 1.92 110.977 178.023 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.17 -31.29 71.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.94 109.231 -176.461 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -60.85 -38.16 84.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 2.6 109.333 -177.741 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.73 -35.82 13.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 3.84 109.336 -172.788 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -137.77 76.93 39.96 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.96 109.281 -174.602 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 52.49 3.09 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.572 1.827 . . . . 2.95 110.959 175.529 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 30.2 mtmt -149.34 -64.16 0.22 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.513 1.133 . . . . 5.59 109.276 -177.789 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 2.3 m -71.72 -27.47 63.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.595 1.184 . . . . 1.29 110.398 -177.291 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.85 -37.53 62.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.108 . . . . 0.88 109.302 -178.816 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -54.55 -48.25 72.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.412 1.07 . . . . 3.06 110.235 -175.204 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 6.0 t-20 -55.12 -46.24 75.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 3.53 109.374 -176.348 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -67.18 -44.69 79.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 3.4 110.985 -177.804 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 17.7 tpt180 -60.69 -36.48 78.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.086 . . . . 5.19 110.331 179.374 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.87 -54.47 7.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 1.24 109.335 -176.189 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 33.7 mt -66.91 -25.35 66.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 1.78 109.288 -174.309 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 2.9 t -56.04 -38.37 70.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 2.26 110.056 179.579 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 8.8 t -107.32 10.89 29.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 2.27 110.325 -178.159 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' GLY . . . . . 0.518 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . 84.88 -60.17 4.83 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.439 1.087 . . . . 2.96 110.934 -179.587 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 13.3 tt0 57.21 -80.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.55 0.794 . . . . 8.55 110.273 -178.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.518 ' N ' ' O ' ' A' ' 42' ' ' GLY . 19.1 ttmt -73.24 -9.32 58.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 5.38 109.274 -176.066 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 125.83 -38.82 2.16 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.547 1.154 . . . . 4.2 111.011 177.117 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 22.7 p90 -116.38 179.15 4.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 0.774 . . . . 2.88 111.002 -175.265 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 153.12 -106.24 0.29 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.53 1.144 . . . . 3.16 111.051 -178.938 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 38.5 p90 -73.05 -19.67 61.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.774 . . . . 10.83 110.972 -175.684 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -73.79 73.47 1.57 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.49 1.119 . . . . 2.75 109.243 -174.425 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 52' ' ' CYS . . . -150.93 64.11 0.39 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.544 1.152 . . . . 2.66 110.998 174.472 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 3.5 p -44.01 96.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.565 0.803 . . . . 6.16 109.95 -168.724 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' CYS . . . . . 0.448 ' N ' ' O ' ' A' ' 50' ' ' GLY . 0.1 OUTLIER 175.2 -173.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 4.32 108.31 176.576 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 18.3 p90 -153.29 162.56 41.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 7.29 110.971 -178.858 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 17.3 m170 -78.36 -71.98 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 3.35 109.604 176.807 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 7.2 ptt-85 -164.55 153.02 12.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 4.94 110.369 179.49 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 59.9 mt -129.71 132.91 65.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.428 1.08 . . . . 0.88 109.336 -176.814 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 71.6 mt -131.14 128.4 22.18 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.93 109.294 177.033 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.87 137.45 22.04 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.452 1.764 . . . . 1.01 111.049 178.06 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.59 39.54 40.92 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.36 1.037 . . . . 0.93 110.975 177.733 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.4 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 1.9 t80 -157.26 -68.78 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 0.781 . . . . 1.94 110.954 176.757 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.4 ' HG3' ' CG ' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -175.91 171.35 2.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 1.53 110.95 -175.756 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 66.7 m -131.63 165.51 23.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.128 . . . . 2.03 108.3 172.122 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -161.37 167.95 24.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 5.75 110.344 -178.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 174.91 137.34 2.46 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.556 1.16 . . . . 2.92 110.991 178.336 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 176.88 -166.42 37.16 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 111.011 -0.836 . . . . 2.63 111.011 -178.733 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.0 t70 64.82 172.76 0.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 0.739 . . . . 5.4 109.266 -178.121 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 20.6 p90 -162.87 34.52 0.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 4.93 110.974 -177.166 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -156.86 -47.77 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.533 1.146 . . . . 4.33 110.397 -179.232 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -139.53 52.88 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 8.95 110.29 178.686 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 1.9 p-80 -45.8 108.64 0.14 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 5.04 109.543 177.196 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 28.3 t-20 -174.95 -47.88 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 7.13 109.324 -179.867 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -166.19 -48.94 0.02 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.59 1.181 . . . . 5.19 110.98 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -154.92 94.31 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 0.739 . . . . 4.94 110.417 178.574 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -109.53 -69.53 0.63 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.511 1.132 . . . . 4.52 111.003 -174.94 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -83.05 -142.85 4.79 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.017 -0.833 . . . . 4.06 111.017 -173.109 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -130.21 168.02 17.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 0.762 . . . . 7.39 109.263 -178.24 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 47.9 t -101.16 -171.64 2.03 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.542 1.152 . . . . 2.13 109.966 -173.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -80.07 -34.96 15.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 2.67 109.339 -178.289 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 72.1 m-85 -84.58 -10.25 57.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.174 . . . . 3.31 111.006 -177.241 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 135.76 -46.62 1.02 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.438 1.086 . . . . 2.9 111.023 178.592 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 81' ' ' GLU . . . . . 0.404 ' OE1' ' NZ ' ' A' ' 82' ' ' LYS . 40.8 tt0 -165.71 -43.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.557 0.798 . . . . 3.59 110.278 -177.656 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.404 ' NZ ' ' OE1' ' A' ' 81' ' ' GLU . 5.3 ptpp? -155.3 172.81 17.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.596 1.185 . . . . 3.52 109.285 177.592 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 22.4 p90 -161.02 174.8 13.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 2.07 111.006 178.594 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -67.8 173.21 4.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 4.39 110.309 -172.244 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -96.66 -158.01 0.63 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 2.95 109.292 -177.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -142.04 -85.01 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 5.73 110.302 179.531 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 11.5 p30 -167.87 -177.42 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 2.97 109.308 -176.599 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 48.0 m-85 -128.25 41.5 3.48 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.587 1.179 . . . . 2.16 110.986 176.139 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 61.9 mt -61.34 -45.39 98.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.452 1.095 . . . . 1.4 109.323 178.703 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -77.9 133.38 38.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 2.67 109.296 -179.831 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -103.23 -171.3 1.92 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 4.23 109.311 -175.886 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 6.4 m-70 -111.39 86.03 2.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 2.25 109.567 179.206 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.9 p -63.75 -39.43 94.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 1.08 110.422 -177.108 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 161.51 -133.77 3.29 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.497 1.123 . . . . 0.69 110.976 -179.65 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 146.85 32.98 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.545 1.813 . . . . 0.68 110.996 179.644 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 90.65 25.9 24.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.423 1.077 . . . . 0.78 111.04 177.24 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.1 mm -121.72 125.32 73.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 0.75 . . . . 0.91 109.316 -178.515 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 8.2 tt -92.04 117.46 29.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.079 . . . . 2.07 109.264 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 99' ' ' SER . . . . . 0.407 ' OG ' HG22 ' A' ' 128' ' ' VAL . 27.2 m -121.13 165.0 15.99 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.405 1.066 . . . . 2.22 109.972 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 3.5 ttt -108.0 143.68 36.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 1.71 111.045 -174.902 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -96.52 137.74 35.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 1.66 109.353 175.944 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 4.0 p-10 -149.68 156.33 41.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 3.11 109.303 -173.778 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -120.2 20.52 12.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 1.29 109.343 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 158.71 178.25 32.55 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.565 1.166 . . . . 1.21 111.0 179.56 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 143.02 28.41 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.473 1.775 . . . . 1.75 111.008 178.483 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 39.8 m-80 52.5 34.27 15.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 3.62 109.276 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 67.4 m -134.84 84.67 2.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 2.88 110.473 -178.935 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -148.96 129.0 13.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 4.51 109.277 176.568 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -90.9 -80.76 1.39 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.491 1.12 . . . . 2.4 110.953 178.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 87.8 p -157.4 34.08 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 0.779 . . . . 2.76 109.982 177.013 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.5 mp0 -98.4 110.13 22.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 4.37 110.286 -176.272 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 19.7 p90 -123.9 154.99 38.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.095 . . . . 2.63 110.989 178.704 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 14.7 p90 -143.44 143.61 31.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 5.38 111.009 179.895 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 10.1 mt -98.24 117.37 43.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 1.03 109.32 -172.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 76.3 m -68.71 118.14 11.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 1.37 108.304 175.945 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 25.4 m -113.03 22.64 14.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.514 1.134 . . . . 1.52 110.408 178.005 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -170.86 177.82 3.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.9 109.287 179.065 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 1.8 tpmt? -59.93 119.54 7.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.414 1.071 . . . . 3.47 109.243 178.178 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.3 p -140.47 67.15 1.37 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.471 1.107 . . . . 1.37 110.429 -178.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -94.39 -2.75 51.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.413 1.071 . . . . 4.31 110.268 -174.103 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 13.1 p90 -89.85 -3.27 58.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 1.02 107.952 179.865 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 92.9 mt -103.94 -5.1 22.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.93 109.375 176.171 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 34.1 t0 -70.23 153.76 42.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 2.93 109.286 179.629 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 67.23 15.19 65.15 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.539 1.15 . . . . 1.92 111.065 179.75 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 47.1 mtmt -140.05 -57.96 0.55 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.455 0.738 . . . . 5.85 109.288 -177.12 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.659 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 1.5 m-70 -88.13 156.33 19.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 1.93 109.586 -179.27 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 43.1 t -95.86 128.46 47.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.86 109.278 -177.26 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 128' ' ' VAL . . . . . 0.407 HG22 ' OG ' ' A' ' 99' ' ' SER . 4.8 t -107.33 123.45 62.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.75 109.342 174.683 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 13.5 p90 -152.23 31.06 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 3.47 111.011 -172.545 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.55 160.14 30.3 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.486 1.116 . . . . 0.67 110.915 178.177 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 8.2 pttt -141.43 163.82 31.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.572 0.807 . . . . 4.0 109.269 177.445 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 45.5 t -93.76 131.39 40.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.88 109.302 -178.802 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 3.6 tppt? -89.97 -61.07 1.77 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 3.58 109.284 176.652 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 18.9 tt0 -147.37 146.41 29.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 3.69 110.309 -176.542 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 112.68 15.53 9.36 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.47 1.106 . . . . 0.8 110.967 178.443 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.1 -35.18 66.77 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.501 0.765 . . . . 1.41 111.015 175.691 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.25 -28.72 65.47 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.464 1.103 . . . . 3.6 109.278 -179.471 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 37.3 mm -74.4 -39.94 48.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 1.05 109.295 178.524 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 55.7 t -63.34 -38.17 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.74 109.353 175.502 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -62.12 -48.32 80.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.085 . . . . 3.46 110.276 176.475 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.51 -40.66 75.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 1.0 109.3 177.775 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 13.6 ttm -60.21 -51.58 68.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 1.8 111.007 179.758 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -67.66 -32.77 73.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 2.55 110.301 -174.767 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 3.2 mtp85 -64.61 -20.31 66.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.087 . . . . 5.21 110.283 -178.374 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -96.69 8.92 43.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 4.1 111.012 -177.937 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -77.59 -141.76 1.58 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.434 1.083 . . . . 1.92 111.01 177.515 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 4.5 m -153.18 -84.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 0.751 . . . . 3.1 109.997 174.228 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 51.4 ttm-85 -173.62 -53.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 7.29 110.266 -176.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 20.2 p-10 -73.07 -29.38 62.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.583 1.177 . . . . 3.88 109.34 -177.361 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 127.27 63.92 0.14 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.52 1.138 . . . . 2.42 111.008 177.129 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.59 159.61 37.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 0.762 . . . . 7.73 109.254 175.919 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 17.5 p -92.16 155.18 18.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 2.56 110.345 179.091 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 8.5 t -71.37 -16.3 62.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 3.89 109.974 -179.529 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 6.4 mtpm? -138.07 -106.01 0.18 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 4.58 109.294 173.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 17.3 mttp -145.79 166.35 26.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 5.59 109.296 175.519 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 156' ' ' ILE . . . . . 0.421 HG13 HG22 ' A' ' 12' ' ' VAL . 9.2 tt -153.86 141.2 12.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 2.29 109.303 -179.355 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 1.9 p -142.92 142.17 31.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 1.47 110.436 -175.893 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 65.8 mt -74.77 116.41 17.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.474 1.109 . . . . 1.88 109.287 172.035 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -66.74 -65.3 0.7 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 1.15 109.264 177.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -165.68 165.44 18.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 3.99 109.306 -179.311 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 34.0 m -147.12 169.76 18.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 2.64 108.277 177.446 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -178.44 179.79 48.54 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 1.27 110.929 177.523 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -105.09 154.06 20.67 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 0.776 . . . . 3.53 110.294 -173.817 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 36.6 mt -114.1 158.77 20.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.413 1.07 . . . . 2.16 109.376 175.109 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 7.92 110.26 179.698 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.968 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.406 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.431 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.432 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.7 ' HA ' ' HN1' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.387 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.414 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.744 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 45.3 t -50.48 133.83 10.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.422 1.076 . . . . 1.53 109.34 -173.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.426 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 2.44 109.34 -179.989 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.792 ' O ' HG12 ' A' ' 2' ' ' VAL . 27.6 ttt . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.499 0.19 . . . . 10.29 110.992 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.792 HG12 ' O ' ' A' ' 1' ' ' MET . 1.7 p 54.22 169.43 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 5.39 109.235 178.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 95.7 m-20 -86.28 113.81 54.21 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 2.72 109.302 175.895 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.25 41.65 Favored 'Trans proline' 0 C--N 1.361 1.217 0 O-C-N 124.437 1.756 . . . . 2.47 110.988 -177.765 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.7 m -132.54 129.28 38.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 1.18 110.418 175.09 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.7 m -119.24 168.27 11.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 1.46 109.28 -174.391 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.8 p90 -145.64 150.5 36.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.112 . . . . 2.19 111.019 177.029 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 61.0 m-85 -142.64 144.78 32.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.577 1.173 . . . . 3.23 111.074 178.742 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -109.95 123.73 50.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 3.53 109.279 178.008 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.537 HD12 ' N ' ' A' ' 10' ' ' ILE . 2.8 mp -91.45 137.0 22.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 1.74 109.303 -176.16 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -126.29 121.86 33.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.9 109.323 -179.584 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 98.6 t -104.31 95.38 3.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 1.26 109.3 177.609 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 51.21 84.34 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.556 1.16 . . . . 3.05 109.317 179.553 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.07 42.39 16.13 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 1.45 111.023 174.137 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 -154.01 124.63 3.45 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.524 0.779 . . . . 3.16 110.277 177.196 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 115.27 4.24 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.579 1.831 . . . . 1.34 110.996 179.052 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 34.6 tp -80.44 -41.03 25.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 1.79 109.369 -177.804 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 164.55 -166.24 37.8 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.49 1.119 . . . . 1.2 111.039 -179.597 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 33.7 ttp-105 -132.35 142.5 49.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 0.739 . . . . 6.66 110.278 -177.746 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 21.3 t -129.84 152.1 36.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 2.12 109.291 -178.722 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 69.5 m -132.7 148.76 52.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 1.97 109.998 177.618 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 50.9 m-85 -137.67 146.23 43.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.558 1.161 . . . . 2.35 110.979 -179.161 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 18.2 mt-10 -116.11 134.79 54.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 3.9 110.309 178.284 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -104.59 152.39 22.49 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.526 1.141 . . . . 2.71 109.271 -178.673 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 32.0 m-85 -103.75 85.18 2.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 2.06 111.009 178.685 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -73.16 -24.66 60.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.147 . . . . 1.06 109.303 -179.624 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.8 t70 -58.41 -43.18 88.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 2.4 109.306 -179.606 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.0 mptp? -94.26 -38.71 10.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.55 1.156 . . . . 3.45 109.345 -175.091 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -130.56 85.56 55.73 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 1.51 109.355 -176.403 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -56.42 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.534 1.807 . . . . 2.34 111.003 -171.238 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 10.1 tttm -65.34 -34.16 77.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 4.79 109.316 -170.829 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 39.2 m -74.92 -30.2 61.19 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.95 110.347 -177.808 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.52 -31.91 53.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 1.16 . . . . 0.94 109.313 176.873 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.9 tp10 -67.45 -51.55 50.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 3.75 110.298 -178.126 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 79.3 m-20 -55.56 -37.25 67.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 4.43 109.329 -179.145 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 34.5 t80 -72.8 -44.74 61.15 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 3.81 110.938 179.762 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.483 HH22 ' N ' ' A' ' 1' ' ' MET . 15.0 ttp180 -57.87 -39.05 76.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 4.84 110.273 178.497 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -57.55 -41.75 81.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 1.32 109.333 -175.701 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.407 HD23 ' HA ' ' A' ' 39' ' ' LEU . 26.5 mt -52.32 -46.75 66.15 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.426 1.079 . . . . 2.15 109.3 -175.644 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 22.7 t -60.25 -26.48 66.47 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.524 1.14 . . . . 3.1 109.995 -172.893 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 4.9 t -131.68 43.05 3.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 3.62 110.41 179.202 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -89.86 65.63 2.93 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.518 1.136 . . . . 2.68 110.991 -164.876 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -68.52 58.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 0.793 . . . . 6.96 110.26 165.187 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.6 ttpt 174.42 -37.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.565 1.166 . . . . 3.46 109.233 -161.164 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' GLY . . . . . 0.67 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -153.05 38.18 0.74 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.492 1.12 . . . . 5.06 110.988 -179.543 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.67 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 30.2 p90 47.6 -173.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 0.778 . . . . 4.02 111.023 173.558 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -153.63 -169.12 18.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.485 1.116 . . . . 2.33 111.013 -175.809 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 98.5 m-85 -79.7 61.11 3.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 0.753 . . . . 6.63 110.97 -177.419 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' LYS . . . . . 0.478 ' NZ ' ' OD2' ' A' ' 160' ' ' ASP . 39.2 tptt -102.39 98.22 8.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 2.72 109.349 -178.85 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.559 ' O ' ' N ' ' A' ' 52' ' ' CYS . . . 103.58 -54.74 0.66 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.605 1.191 . . . . 4.47 110.988 -174.888 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' SER . . . . . 0.434 ' O ' ' CB ' ' A' ' 52' ' ' CYS . 3.6 m 56.03 -79.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 5.81 109.995 -178.253 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 52' ' ' CYS . . . . . 0.559 ' N ' ' O ' ' A' ' 50' ' ' GLY . 1.6 t 83.1 164.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 3.75 108.346 -178.772 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 36.7 p90 -59.09 170.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.538 1.149 . . . . 8.62 111.048 -178.893 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 22.1 t-160 -159.05 -58.72 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 3.1 109.595 -177.534 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 10.6 ttm-85 -163.98 72.68 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 3.88 110.285 179.55 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 27.8 mt -89.39 127.42 42.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 1.13 109.316 178.913 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.411 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 37.7 mt -136.58 123.53 14.11 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 1.03 109.302 177.655 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' PRO . . . . . 0.411 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -74.93 120.77 6.23 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.484 1.781 . . . . 1.03 111.072 -178.917 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 91.58 37.97 6.0 Favored Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.431 1.082 . . . . 0.96 111.032 -179.299 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.462 ' CD2' HD13 ' B' ' 202' ' ' MLE . 2.6 t80 -159.66 -65.41 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 0.742 . . . . 1.92 111.0 176.117 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.45 ' HG2' ' N ' ' A' ' 62' ' ' CYS . 0.0 OUTLIER -161.83 166.61 26.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 1.43 110.996 -175.902 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 62' ' ' CYS . . . . . 0.45 ' N ' ' HG2' ' A' ' 61' ' ' MET . 0.7 OUTLIER -145.27 138.62 26.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 2.06 108.318 173.444 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.586 ' CG ' ' HA ' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -178.15 -154.09 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 7.55 110.294 173.181 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -152.96 -146.5 4.38 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.507 1.129 . . . . 2.58 110.963 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 119.45 -178.0 16.49 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.025 -0.83 . . . . 2.75 111.025 173.533 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 98.9 m-20 51.62 84.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 0.773 . . . . 5.87 109.323 -178.894 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.484 ' O ' ' CD2' ' A' ' 67' ' ' PHE . 16.2 p90 -142.89 83.77 1.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 5.03 110.96 -173.927 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 1.4 t -170.74 -49.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 3.95 110.362 175.049 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 53.9 tpt85 -97.95 -39.14 9.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 8.02 110.324 -176.238 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 23.8 m80 61.84 44.62 8.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 4.32 109.616 178.524 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 63.9 t30 -163.97 68.22 0.18 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.539 1.149 . . . . 6.35 109.242 176.219 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 119.15 -71.85 0.32 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.485 1.116 . . . . 4.22 110.976 -176.293 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.412 ' OG1' ' NZ ' ' A' ' 76' ' ' LYS . 0.0 OUTLIER -167.35 -46.24 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.465 0.744 . . . . 4.71 110.444 174.298 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 80.76 -68.47 3.38 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.501 1.126 . . . . 4.33 110.962 177.447 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -158.77 167.54 34.74 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 111.0 -0.84 . . . . 3.29 111.0 -177.181 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.453 ' HB2' ' HA ' ' A' ' 81' ' ' GLU . 25.5 mtmm -158.36 -96.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 0.772 . . . . 9.8 109.297 -174.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 5.2 m -64.12 166.39 7.84 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.495 1.122 . . . . 3.71 109.957 -176.745 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -85.65 -0.38 6.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 2.62 109.285 -177.196 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -94.44 -7.44 41.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.458 1.099 . . . . 3.84 111.043 176.655 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 119.7 55.62 0.25 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.469 1.106 . . . . 3.37 111.014 -177.64 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 81' ' ' GLU . . . . . 0.453 ' HA ' ' HB2' ' A' ' 76' ' ' LYS . 28.6 tt0 80.22 -51.25 0.36 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.541 0.789 . . . . 6.21 110.31 175.695 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 50.3 mttt -134.77 170.29 16.07 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.395 1.06 . . . . 6.55 109.238 -176.915 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 83' ' ' PHE . . . . . 0.549 ' CE1' ' ND2' ' A' ' 108' ' ' ASN . 4.3 p90 -167.91 -179.66 4.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 2.23 111.015 174.792 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -60.54 165.47 3.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 3.5 110.27 -174.431 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -96.0 172.17 8.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 3.35 109.261 179.686 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -110.95 -63.89 1.35 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.501 1.126 . . . . 3.57 110.311 179.803 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -177.23 165.76 2.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 2.51 109.282 -179.097 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 74.8 m-85 -116.47 45.37 1.81 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.159 . . . . 2.04 111.046 177.615 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 35.0 mt -66.56 -45.82 87.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.155 . . . . 1.04 109.307 -179.136 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.6 mp -75.91 159.47 30.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 2.4 109.274 -176.716 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 16.0 mmmt -118.94 179.75 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 3.57 109.295 -172.864 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 92' ' ' HIS . . . . . 0.415 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 8.9 m80 -109.45 88.28 2.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 1.87 109.614 171.307 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 19.8 p -75.33 -17.87 60.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 1.3 110.402 -172.032 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 146.09 -140.97 9.22 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.532 1.145 . . . . 1.0 111.056 179.725 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 159.02 41.69 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.561 1.821 . . . . 1.12 111.026 -178.081 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 83.18 16.59 69.06 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.529 1.143 . . . . 1.07 111.004 178.456 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.4 mm -109.15 131.47 59.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 0.755 . . . . 1.15 109.356 -176.527 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 3.2 tt -93.74 95.35 9.1 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.448 1.092 . . . . 1.72 109.297 178.276 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.6 t -104.04 158.29 16.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.109 . . . . 1.58 110.047 -174.935 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 7.9 mmm -108.35 134.41 51.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 2.25 111.056 -175.763 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -72.42 150.63 43.19 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.469 1.106 . . . . 1.66 109.326 176.151 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 25.9 t-20 -155.63 136.48 13.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 3.68 109.305 -172.438 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -120.45 23.08 11.03 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.563 1.165 . . . . 1.65 109.286 -173.705 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 134.34 -161.06 24.37 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 1.35 111.012 -177.777 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 125.32 9.24 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.534 1.807 . . . . 1.56 111.019 -178.94 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 18.8 m-20 63.02 45.75 5.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 2.9 109.399 178.38 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 16.1 p -126.35 4.68 6.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 3.56 110.44 175.836 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 108' ' ' ASN . . . . . 0.549 ' ND2' ' CE1' ' A' ' 83' ' ' PHE . 7.1 p-10 -71.28 87.84 0.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 3.98 109.394 -176.284 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -67.47 151.6 52.29 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.484 1.115 . . . . 4.56 110.984 -178.884 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 66.1 m -52.4 -29.73 25.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.785 . . . . 4.7 110.01 177.718 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 95.4 mm-40 -59.8 141.83 54.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 6.91 110.289 177.233 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 112' ' ' PHE . . . . . 0.526 ' O ' ' CD1' ' A' ' 113' ' ' PHE . 31.1 p90 -128.1 -171.39 2.44 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.585 1.178 . . . . 4.23 110.968 -175.624 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.586 ' HA ' ' CG ' ' A' ' 63' ' ' GLN . 59.0 m-85 -156.41 138.91 14.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.549 1.156 . . . . 5.37 111.094 172.321 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 6.3 mt -88.84 86.93 2.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 1.63 109.319 -177.912 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 17.3 p -60.8 110.34 1.29 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 1.84 108.31 174.816 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 116' ' ' THR . . . . . 0.403 ' O ' ' HB2' ' A' ' 117' ' ' ALA . 20.5 m -107.89 46.69 0.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 1.71 110.407 -175.948 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 117' ' ' ALA . . . . . 0.403 ' HB2' ' O ' ' A' ' 116' ' ' THR . . . -178.26 172.96 1.48 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.143 . . . . 0.97 109.316 177.34 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 27.6 tttt -61.07 115.89 4.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.116 . . . . 5.3 109.317 -179.896 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.4 p -134.58 83.67 2.05 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.123 . . . . 1.1 110.446 -179.466 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -91.77 -10.83 38.54 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.438 1.086 . . . . 4.2 110.282 -172.416 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 21.4 p90 -92.22 1.65 57.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.98 107.999 -177.451 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.3 mt -110.07 -1.73 17.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.88 109.304 173.333 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 30.6 t70 -63.49 -51.96 63.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 2.37 109.297 -172.035 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -103.07 56.76 0.59 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.461 1.101 . . . . 2.32 110.963 -178.361 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.8 ttpm? -163.5 -49.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 0.784 . . . . 5.26 109.338 -176.792 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -91.84 161.64 14.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 2.32 109.564 -179.303 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 86.4 t -110.21 139.94 31.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.98 109.322 178.014 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 128' ' ' VAL . . . . . 0.415 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 6.2 t -116.49 134.59 59.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.6 109.309 178.245 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 5.6 p90 -151.61 27.56 0.64 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 3.47 111.039 -177.444 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.27 164.36 36.76 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.532 1.145 . . . . 0.85 110.998 -179.911 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 14.2 ttpp -146.13 140.15 26.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.425 0.721 . . . . 3.27 109.361 179.07 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 40.7 t -75.53 128.67 37.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 1.19 109.334 179.878 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 8.2 ttmm -93.91 -68.71 0.79 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 3.26 109.262 177.629 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 41.2 mt-10 -138.56 155.34 48.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 2.62 110.313 -178.703 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 103.66 1.56 46.45 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.472 1.108 . . . . 0.88 110.978 177.072 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 20.3 ptm -68.35 -16.37 63.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 0.735 . . . . 1.99 111.0 -175.895 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.4 p30 -71.83 -25.87 62.15 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.525 1.14 . . . . 2.92 109.269 179.372 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.4 mm -76.66 -34.02 22.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 1.43 109.34 174.245 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 85.5 t -68.04 -40.8 83.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.98 109.261 178.217 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 3.7 tp10 -60.03 -42.79 95.17 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 3.94 110.332 176.93 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.51 -39.78 95.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 109.304 178.749 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 34.0 ttp -68.02 -29.34 68.32 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.455 1.097 . . . . 1.56 110.996 -179.509 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -73.22 -45.63 55.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 2.96 110.28 177.646 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 9.6 tpt180 -63.4 -26.53 68.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 6.35 110.241 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 3.6 m-30 -79.94 -5.26 55.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 2.79 110.981 -176.913 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -81.21 -144.22 4.08 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 1.83 110.919 179.041 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 17.1 m -146.8 -85.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 3.28 110.048 179.423 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 15.4 ttm-85 -179.29 -44.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.166 . . . . 8.55 110.258 -176.933 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 10.0 p30 -65.48 -21.14 66.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 4.29 109.272 -178.768 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 129.74 -40.69 1.64 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.459 1.099 . . . . 2.95 111.052 176.679 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 59.1 mtpt -80.35 168.52 18.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 0.741 . . . . 4.85 109.284 179.027 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 1.4 p -105.25 -179.24 3.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 2.46 110.428 179.126 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 42.5 m -99.26 17.75 19.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 3.93 110.019 175.422 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -158.43 -152.79 0.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.439 1.087 . . . . 6.07 109.356 -178.318 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 52.4 mtmt -124.94 101.05 6.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 4.58 109.31 -175.464 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 18.5 mt -104.12 116.4 47.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.571 1.169 . . . . 1.57 109.268 178.892 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 22.6 p -138.44 154.96 48.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 1.48 110.375 -178.737 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 61.8 mt -88.14 127.83 40.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 2.17 109.287 175.58 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -70.1 -53.59 16.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 1.07 109.3 -175.279 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 160' ' ' ASP . . . . . 0.478 ' OD2' ' NZ ' ' A' ' 49' ' ' LYS . 6.3 m-20 -147.34 172.87 13.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.173 . . . . 3.21 109.265 -174.677 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 6.0 p -146.21 156.32 43.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 2.67 108.232 -179.871 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -170.48 -173.21 37.57 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.431 1.082 . . . . 1.25 111.0 177.392 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.5 tt0 -138.62 140.63 39.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.437 0.728 . . . . 3.07 110.307 -177.037 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 22.5 mt -101.53 59.48 0.87 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 1.118 . . . . 1.54 109.305 -179.479 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 6.76 110.345 -179.605 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.81 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.413 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.435 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.439 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.401 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.678 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.376 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.422 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.688 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 47.6 t -66.14 139.71 20.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 1.66 109.266 -173.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.391 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.09 . . . . 1.72 109.257 178.568 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 80.4 mmm . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.45 0.167 . . . . 11.45 110.998 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 8.9 p -65.75 133.16 31.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 4.21 109.305 -179.482 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 82.2 m-20 -135.97 108.3 9.78 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 2.41 109.359 179.575 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 175.54 11.09 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.54 1.811 . . . . 1.46 110.97 178.694 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 39.1 m -132.87 157.45 45.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 1.04 110.331 -171.593 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 29.2 m -134.23 171.43 17.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 1.21 109.369 169.804 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 23.4 p90 -157.73 141.57 15.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 2.78 111.036 175.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 84.4 m-85 -128.68 138.7 52.29 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 3.67 110.999 176.859 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.418 ' HB3' ' HB3' ' A' ' 159' ' ' ALA . 10.9 t0 -93.99 123.52 37.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 2.51 109.32 -176.532 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.496 HD12 ' N ' ' A' ' 10' ' ' ILE . 2.4 mp -96.06 120.75 45.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.415 1.072 . . . . 1.19 109.289 179.453 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -115.87 123.11 47.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.92 109.307 179.194 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 28.8 t -95.53 97.23 6.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.545 1.153 . . . . 1.02 109.322 -179.403 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER 60.22 78.86 0.26 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 2.54 109.275 176.627 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.06 38.26 10.72 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.495 1.122 . . . . 1.5 110.99 176.578 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -148.96 117.71 3.92 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 3.56 110.311 177.505 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 116.39 4.57 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.554 1.818 . . . . 0.97 110.964 -177.092 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 9.2 tp -81.08 -42.2 21.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 2.07 109.326 -177.398 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 153.7 174.72 24.23 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.505 1.128 . . . . 0.97 111.036 177.172 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.0 mtt-85 -107.33 133.59 51.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 0.773 . . . . 5.07 110.287 -178.368 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.401 ' O ' ' CB ' ' A' ' 21' ' ' SER . 56.1 t -89.2 -59.87 2.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 3.41 109.322 -173.49 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.401 ' CB ' ' O ' ' A' ' 20' ' ' VAL . 0.7 OUTLIER 77.55 123.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 1.71 109.947 -178.541 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 24.3 m-85 -127.26 141.32 51.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 2.13 110.958 -177.025 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 31.3 mt-10 -90.16 146.98 23.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 2.49 110.257 176.239 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 22.9 mt -128.46 124.7 36.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.448 1.092 . . . . 2.24 109.366 -177.779 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 76.7 m-85 -80.89 67.72 6.9 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.49 1.119 . . . . 2.24 110.978 178.701 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.5 -26.65 68.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 1.01 109.285 -177.951 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 30.6 t70 -56.85 -33.38 66.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 2.85 109.297 179.047 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.1 mptt -91.21 -43.27 9.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 4.07 109.275 -178.331 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.875 HG21 ' CG ' ' A' ' 129' ' ' PHE . 17.2 m -139.2 78.2 28.82 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 1.33 109.312 -169.743 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -14.95 20.92 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.484 1.781 . . . . 3.01 110.998 -177.811 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 4.0 mmpt? -84.87 -42.02 15.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 7.08 109.321 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.4 m -71.57 -35.72 70.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 1.28 110.332 -179.192 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -68.87 -32.09 71.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.98 109.24 179.333 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 18.3 tt0 -49.59 -40.3 38.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 3.65 110.337 -178.58 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 70.9 m-80 -52.41 -61.75 2.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 2.88 109.319 179.11 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 57.0 m-85 -57.74 -40.91 80.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 3.8 110.96 -177.943 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 20.1 tpp180 -60.86 -50.65 72.55 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.488 1.117 . . . . 5.27 110.213 -176.122 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -75.58 -36.5 60.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.113 . . . . 1.08 109.242 -171.523 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 62.6 mt -69.93 -25.95 63.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 1.35 109.274 -170.295 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 44.5 t -71.05 -55.85 7.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 3.04 109.921 179.342 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 10.1 t -83.39 -5.24 59.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 2.7 110.362 -173.745 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 68.49 28.23 73.34 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.491 1.12 . . . . 2.48 110.977 177.516 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 35.3 tt0 -52.29 -43.79 64.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 7.58 110.313 -179.41 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.74 -7.34 59.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 4.22 109.257 -171.44 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 121.16 -24.26 7.42 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.454 1.096 . . . . 3.79 111.02 173.087 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.8 p90 -133.59 166.53 22.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.421 0.718 . . . . 2.82 111.015 -175.606 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -170.04 -174.73 38.45 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.447 1.092 . . . . 2.64 111.021 -176.665 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -82.88 62.32 6.4 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.489 0.758 . . . . 6.48 110.973 -178.929 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 3.0 mmtt -124.44 88.13 2.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 3.61 109.283 179.52 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.22 -38.5 0.41 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.469 1.106 . . . . 3.16 110.955 -179.046 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 36.4 t -145.01 158.13 43.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.505 0.768 . . . . 5.14 110.036 178.326 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 37.7 t -112.11 -67.89 0.97 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 7.15 108.263 -175.47 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 22.8 m-85 -135.92 166.38 23.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 8.09 111.016 -175.916 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 43.9 p-80 -147.65 22.92 1.13 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 1.072 . . . . 3.24 109.589 175.014 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -172.33 104.32 0.17 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 4.42 110.308 -178.159 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 6.9 mt -127.55 128.08 69.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.77 109.299 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.406 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 92.5 mt -130.22 120.9 19.31 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.82 109.292 174.842 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 58' ' ' PRO . . . . . 0.406 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.0 121.56 6.65 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.49 1.784 . . . . 0.91 110.967 -173.148 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 84.68 36.45 11.83 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.469 1.106 . . . . 0.91 111.034 178.138 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.621 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 5.4 t80 -153.21 -61.01 0.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 0.76 . . . . 2.25 110.947 176.349 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.621 ' HG3' ' CG ' ' A' ' 60' ' ' PHE . 0.1 OUTLIER -175.38 175.87 2.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 1.84 111.0 179.503 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 49.9 t -132.43 124.53 28.81 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.145 . . . . 2.74 108.281 171.305 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -108.61 145.55 34.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 6.82 110.299 -175.049 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -130.82 -164.5 11.27 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.497 1.123 . . . . 3.9 111.075 173.785 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 128.52 101.36 1.04 Allowed Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.002 -0.839 . . . . 3.07 111.002 178.102 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -150.81 107.23 3.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 0.717 . . . . 5.66 109.302 -179.187 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 21.1 m-85 -158.3 108.7 2.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 5.28 110.97 -179.299 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.501 HG22 ' N ' ' A' ' 69' ' ' ARG . 0.4 OUTLIER 78.09 -53.62 0.5 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.447 1.092 . . . . 4.79 110.43 172.766 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.501 ' N ' HG22 ' A' ' 68' ' ' THR . 22.0 tpt85 -91.63 61.39 4.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 7.55 110.276 -177.773 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 86.3 m-70 -76.65 76.47 3.32 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 1.153 . . . . 4.9 109.575 -177.674 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 8.0 t30 -170.7 -49.97 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 6.59 109.245 179.86 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -98.76 -80.76 1.55 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.498 1.124 . . . . 5.35 110.983 -179.186 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 35.0 m -143.44 -61.12 0.41 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 0.788 . . . . 5.16 110.478 179.848 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 72.47 -159.99 53.88 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.539 1.149 . . . . 3.83 110.977 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 148.87 -72.58 0.3 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.0 -0.84 . . . . 2.73 111.0 178.216 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 19.7 mmtp 57.45 -175.6 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 0.747 . . . . 4.6 109.305 -177.738 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.4 p -162.66 -174.69 4.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 2.33 110.001 -179.192 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 18.1 pt -102.08 4.15 10.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 2.03 109.235 -179.652 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 49.2 m-85 -119.56 19.65 12.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 3.12 110.976 -175.856 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.423 ' O ' ' HB2' ' A' ' 81' ' ' GLU . . . 102.44 52.27 1.0 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.476 1.11 . . . . 3.7 110.974 176.093 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 81' ' ' GLU . . . . . 0.423 ' HB2' ' O ' ' A' ' 80' ' ' GLY . 30.6 mt-10 78.43 -49.51 0.46 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.579 0.811 . . . . 3.91 110.259 174.5 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.4 mptt -113.23 -179.1 3.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 4.41 109.328 -179.337 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 83' ' ' PHE . . . . . 0.46 ' CE2' ' O ' ' A' ' 84' ' ' GLU . 9.1 t80 -162.41 138.11 7.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.521 1.138 . . . . 2.63 110.949 -178.432 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.46 ' O ' ' CE2' ' A' ' 83' ' ' PHE . 39.5 mt-10 -69.74 169.31 13.17 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 3.71 110.338 179.4 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 18.0 m-20 -96.62 141.99 29.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 2.7 109.256 177.474 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.5 tm-20 -82.91 -61.31 1.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 4.27 110.386 -178.089 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 13.2 p30 -172.29 -178.43 2.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 2.67 109.286 179.652 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 68.8 m-85 -132.08 42.07 3.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 1.85 110.984 176.902 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 53.6 mt -61.18 -41.44 89.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.128 . . . . 1.1 109.264 178.459 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 7.0 mp -80.78 167.82 19.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 2.5 109.258 -178.592 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.9 mtpm? -129.92 179.7 5.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.551 1.157 . . . . 3.43 109.296 -174.631 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 1.9 m80 -99.64 86.14 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 2.77 109.594 170.78 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 6.3 p -65.83 -29.02 69.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.563 1.164 . . . . 0.69 110.368 -173.637 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 154.5 -137.57 5.75 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.483 1.114 . . . . 0.47 111.0 179.498 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 151.62 39.37 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.5 1.79 . . . . 0.51 111.018 -177.824 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 79.41 33.6 34.72 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.446 1.091 . . . . 0.76 111.039 177.6 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 4.0 mm -113.29 132.7 61.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 0.743 . . . . 0.81 109.288 -179.594 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.6 tp -98.1 140.36 32.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.451 1.094 . . . . 2.08 109.34 179.331 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 99' ' ' SER . . . . . 0.495 ' OG ' ' N ' ' A' ' 100' ' ' MET . 6.2 t -158.18 -177.89 6.89 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.12 . . . . 2.22 109.962 -173.905 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 100' ' ' MET . . . . . 0.495 ' N ' ' OG ' ' A' ' 99' ' ' SER . 88.6 mtp -134.73 118.3 16.95 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.437 1.086 . . . . 2.11 110.975 -173.129 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 101' ' ' ALA . . . . . 0.476 ' HB3' ' CD ' ' A' ' 111' ' ' GLN . . . -73.5 158.26 35.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.69 109.236 178.677 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -146.45 162.88 37.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 2.73 109.257 -175.016 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -131.21 39.02 3.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.7 109.27 -179.17 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 141.05 -176.83 21.37 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.445 1.091 . . . . 1.34 111.019 177.369 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 124.96 9.01 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.496 1.787 . . . . 1.93 110.98 -179.595 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 31.8 m-20 53.78 28.84 8.75 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.42 1.075 . . . . 3.41 109.342 178.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 107' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 108' ' ' ASN . 1.8 m -103.72 -6.46 21.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 2.77 110.436 178.758 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 108' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 107' ' ' THR . 1.4 m-20 -40.7 113.56 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 3.87 109.277 -177.093 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -74.21 -86.03 0.26 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.52 1.138 . . . . 2.47 110.985 175.218 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 5.1 m -162.78 -93.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.587 0.816 . . . . 2.93 109.955 174.455 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.476 ' CD ' ' HB3' ' A' ' 101' ' ' ALA . 0.5 OUTLIER 38.09 -158.68 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 5.8 110.262 -172.95 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 32.4 p90 -164.85 165.18 20.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 3.65 111.103 166.722 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.511 ' CD1' HG11 ' B' ' 204' ' ' MVA . 55.1 t80 -132.97 110.65 10.41 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.519 1.137 . . . . 5.12 111.002 -170.44 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 14.6 mt -96.07 110.34 24.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 1.0 109.257 174.863 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -87.03 126.35 34.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.566 1.166 . . . . 2.06 108.34 -179.533 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.5 m -109.16 28.13 8.82 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 1.27 110.413 178.061 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.37 178.85 2.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.57 109.262 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 16.0 tttm -85.8 120.31 27.08 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.476 1.11 . . . . 3.81 109.277 -178.244 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 74.0 p -132.42 89.21 2.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.459 1.099 . . . . 1.06 110.398 176.77 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.5 pm0 -80.54 -12.75 59.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.102 . . . . 3.36 110.284 -173.465 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 10.8 p90 -91.31 1.3 57.21 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.994 -1.113 . . . . 1.16 107.994 -177.404 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 122' ' ' LEU . . . . . 0.548 HD22 ' HN2' ' B' ' 204' ' ' MVA . 41.1 mt -124.36 24.18 8.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 1.49 109.37 175.323 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -80.63 -53.08 6.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 3.05 109.308 -172.584 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -104.55 61.81 0.39 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.531 1.144 . . . . 2.0 111.033 -172.079 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.7 tppt? -164.06 -51.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 0.741 . . . . 5.35 109.341 -176.644 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.538 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 2.2 m-70 -89.24 -1.57 58.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.429 1.081 . . . . 3.87 109.551 -166.336 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 127' ' ' VAL . . . . . 0.574 HG13 ' CE2' ' A' ' 129' ' ' PHE . 92.7 t 64.84 138.55 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.91 109.344 177.907 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 128' ' ' VAL . . . . . 0.55 ' O ' ' CD1' ' A' ' 129' ' ' PHE . 17.9 t -131.83 118.99 40.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.94 109.268 175.648 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.875 ' CG ' HG21 ' A' ' 29' ' ' VAL . 16.3 m-85 -150.76 34.0 0.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 8.38 110.988 -178.88 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.69 169.36 42.43 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.497 1.123 . . . . 0.8 110.97 176.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 8.5 pttp -155.76 166.33 33.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 3.22 109.318 178.85 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 64.2 t -76.84 144.97 10.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.534 1.146 . . . . 0.97 109.301 176.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 133' ' ' LYS . . . . . 0.433 ' NZ ' ' OE1' ' A' ' 134' ' ' GLU . 27.4 tptp -80.71 -84.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 4.2 109.331 178.476 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 134' ' ' GLU . . . . . 0.433 ' OE1' ' NZ ' ' A' ' 133' ' ' LYS . 44.2 mt-10 -148.86 54.34 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 3.88 110.247 -177.015 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -142.04 29.21 2.21 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.535 1.147 . . . . 0.97 110.994 -176.371 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 88.7 mmm -63.32 -23.61 67.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 0.785 . . . . 1.83 110.98 178.461 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 16.6 t-20 -62.15 -39.52 92.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 3.23 109.341 179.56 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 138' ' ' ILE . . . . . 0.499 HD12 ' N ' ' A' ' 138' ' ' ILE . 1.8 mp -75.31 -34.85 31.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 1.29 109.288 -178.333 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 54.0 t -65.29 -39.35 85.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.578 1.174 . . . . 1.17 109.332 177.255 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 14.4 tp10 -74.67 -32.38 62.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 3.46 110.301 -178.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.12 -59.77 4.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.118 . . . . 0.89 109.394 -179.282 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 11.4 ptt? -62.24 -22.06 65.66 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.431 1.082 . . . . 2.44 111.002 -174.463 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -62.98 -39.0 93.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.133 . . . . 3.55 110.35 176.656 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 73.0 mmt-85 -77.7 -25.52 49.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 6.82 110.318 -174.84 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -74.75 -14.69 60.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 2.79 110.954 177.346 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -87.54 -158.04 32.26 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.549 1.156 . . . . 1.62 111.039 174.613 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 99.2 p -159.32 164.33 34.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 0.769 . . . . 3.07 109.971 -179.606 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 4.3 ttt85 -86.04 -14.03 45.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 10.6 110.269 -174.334 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -81.42 -22.31 38.32 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.53 1.144 . . . . 3.85 109.299 -175.578 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 143.97 77.1 0.03 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.473 1.108 . . . . 2.82 110.999 174.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 77.11 167.77 0.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 0.744 . . . . 4.05 109.233 162.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 14.3 t -67.84 -173.65 0.37 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 2.99 110.431 178.424 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 46.2 p -148.69 52.35 0.99 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 4.26 110.022 -174.179 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -138.75 -103.49 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 5.39 109.288 174.436 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 3.0 ptmm? -166.32 70.96 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 5.02 109.344 -178.572 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 14.6 tt -75.27 129.79 36.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.579 1.174 . . . . 2.53 109.274 177.642 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -143.91 162.49 35.99 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.529 1.143 . . . . 2.48 110.345 -176.711 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 12.0 mt -89.31 125.77 42.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 1.37 109.28 176.132 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 159' ' ' ALA . . . . . 0.418 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . . . -63.33 -48.36 78.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 1.27 109.303 178.726 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -170.52 161.11 7.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 3.67 109.359 176.323 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 56.0 m -92.08 167.73 11.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 1.91 108.263 178.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -148.32 140.92 8.66 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.529 1.143 . . . . 1.86 111.036 -174.383 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 28.0 tt0 -134.64 124.33 25.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 0.776 . . . . 3.4 110.265 -177.518 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 9.0 mt -116.73 87.22 2.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 2.23 109.328 176.653 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.154 . . . . 5.6 110.349 -178.926 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.86 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.429 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.429 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.405 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.678 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.375 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.428 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.682 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 53.2 t -72.76 138.72 20.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 1.23 109.286 -172.584 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.425 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 1.71 109.341 -179.593 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 49.6 ttm . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.484 0.183 . . . . 9.39 111.013 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 14.1 p -155.74 145.67 12.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 4.88 109.286 -179.457 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 76.0 m-20 -51.79 110.31 1.8 Allowed Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.137 . . . . 2.4 109.27 179.767 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 131.27 14.12 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.462 1.77 . . . . 1.44 110.988 -178.579 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.3 m -87.21 163.46 16.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.092 . . . . 1.16 110.432 -171.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 13.7 m -134.53 161.85 39.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.473 1.108 . . . . 1.22 109.352 167.727 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 6.1 p90 -127.37 146.61 50.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 2.57 110.969 -177.111 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -137.67 110.49 7.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 3.29 110.928 175.493 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -85.82 136.91 33.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 2.8 109.287 -174.766 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 10.3 mm -105.5 147.01 11.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.406 1.066 . . . . 1.31 109.305 -175.247 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -140.64 101.74 4.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 1.07 109.252 177.352 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 74.2 t -78.98 95.27 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 1.21 109.352 178.128 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ASP . . . . . 0.414 ' OD2' ' NZ ' ' A' ' 155' ' ' LYS . 4.2 m-20 46.52 83.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 2.87 109.27 -178.308 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.0 42.48 15.79 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.512 1.132 . . . . 1.33 110.967 175.659 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.6 tm-20 -154.89 115.34 2.39 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.495 0.762 . . . . 3.67 110.261 178.377 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 105.4 2.08 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.571 1.827 . . . . 1.18 111.007 -177.1 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 45.8 tp -76.86 -43.42 36.12 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.557 1.16 . . . . 2.18 109.299 -179.272 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 175.21 -161.3 30.45 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.458 1.099 . . . . 1.19 110.919 -178.725 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 10.4 ttp85 -152.21 129.88 11.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 0.791 . . . . 4.69 110.295 -174.55 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 10.6 t -108.08 150.5 10.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.145 . . . . 2.03 109.277 -176.21 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 88.8 p -131.73 147.61 52.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 2.13 109.973 -178.692 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 20.0 m-85 -133.3 121.71 22.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 2.22 111.077 179.391 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.9 pt-20 -58.03 -26.38 62.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.508 1.13 . . . . 3.61 110.273 -176.461 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.8 mt 56.17 112.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.499 1.124 . . . . 2.17 109.219 -172.037 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 19.2 m-85 -76.73 74.49 3.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 2.43 110.969 177.043 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.83 -24.67 55.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.589 1.181 . . . . 1.07 109.355 -179.147 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 36.1 t0 -91.93 43.73 1.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 2.72 109.307 -178.433 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.9 mttt -167.04 -50.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 3.75 109.327 178.828 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -136.35 77.72 46.82 Favored Pre-proline 0 C--N 1.324 -0.535 0 O-C-N 124.493 1.12 . . . . 1.11 109.329 177.845 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.94 -37.25 2.15 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 2.56 110.964 -175.318 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.41 -24.14 64.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.093 . . . . 5.2 109.264 -173.863 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 17.6 m -88.93 -43.98 10.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 1.09 110.38 177.203 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.11 -35.09 72.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 1.24 109.306 -179.427 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -51.2 -39.76 57.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 3.16 110.256 -178.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 28.2 t-20 -51.16 -49.6 60.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 1.164 . . . . 4.19 109.251 -178.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 7.5 t80 -74.86 -42.86 57.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 3.79 111.02 -177.768 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 16.4 tpt180 -54.43 -43.44 71.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 4.97 110.296 -176.04 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -77.12 -43.01 35.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.502 1.126 . . . . 1.03 109.361 -173.254 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 90.9 mt -71.65 -19.19 62.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.428 1.08 . . . . 1.58 109.286 -173.148 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 39.1 m -55.52 -54.9 38.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 2.36 110.021 179.349 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 12.2 t -98.3 -11.63 22.37 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.434 1.084 . . . . 3.47 110.408 179.578 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 80.64 22.38 62.15 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.498 1.124 . . . . 2.57 111.035 173.415 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.32 78.52 0.25 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.561 0.801 . . . . 7.43 110.298 176.69 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.5 mmtt -177.57 -41.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.598 1.186 . . . . 4.38 109.298 -173.687 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 154.59 -32.08 0.69 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.524 1.14 . . . . 4.08 111.009 -177.253 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 14.2 p90 -149.73 171.78 16.16 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.516 0.774 . . . . 3.48 111.057 176.647 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -172.52 -170.2 36.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.531 1.144 . . . . 3.06 111.013 -177.146 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 5.5 m-85 -89.96 67.48 7.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 0.755 . . . . 7.32 111.046 -177.353 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.71 44.14 2.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 3.25 109.325 177.074 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -177.69 48.43 0.1 OUTLIER Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.501 1.126 . . . . 3.25 111.002 -178.447 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 55.0 p -154.86 165.81 35.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.422 0.719 . . . . 3.99 109.984 178.698 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' CYS . . . . . 0.615 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 6.3 p -142.44 123.24 14.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.09 . . . . 4.44 108.271 -176.566 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.615 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 38.2 p90 42.08 -172.15 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.488 1.117 . . . . 8.07 110.912 -177.179 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 13.7 t60 -167.58 -58.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 3.47 109.651 179.151 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 35.8 ttt85 -170.75 116.38 0.47 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.568 1.168 . . . . 4.79 110.328 174.943 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' ILE . . . . . 0.532 HD12 HG21 ' A' ' 152' ' ' THR . 4.8 mt -127.47 112.15 27.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.58 1.175 . . . . 1.45 109.26 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 48.8 mt -104.67 131.98 21.34 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 1.03 109.355 178.336 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 106.26 2.23 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.458 1.767 . . . . 1.12 111.007 178.639 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 95.75 44.9 3.03 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.557 1.161 . . . . 1.25 111.002 175.036 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.408 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 7.2 t80 -158.96 -63.33 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.763 . . . . 2.0 111.054 173.596 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.408 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -161.64 160.03 28.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 1.45 110.993 177.009 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 80.6 m -141.5 142.01 33.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 3.57 108.271 -173.125 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.534 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 27.5 tp60 -170.72 -133.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.095 . . . . 7.57 110.297 176.733 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 137.75 158.76 7.95 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.521 1.138 . . . . 3.61 110.946 -174.778 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 84.7 138.16 4.02 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 3.91 111.027 -178.853 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.406 ' HB2' HG23 ' A' ' 68' ' ' THR . 18.5 p-10 176.96 103.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 0.777 . . . . 5.47 109.342 -174.909 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 69.3 t80 -71.86 78.83 0.88 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 5.47 111.026 171.172 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 68' ' ' THR . . . . . 0.501 ' O ' ' C ' ' A' ' 69' ' ' ARG . 0.2 OUTLIER -98.95 26.96 5.31 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 6.6 110.392 -169.024 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.642 ' O ' ' N ' ' A' ' 71' ' ' ASN . 17.5 tpt180 33.66 77.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 10.39 110.321 173.741 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 71.6 m80 -53.82 80.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 7.11 109.572 -172.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.642 ' N ' ' O ' ' A' ' 69' ' ' ARG . 11.0 t30 -175.38 -48.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 10.47 109.378 179.791 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -148.85 54.45 0.51 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.489 1.118 . . . . 8.16 110.923 -176.093 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 3.1 m 79.86 -53.89 0.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 0.726 . . . . 5.05 110.355 169.511 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 69.27 -136.81 28.72 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.419 1.074 . . . . 3.16 111.057 174.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 75.43 -71.42 1.81 Allowed Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.043 -0.823 . . . . 2.82 111.043 -179.353 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 60.73 -172.74 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 0.759 . . . . 5.7 109.279 174.298 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.5 p -141.31 177.68 7.94 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.138 . . . . 2.74 110.005 176.102 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 7.4 pt -79.48 -16.73 13.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 2.71 109.33 -179.617 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 94.1 m-85 -97.95 -8.34 28.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 3.06 110.99 179.158 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 149.17 -106.48 0.33 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.496 1.123 . . . . 2.27 111.003 -178.047 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -108.7 -32.6 7.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 0.76 . . . . 3.38 110.293 175.13 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.2 ptmt -151.9 173.09 15.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 6.02 109.288 -177.687 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 36.4 p90 -160.98 166.72 27.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.582 1.176 . . . . 2.44 111.045 174.937 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 4.9 pm0 -66.03 178.38 1.14 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 3.17 110.359 -173.584 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 17.6 t0 -99.13 173.88 6.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 3.27 109.294 178.501 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -107.61 -72.76 0.71 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 4.48 110.278 176.199 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -178.67 163.92 1.53 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 2.93 109.244 177.659 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 52.0 m-85 -102.62 47.9 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 2.24 110.984 178.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 47.3 mt -64.11 -27.46 42.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 1.07 109.314 176.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.435 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.8 mm? -81.13 170.61 15.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 2.44 109.225 179.472 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -138.78 179.5 6.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 3.46 109.315 177.856 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 92' ' ' HIS . . . . . 0.451 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 1.5 m80 -113.98 86.45 2.41 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.451 1.094 . . . . 2.24 109.685 178.295 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -70.34 -32.54 70.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.81 110.388 -172.356 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 158.55 -143.38 9.26 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.575 1.172 . . . . 0.54 110.92 -177.727 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.87 27.2 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.523 1.802 . . . . 0.8 110.947 179.349 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.94 43.05 3.94 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.51 1.131 . . . . 1.11 111.013 -173.945 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.6 mm -134.89 114.49 17.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 0.78 . . . . 0.79 109.289 -176.654 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 14.6 tp -82.22 88.26 6.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.574 1.171 . . . . 1.87 109.282 178.733 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 99' ' ' SER . . . . . 0.476 ' OG ' ' N ' ' A' ' 100' ' ' MET . 21.4 t -86.02 -173.82 4.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 1.55 110.008 -178.616 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 100' ' ' MET . . . . . 0.476 ' N ' ' OG ' ' A' ' 99' ' ' SER . 0.9 OUTLIER -141.45 137.62 32.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.419 1.074 . . . . 2.72 111.016 -170.881 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 101' ' ' ALA . . . . . 0.417 ' HB2' HG13 ' B' ' 204' ' ' MVA . . . -98.96 140.85 32.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.539 1.149 . . . . 1.59 109.324 -179.456 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 22.8 p-10 -149.07 133.23 17.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.115 . . . . 3.01 109.316 -177.422 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -87.46 50.57 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 1.4 109.329 -179.823 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 115.68 -176.86 16.81 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 1.19 111.021 178.016 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 136.98 20.98 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.512 1.796 . . . . 1.99 111.046 -179.367 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 5.5 m120 57.33 30.36 18.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 4.31 109.26 179.816 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 99.0 m -128.88 79.87 1.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 2.71 110.409 177.434 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 71.6 m-80 -113.64 176.12 5.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.148 . . . . 3.83 109.253 -175.881 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -170.76 -79.26 0.05 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.463 1.102 . . . . 2.1 110.971 177.061 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 110' ' ' SER . . . . . 0.517 ' O ' ' C ' ' A' ' 111' ' ' GLN . 88.1 p -161.72 -105.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 0.736 . . . . 3.29 110.008 171.468 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.517 ' C ' ' O ' ' A' ' 110' ' ' SER . 72.0 mt-30 29.47 73.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 4.39 110.29 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 112' ' ' PHE . . . . . 0.454 ' O ' ' HG2' ' A' ' 63' ' ' GLN . 21.8 p90 -92.2 -178.99 5.12 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.529 1.143 . . . . 2.71 111.007 -179.389 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.534 ' HA ' ' HB2' ' A' ' 63' ' ' GLN . 95.6 m-85 -158.89 165.37 34.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 5.25 110.968 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 5.0 mt -109.73 121.58 62.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 1.52 109.259 168.44 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 61.1 m -79.61 83.18 5.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.155 . . . . 1.76 108.351 178.169 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 116' ' ' THR . . . . . 0.567 ' O ' ' HB2' ' A' ' 117' ' ' ALA . 91.8 m -78.6 58.33 2.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 1.77 110.525 178.617 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 117' ' ' ALA . . . . . 0.567 ' HB2' ' O ' ' A' ' 116' ' ' THR . . . 172.62 174.3 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.72 109.262 179.088 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.61 80.18 9.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 3.66 109.286 -178.179 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 39.2 p -87.5 95.74 10.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.86 110.37 177.168 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 30.3 tt0 -86.8 -24.42 25.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 3.48 110.286 -171.279 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 40.4 p90 -88.72 -1.68 58.2 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.939 -1.134 . . . . 0.96 107.939 -170.48 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 64.0 mt -104.94 -11.09 16.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.84 109.32 176.6 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 13.6 t70 -60.74 -52.03 66.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 2.28 109.328 -171.25 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -98.23 57.02 1.05 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.54 1.15 . . . . 2.44 110.965 -175.333 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -166.66 -52.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 0.747 . . . . 5.37 109.239 -179.299 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.46 ' CE1' ' HN3' ' B' ' 204' ' ' MVA . 85.1 m-70 -96.63 168.69 10.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.6 1.187 . . . . 2.34 109.614 -172.058 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 12.4 t -109.2 143.56 19.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.92 109.302 -170.386 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 128' ' ' VAL . . . . . 0.451 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 5.0 t -122.81 132.15 71.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.86 109.322 172.019 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 52.7 p90 -140.45 17.46 2.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.143 . . . . 3.62 110.91 -172.638 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -166.88 163.55 37.15 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.439 1.087 . . . . 0.7 110.945 -179.25 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 16.9 ttmm -143.01 142.17 31.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 0.781 . . . . 4.41 109.302 175.24 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 42.6 t -74.74 118.29 20.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.83 109.322 -175.622 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -80.36 -60.56 2.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 4.59 109.297 177.584 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 24.6 mt-10 -134.11 157.9 44.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.388 1.055 . . . . 2.98 110.278 176.138 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 108.18 2.47 33.64 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.56 1.162 . . . . 0.86 110.994 178.037 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.45 -39.08 60.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 0.766 . . . . 1.67 110.934 178.028 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 15.6 p-10 -66.19 -34.71 78.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 3.39 109.333 -178.437 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 51.6 mm -69.11 -40.29 80.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 1.38 109.266 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 75.0 t -67.94 -39.84 82.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 1.6 109.313 179.258 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -64.24 -36.76 85.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 4.63 110.334 -178.649 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -71.58 -41.89 68.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 1.98 109.308 178.425 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 29.7 ttp -60.0 -30.48 69.17 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 1.82 111.004 -179.502 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -59.83 -38.2 81.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.158 . . . . 4.74 110.289 -174.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.81 23.34 9.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 6.18 110.29 -171.647 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -128.02 22.12 6.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 4.04 111.008 167.232 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -118.27 -165.32 13.35 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.5 1.125 . . . . 1.67 110.99 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 12.8 t -176.77 171.61 2.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 0.743 . . . . 3.58 109.986 -175.225 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 34.1 ptt-85 -81.23 -7.38 59.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 7.24 110.269 -176.146 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 44.7 p-10 -72.58 -11.33 60.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 3.8 109.262 -176.549 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 84.66 29.31 29.87 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.512 1.133 . . . . 3.44 110.945 178.594 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -144.0 162.0 37.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.54 0.788 . . . . 3.66 109.278 175.84 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 152' ' ' THR . . . . . 0.562 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.1 OUTLIER -151.23 142.41 23.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.464 1.102 . . . . 4.45 110.462 -175.189 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 153' ' ' SER . . . . . 0.562 ' C ' ' O ' ' A' ' 152' ' ' THR . 92.8 p 27.16 57.42 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 7.01 109.997 178.121 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.05 -83.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.493 1.12 . . . . 4.39 109.251 179.188 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 155' ' ' LYS . . . . . 0.414 ' NZ ' ' OD2' ' A' ' 13' ' ' ASP . 7.8 mtmp? -141.63 105.11 4.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 4.49 109.24 -172.476 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 5.4 mt -86.66 108.48 17.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.15 . . . . 1.86 109.282 170.864 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -104.77 156.56 17.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 1.89 110.375 -176.812 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 43.2 mt -94.5 118.78 41.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 2.09 109.334 179.599 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -67.05 -58.88 4.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 1.13 109.339 177.085 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 -178.35 158.08 1.1 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.471 1.107 . . . . 3.02 109.28 176.543 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -142.58 178.78 7.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 2.29 108.335 177.514 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 137.24 76.28 0.07 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 3.01 110.993 167.051 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.8 tt0 72.42 144.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 0.785 . . . . 3.26 110.271 155.852 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 9.1 mt -111.96 113.77 26.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.583 1.177 . . . . 1.64 109.311 169.147 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 6.37 110.271 -179.416 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.801 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.439 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.392 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.415 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.665 ' HA ' ' HN1' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.377 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.405 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.714 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 71.5 t -49.23 135.58 6.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.432 1.083 . . . . 1.47 109.33 -171.034 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.408 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 1.67 109.229 -178.043 . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.467 0.175 . . . . 8.45 111.035 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 15.8 t 53.95 64.59 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 3.83 109.242 -179.797 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 15.8 m120 -73.5 125.39 90.67 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.421 1.076 . . . . 3.43 109.297 178.772 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 148.97 35.93 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.421 1.748 . . . . 1.72 110.983 174.907 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.3 m -127.5 129.61 47.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 1.1 110.358 179.522 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.5 m -103.17 156.23 5.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.76 109.293 -177.679 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 13.8 t80 -116.14 148.95 39.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 3.47 111.021 -168.126 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 47.5 m-85 -156.45 153.63 29.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 3.12 111.0 176.533 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.524 ' C ' HD12 ' A' ' 10' ' ' ILE . 11.3 t70 -138.94 135.43 34.38 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.509 1.131 . . . . 2.26 109.271 177.426 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.558 HD12 ' N ' ' A' ' 10' ' ' ILE . 1.9 mp -103.67 143.22 15.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.155 . . . . 0.99 109.294 -178.345 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -128.81 122.49 30.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.567 1.167 . . . . 0.88 109.254 176.606 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.466 ' CG2' HD23 ' A' ' 17' ' ' LEU . 53.5 t -103.34 97.37 5.51 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.575 1.172 . . . . 1.3 109.323 178.334 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 51.64 84.19 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 2.5 109.286 178.821 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 48.13 39.72 20.13 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.487 1.117 . . . . 1.47 110.944 173.538 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -151.26 121.71 3.69 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.476 0.751 . . . . 2.7 110.313 176.62 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 116.26 4.53 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.445 1.761 . . . . 1.19 110.986 179.673 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.466 HD23 ' CG2' ' A' ' 12' ' ' VAL . 0.2 OUTLIER -68.59 -44.29 74.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 2.2 109.289 -178.769 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 145.39 -161.4 28.18 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.533 1.146 . . . . 1.19 111.01 177.468 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.448 ' NH2' ' OG ' ' A' ' 21' ' ' SER . 3.1 ttt-85 -84.88 142.51 29.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.53 0.783 . . . . 9.82 110.297 -170.344 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 76.1 t -137.5 141.57 39.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 2.53 109.292 166.443 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.448 ' OG ' ' NH2' ' A' ' 19' ' ' ARG . 86.7 p -148.03 150.05 33.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.488 1.118 . . . . 1.77 110.059 179.125 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 16.5 m-85 -130.44 133.19 46.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.17 . . . . 2.17 110.948 177.91 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -93.19 128.07 39.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 4.38 110.233 177.942 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 45.8 mt -101.09 157.11 17.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 2.15 109.332 -171.953 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 16.3 m-85 -105.74 65.48 0.71 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 2.67 111.035 175.775 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -60.33 -29.85 69.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.95 109.308 -177.575 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.3 t70 -61.94 -41.79 98.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.467 1.104 . . . . 2.03 109.334 -178.114 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -87.24 -42.58 12.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 3.68 109.319 -174.104 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -136.37 92.25 15.7 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.118 . . . . 0.99 109.264 -175.627 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -172.94 1.4 Allowed 'Trans proline' 0 C--N 1.361 1.224 0 O-C-N 124.468 1.773 . . . . 3.4 110.937 164.368 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 7.0 ttmt 73.44 -67.32 0.27 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 4.86 109.309 177.7 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 87.5 m -66.69 -53.83 29.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 1.54 110.442 179.047 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.46 -37.85 79.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.095 . . . . 1.06 109.272 178.396 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -63.48 -47.19 82.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.15 . . . . 4.12 110.312 -178.632 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -56.22 -47.05 79.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 3.17 109.296 178.663 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -62.16 -42.91 99.72 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.466 1.104 . . . . 3.34 110.997 -177.731 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 3.6 tmm_? -63.56 -39.42 94.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 4.17 110.311 177.721 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -68.04 -36.13 79.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.99 109.271 -175.503 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.417 HD13 ' HE1' ' A' ' 48' ' ' TYR . 34.5 mt -70.52 -35.61 73.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 1.27 109.332 177.499 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 73.8 m -66.48 -48.8 68.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 2.56 110.043 -177.087 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 6.0 t -85.54 -17.73 35.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 2.36 110.404 -177.775 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 73.37 27.57 67.63 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.478 1.111 . . . . 2.42 110.96 170.376 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 43' ' ' GLU . . . . . 0.429 ' CG ' ' O ' ' A' ' 43' ' ' GLU . 11.2 pt-20 -78.13 108.91 11.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 0.752 . . . . 7.92 110.319 175.554 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.419 ' HB3' ' O ' ' A' ' 43' ' ' GLU . 10.4 ttpt 82.94 -48.71 0.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.08 . . . . 3.37 109.31 171.828 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 45' ' ' GLY . . . . . 0.658 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -107.73 34.39 5.68 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.449 1.093 . . . . 4.93 110.946 -168.73 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.658 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 38.5 p90 46.7 -174.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 0.755 . . . . 2.85 111.001 174.331 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -151.7 176.99 29.85 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.514 1.134 . . . . 2.62 110.96 -178.574 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.417 ' HE1' HD13 ' A' ' 39' ' ' LEU . 18.4 m-85 -104.98 71.67 0.97 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 8.25 111.004 -174.75 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 10.0 ttmm -97.07 97.06 8.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 2.85 109.285 178.428 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 117.2 -5.03 17.96 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.508 1.13 . . . . 3.06 110.991 178.874 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 35.6 t -61.09 157.74 15.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 4.68 110.01 178.71 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 8.5 m -119.85 149.86 41.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.433 1.083 . . . . 3.77 108.288 -176.652 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 59.0 m-85 -78.81 114.86 18.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.584 1.177 . . . . 7.38 110.959 176.086 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 46.0 p-80 -83.44 -10.06 58.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.098 . . . . 3.56 109.612 -164.462 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 9.4 tpp180 -157.67 126.89 5.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 4.11 110.297 -179.42 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 19.3 mt -135.75 129.69 48.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.98 109.291 176.333 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.403 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 28.1 mt -127.54 125.56 23.86 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.582 1.176 . . . . 1.33 109.273 176.873 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 58' ' ' PRO . . . . . 0.403 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.4 Cg_endo -75.04 116.66 4.65 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.445 1.761 . . . . 0.85 110.964 179.757 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 87.98 42.59 5.93 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.542 1.152 . . . . 0.78 110.957 176.955 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -165.55 -64.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 0.767 . . . . 2.35 110.953 178.082 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.451 ' C ' ' SD ' ' A' ' 61' ' ' MET . 3.9 tmm? -155.28 144.6 21.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 1.52 110.928 -167.453 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 62' ' ' CYS . . . . . 0.564 ' O ' ' HB2' ' A' ' 63' ' ' GLN . 0.1 OUTLIER -149.76 98.17 2.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 1.99 108.234 -179.901 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.564 ' HB2' ' O ' ' A' ' 62' ' ' CYS . 1.5 tp60 178.68 -154.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.461 1.1 . . . . 8.21 110.311 152.02 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 144.37 156.14 6.71 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.494 1.121 . . . . 2.39 111.016 -172.134 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -168.24 95.93 0.12 Allowed Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.953 -0.859 . . . . 2.54 110.953 -176.096 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 33.0 m-20 -108.49 169.08 8.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 0.727 . . . . 5.34 109.308 172.647 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 3.1 t80 -154.08 -45.56 0.09 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 4.94 110.974 -171.069 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -108.15 -12.4 15.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 4.16 110.383 -171.808 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 9.3 tpp180 -163.37 72.35 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 7.01 110.306 -177.315 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 96.5 m-70 -39.09 105.65 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.451 1.095 . . . . 4.11 109.631 173.936 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 8.2 t30 179.9 -46.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 6.79 109.317 -178.562 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 136.48 53.56 0.06 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.478 1.111 . . . . 5.06 111.04 177.29 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.2 t -179.4 -40.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.422 0.719 . . . . 3.7 110.397 -176.553 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 74' ' ' GLY . . . . . 0.503 ' O ' ' C ' ' A' ' 75' ' ' GLY . . . -42.57 -56.39 4.23 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 2.89 110.983 -175.142 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 75' ' ' GLY . . . . . 0.503 ' C ' ' O ' ' A' ' 74' ' ' GLY . . . -31.34 121.43 0.15 Allowed Glycine 0 CA--C 1.529 0.932 0 N-CA-C 111.027 -0.829 . . . . 2.24 111.027 -175.245 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 17.7 mmtp -86.79 176.74 7.57 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.414 0.714 . . . . 4.75 109.316 177.838 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 77' ' ' SER . . . . . 0.407 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 40.5 t -103.03 -173.08 2.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 1.92 110.02 -177.563 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 78' ' ' ILE . . . . . 0.407 ' N ' ' OG ' ' A' ' 77' ' ' SER . 0.2 OUTLIER -92.19 -29.53 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 2.93 109.248 -177.679 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 42.5 m-85 -95.11 -9.9 32.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 3.16 110.994 -179.591 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 169.1 -129.73 1.92 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.505 1.128 . . . . 2.99 111.018 179.638 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.3 tt0 -93.35 -43.63 8.69 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 0.77 . . . . 3.25 110.318 173.151 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.4 mttp -134.48 175.86 9.14 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 5.08 109.303 176.095 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 10.8 p90 -167.44 159.08 12.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 3.43 111.0 176.416 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -57.06 160.95 3.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 3.46 110.362 -172.277 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -83.49 -173.75 4.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 3.62 109.228 177.484 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 7.0 mm-40 -109.53 -79.33 0.58 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.557 1.161 . . . . 3.3 110.274 178.325 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.7 p30 178.57 170.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 2.11 109.277 -175.949 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 28.3 m-85 -109.92 42.22 1.56 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.085 . . . . 2.32 111.009 178.752 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 76.6 mt -62.75 -33.24 58.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 1.3 109.299 178.309 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.427 HD22 ' N ' ' A' ' 90' ' ' LEU . 3.1 mm? -84.38 176.22 8.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 2.52 109.294 -179.19 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 61.4 pttt -142.51 177.06 8.54 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.435 1.084 . . . . 5.16 109.283 176.554 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 92' ' ' HIS . . . . . 0.6 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 2.3 m80 -108.2 101.38 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 2.29 109.646 179.887 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 11.6 p -78.74 -39.86 35.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.85 110.366 -177.484 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 170.09 -145.88 9.51 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.493 1.121 . . . . 0.6 110.991 -176.985 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 164.16 33.88 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.51 1.795 . . . . 0.63 110.987 -179.866 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 72.72 32.0 61.96 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.482 1.114 . . . . 0.98 111.018 -179.049 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.0 mm -124.08 133.93 67.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.553 0.796 . . . . 1.13 109.306 -177.202 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -95.38 102.2 13.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 3.25 109.245 -170.36 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 67.3 m -114.66 166.94 11.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 2.5 110.0 -175.922 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -112.41 178.54 4.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 1.58 110.969 -179.521 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -139.38 139.98 37.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.75 109.26 173.121 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -148.33 145.35 28.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 3.5 109.294 -175.895 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -97.49 17.47 17.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 1.12 109.372 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 152.56 179.04 27.81 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.504 1.127 . . . . 1.39 110.99 179.733 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 136.69 20.76 Favored 'Trans proline' 0 C--N 1.362 1.24 0 O-C-N 124.513 1.796 . . . . 1.78 110.988 178.45 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 60.48 26.93 16.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.543 1.152 . . . . 5.22 109.327 178.541 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.1 m -118.48 -1.35 11.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 2.81 110.403 176.815 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 4.6 p-10 -76.35 145.92 39.14 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.532 1.145 . . . . 3.75 109.257 -177.314 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -135.24 -73.27 0.07 OUTLIER Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.457 1.098 . . . . 2.31 111.01 178.991 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 110' ' ' SER . . . . . 0.438 ' OG ' ' N ' ' A' ' 111' ' ' GLN . 98.9 p -142.91 -107.89 0.13 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 0.764 . . . . 3.47 109.963 175.192 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.715 ' O ' ' CG ' ' A' ' 112' ' ' PHE . 27.2 mm-40 68.23 -70.61 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 4.33 110.299 177.719 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 112' ' ' PHE . . . . . 0.715 ' CG ' ' O ' ' A' ' 111' ' ' GLN . 18.1 p90 44.51 176.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 3.35 111.012 -176.545 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.522 ' CG ' ' O ' ' A' ' 112' ' ' PHE . 11.4 m-85 173.53 119.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 5.45 110.979 -157.048 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 15.3 mt -94.29 104.93 16.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 1.26 109.293 -172.964 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 24.3 p -61.01 116.63 4.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 2.34 108.352 176.336 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -93.62 14.4 19.07 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.447 1.092 . . . . 1.48 110.438 178.803 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -162.14 171.47 17.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.77 109.306 178.695 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 50.4 tttp -68.72 124.55 23.96 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.453 1.096 . . . . 3.89 109.301 -178.711 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 2.0 p -126.53 97.12 4.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 1.05 110.393 -179.826 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -92.25 -16.65 25.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 4.51 110.38 -169.915 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 35.1 p90 -98.53 2.07 47.18 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.962 -1.125 . . . . 1.56 107.962 -174.549 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 122' ' ' LEU . . . . . 0.464 HD22 ' HN2' ' B' ' 204' ' ' MVA . 44.5 mt -116.32 1.79 13.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.93 109.322 177.83 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 123' ' ' ASP . . . . . 0.417 ' HA ' ' ND1' ' A' ' 92' ' ' HIS . 12.9 t70 -59.19 -57.63 12.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 2.8 109.276 -171.083 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -93.63 64.65 1.82 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.57 1.169 . . . . 2.0 111.004 -171.596 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -175.02 -49.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 0.752 . . . . 6.44 109.28 -177.236 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.665 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 0.3 OUTLIER -77.88 -21.62 51.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 3.73 109.583 -166.241 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 3.6 t 64.81 131.62 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.506 1.129 . . . . 0.9 109.269 178.045 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 128' ' ' VAL . . . . . 0.6 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 4.1 t -120.98 135.67 60.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.59 109.302 177.784 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 34.4 p90 -146.94 26.36 1.11 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 3.43 111.0 -173.519 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 171.16 -178.74 43.4 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.505 1.128 . . . . 0.83 111.0 177.119 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -153.86 161.74 41.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 0.762 . . . . 3.65 109.276 178.458 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 21.6 t -89.9 139.69 17.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.444 1.09 . . . . 0.73 109.337 -174.69 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 31.3 ttpt -135.72 98.61 3.96 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.478 1.111 . . . . 3.11 109.318 -179.32 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 25.6 mt-10 63.45 100.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 2.73 110.335 178.946 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 152.9 -22.47 0.8 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.49 1.119 . . . . 0.79 111.042 -172.353 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 72.0 mmm -47.83 -35.24 9.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.566 0.803 . . . . 2.67 110.979 178.54 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.7 t30 -62.27 -41.31 98.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 3.18 109.254 -178.773 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 28.7 mm -69.96 -35.85 66.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 1.49 109.263 -179.133 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 61.4 t -67.42 -37.88 79.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.419 1.074 . . . . 1.13 109.306 177.569 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 10.6 tp10 -68.45 -36.67 79.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.424 1.077 . . . . 3.81 110.272 -178.538 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.75 -45.36 89.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.092 . . . . 1.17 109.31 -175.924 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 10.6 ptt? -83.45 -14.78 51.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 1.65 110.977 -177.182 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -73.72 -40.02 63.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 2.41 110.266 176.691 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -76.99 -4.87 46.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 7.86 110.274 -174.601 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -99.28 2.9 45.94 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.427 1.079 . . . . 2.8 111.022 178.773 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -93.67 -155.17 31.65 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.445 1.091 . . . . 1.5 110.942 -179.841 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 96.2 p -142.72 -79.08 0.23 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 0.753 . . . . 4.08 109.999 -179.252 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 8.5 ptt85 -175.34 -56.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 7.07 110.255 170.43 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 4.9 p-10 -104.36 9.83 35.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 5.1 109.263 -174.321 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 150' ' ' GLY . . . . . 0.513 ' O ' ' CB ' ' A' ' 151' ' ' LYS . . . -116.53 -47.91 0.48 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.553 1.158 . . . . 2.85 110.994 -164.564 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 151' ' ' LYS . . . . . 0.513 ' CB ' ' O ' ' A' ' 150' ' ' GLY . 0.0 OUTLIER 85.55 126.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.563 0.802 . . . . 4.18 109.336 -171.834 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 30.4 p 46.78 -166.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 2.77 110.399 173.821 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 71.9 p -155.51 22.56 0.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.17 . . . . 3.24 110.047 169.803 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 33.2 mttm -155.34 -97.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 4.4 109.298 -175.154 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 39.6 ttpt -164.02 87.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 4.82 109.31 -176.443 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 12.5 mt -108.96 116.06 51.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 1.69 109.35 -179.196 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 30.3 p -132.93 165.35 24.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 1.53 110.41 -177.244 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 86.6 mt -81.56 131.95 32.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.501 1.126 . . . . 1.43 109.269 176.242 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -83.3 -50.03 8.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.87 109.313 -176.484 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -157.7 168.84 26.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 3.8 109.348 -177.49 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 33.9 m -137.69 173.44 11.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.562 1.164 . . . . 1.77 108.246 -178.703 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 168.13 -166.42 39.46 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.541 1.151 . . . . 1.52 110.949 177.259 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 43.7 tt0 -137.58 128.48 27.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 0.762 . . . . 3.56 110.354 177.452 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 10.8 mt -90.31 61.77 5.16 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.621 1.2 . . . . 2.14 109.25 177.768 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 21.4 tt0 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.577 1.173 . . . . 6.23 110.311 -177.291 . . . . . . . . 0 0 . 1 . 021 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.839 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.427 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.42 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.402 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.407 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.798 ' HA ' ' HN1' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.393 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.432 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.713 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 67.1 t -50.31 136.14 8.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.442 1.088 . . . . 1.31 109.314 -171.573 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 1.52 109.437 -179.424 . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 16.0 ptm . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.526 0.203 . . . . 11.47 110.999 . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 93.2 t -129.88 142.26 44.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.506 1.129 . . . . 4.64 109.289 -179.905 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 30.8 m120 -138.75 148.77 59.69 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 2.74 109.289 -179.516 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 147.68 34.49 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.468 1.772 . . . . 1.48 110.978 177.62 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 37.5 m -118.78 148.72 42.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 1.11 110.447 -176.147 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.4 HG11 ' HG3' ' A' ' 37' ' ' ARG . 24.9 m -127.92 164.57 29.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 1.47 109.31 -179.511 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 40.2 p90 -128.52 150.58 50.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 2.25 111.004 -178.732 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -138.67 116.85 11.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.426 1.079 . . . . 3.48 110.988 -179.04 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -94.33 127.5 40.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 2.11 109.272 -178.494 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.483 HG21 ' SD ' ' A' ' 142' ' ' MET . 21.8 mm -109.41 143.44 19.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.58 109.295 -176.173 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -134.82 120.66 19.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.87 109.308 173.521 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 67.1 t -92.0 91.6 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 1.56 109.298 -179.364 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 51.13 88.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 3.87 109.35 -177.371 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.26 45.24 8.03 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.473 1.108 . . . . 1.76 111.038 177.127 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -153.74 97.92 2.67 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.502 0.766 . . . . 5.03 110.278 178.214 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 112.24 3.51 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.435 1.755 . . . . 1.28 110.956 -178.603 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -72.11 -45.87 58.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.432 1.082 . . . . 1.96 109.255 179.023 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 160.63 -174.35 37.29 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.558 1.161 . . . . 0.68 111.032 178.805 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -104.77 128.13 52.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 0.794 . . . . 5.01 110.287 -176.212 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 21.5 t -100.62 155.38 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.589 1.181 . . . . 2.11 109.296 -178.179 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 22.7 m -123.87 139.16 54.24 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.581 1.176 . . . . 1.52 110.048 176.089 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 -133.58 131.45 39.7 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 2.14 111.044 -178.456 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 33.3 mt-10 -91.19 152.41 20.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 2.08 110.25 175.676 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -139.76 106.69 5.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 2.72 109.326 -178.563 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 55.9 m-85 -69.21 82.02 0.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.58 1.175 . . . . 2.26 111.027 -174.745 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -84.55 50.69 1.94 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 2.09 109.296 177.744 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -113.14 -50.74 2.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 2.96 109.361 -179.584 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.7 ptpp? -115.26 -7.88 12.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.133 . . . . 3.26 109.32 -175.489 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.887 HG11 ' CE1' ' A' ' 129' ' ' PHE . 4.8 m -138.0 64.77 42.6 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 1.31 109.301 -178.705 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -40.71 0.81 Allowed 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.479 1.778 . . . . 2.46 111.041 -174.147 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 36.7 mmtm -56.04 -53.37 57.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 5.38 109.327 -174.917 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 32.9 m -69.31 -43.98 72.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 1.65 110.415 -177.525 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.81 -55.23 32.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.417 1.073 . . . . 0.79 109.303 -174.535 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.1 tt0 -66.56 -51.01 61.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 3.83 110.304 -175.161 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 9.5 t30 -46.69 -46.62 20.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 3.0 109.274 -178.195 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -80.43 -41.14 25.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.087 . . . . 7.81 110.986 -174.36 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.4 ' HG3' HG11 ' A' ' 6' ' ' VAL . 34.5 ttm105 -58.0 -28.79 64.74 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.566 1.167 . . . . 6.08 110.245 -179.179 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -58.69 -27.89 65.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 1.27 109.216 -176.383 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.469 HD23 ' CE2' ' A' ' 46' ' ' PHE . 18.6 mt -56.2 -35.94 67.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.96 109.314 -177.082 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 22.8 t -70.08 -35.94 74.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 2.83 109.978 -177.33 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.591 HG23 ' O ' ' A' ' 41' ' ' THR . 7.9 t -113.97 42.01 2.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 2.45 110.347 -176.03 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -79.78 58.63 4.5 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.475 1.11 . . . . 3.37 111.06 -172.937 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 62.8 mm-40 -92.99 80.17 4.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 0.739 . . . . 8.38 110.266 168.914 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 15.6 ptmt -167.06 -41.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 4.69 109.295 -169.011 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 173.75 -40.05 0.14 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.647 1.217 . . . . 4.13 111.001 178.77 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.582 ' CD1' ' C ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -112.56 -164.89 0.95 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 0.764 . . . . 5.29 111.003 -178.003 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.573 ' N ' ' CG ' ' A' ' 46' ' ' PHE . . . 119.9 145.54 7.51 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.535 1.147 . . . . 2.83 110.979 -178.5 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 12.1 m-85 -51.77 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 0.742 . . . . 6.52 110.998 -179.209 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 2.7 ttmt 43.06 76.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 5.27 109.286 179.902 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.438 ' O ' ' C ' ' A' ' 51' ' ' SER . . . 116.24 -44.55 1.44 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.467 1.105 . . . . 4.04 111.032 -178.277 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 51' ' ' SER . . . . . 0.438 ' C ' ' O ' ' A' ' 50' ' ' GLY . 38.1 t 34.65 -143.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.765 . . . . 5.02 110.038 -176.019 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 52' ' ' CYS . . . . . 0.449 ' O ' ' HB2' ' A' ' 53' ' ' PHE . 3.8 p 168.86 -34.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 4.6 108.358 177.819 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.449 ' HB2' ' O ' ' A' ' 52' ' ' CYS . 5.9 m-85 67.26 161.02 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.542 1.151 . . . . 7.5 111.004 -176.551 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 2.4 m170 -90.78 -66.25 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 3.08 109.646 -167.063 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.54 151.45 35.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 4.66 110.296 -173.781 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 28.9 mt -129.24 147.97 33.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 1.11 109.332 -178.766 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.43 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 3.7 mt -133.78 140.06 35.42 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 1.36 109.284 172.732 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 58' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -75.04 106.96 2.37 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.528 1.804 . . . . 1.09 110.956 -179.906 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 90.26 46.44 4.11 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.522 1.139 . . . . 1.04 111.004 174.12 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 60' ' ' PHE . . . . . 0.41 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.5 t80 -152.3 -65.91 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 0.789 . . . . 2.2 110.994 173.927 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.41 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.93 168.77 6.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 1.65 111.009 -172.909 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 94.5 m -123.45 101.94 7.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 1.81 108.284 171.578 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 54.1 tp60 -88.69 123.38 33.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.424 1.078 . . . . 5.59 110.296 -175.061 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -159.2 158.66 29.71 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.483 1.114 . . . . 3.28 111.015 179.663 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 138.61 82.47 0.09 OUTLIER Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.95 -0.86 . . . . 3.42 110.95 176.308 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 28.5 t0 -166.65 129.6 1.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 0.76 . . . . 5.41 109.298 178.754 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.511 ' CG ' ' O ' ' A' ' 67' ' ' PHE . 36.4 t80 -131.7 19.21 4.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.464 1.103 . . . . 5.59 110.973 -167.733 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 15.3 p -144.51 -88.56 0.11 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 4.32 110.401 178.185 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 8.6 mtt85 -68.65 -25.77 64.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.148 . . . . 8.2 110.256 -168.469 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 6.3 m-70 55.91 49.87 15.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.458 1.099 . . . . 3.88 109.55 -176.663 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 51.5 p-10 -124.64 14.58 8.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 6.87 109.24 -176.202 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 105.46 -11.16 46.89 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.485 1.115 . . . . 4.83 110.973 177.862 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.458 ' OG1' ' N ' ' A' ' 74' ' ' GLY . 58.2 p -134.36 -80.4 0.45 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 0.768 . . . . 3.84 110.412 178.941 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 74' ' ' GLY . . . . . 0.458 ' N ' ' OG1' ' A' ' 73' ' ' THR . . . 47.21 80.67 0.05 OUTLIER Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.51 1.131 . . . . 3.43 111.054 169.269 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 84.95 168.28 44.4 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 111.011 -0.836 . . . . 3.18 111.011 172.936 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.436 ' N ' ' HA ' ' A' ' 81' ' ' GLU . 0.0 OUTLIER -118.19 -68.88 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 0.719 . . . . 9.73 109.32 173.27 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 77' ' ' SER . . . . . 0.591 ' OG ' HG23 ' A' ' 78' ' ' ILE . 37.8 t -177.71 -128.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.446 1.091 . . . . 5.28 110.019 -170.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 78' ' ' ILE . . . . . 0.591 HG23 ' OG ' ' A' ' 77' ' ' SER . 1.2 pt -90.12 -9.63 10.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 2.55 109.297 -169.505 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 12.8 m-85 -124.66 16.77 8.79 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 3.97 110.983 -168.519 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 128.7 -133.17 7.53 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.548 1.155 . . . . 3.08 111.007 167.18 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 81' ' ' GLU . . . . . 0.436 ' HA ' ' N ' ' A' ' 76' ' ' LYS . 26.0 tt0 -128.1 0.86 5.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 0.768 . . . . 4.57 110.291 -175.088 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.14 166.12 1.52 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 4.39 109.326 176.831 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -172.03 175.51 3.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 2.42 111.06 177.626 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -71.04 169.31 15.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 1.182 . . . . 3.08 110.349 -177.465 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -101.28 163.63 12.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 2.96 109.306 177.589 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 22.4 mt-10 -92.19 -45.44 8.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.425 1.078 . . . . 3.9 110.307 -173.645 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 6.0 p30 172.09 178.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 2.19 109.296 -175.255 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 70.4 m-85 -128.55 45.27 2.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 2.07 110.951 175.067 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 49.4 mt -67.85 -30.08 47.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 1.08 109.294 -176.302 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.414 HD22 ' H ' ' A' ' 90' ' ' LEU . 1.7 mm? -80.59 176.95 9.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 2.9 109.33 -176.621 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 15.0 mtpp -141.73 -178.63 5.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 3.19 109.337 -178.297 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 1.4 m80 -111.11 94.17 4.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.378 1.049 . . . . 2.4 109.596 177.776 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -66.79 -44.5 81.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.82 110.385 -177.162 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 165.64 -133.04 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.599 1.187 . . . . 0.56 111.038 -179.103 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 128.6 11.61 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.549 1.815 . . . . 0.7 111.03 179.607 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 102.35 36.65 3.52 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.12 . . . . 0.85 111.015 173.779 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.1 tp -121.75 132.0 71.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.573 0.807 . . . . 1.93 109.264 176.044 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.2 tt -92.09 100.14 12.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 2.16 109.251 -179.679 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 30.0 t -105.47 168.76 8.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 2.0 109.99 -176.482 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 91.0 mmm -105.1 140.41 38.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 2.09 111.008 -179.3 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 101' ' ' ALA . . . . . 0.657 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -94.63 -140.82 0.24 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 2.23 109.286 -177.583 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 102' ' ' ASN . . . . . 0.657 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 8.6 t-20 104.3 163.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 5.97 109.29 167.929 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -124.23 22.49 8.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 2.43 109.309 -165.704 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . -177.72 170.8 43.3 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.498 1.124 . . . . 1.55 111.004 178.212 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 142.21 27.53 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.563 1.823 . . . . 1.73 111.0 176.976 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 26.5 m-20 51.09 37.52 18.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 3.21 109.348 172.834 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 107' ' ' THR . . . . . 0.441 ' O ' HG22 ' A' ' 107' ' ' THR . 1.9 m -127.17 1.13 6.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 2.6 110.374 -173.87 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 108' ' ' ASN . . . . . 0.434 ' HA ' ' ND2' ' A' ' 102' ' ' ASN . 35.9 t-20 -86.45 141.9 28.79 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.535 1.147 . . . . 4.84 109.293 -172.697 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 109' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 110' ' ' SER . . . -164.48 114.55 0.6 Allowed Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.502 1.127 . . . . 3.52 110.977 172.554 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 110' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 109' ' ' GLY . 1.5 t 81.21 -54.28 0.29 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 3.46 109.944 176.702 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -53.24 99.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 4.73 110.299 -177.867 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 16.0 p90 -100.02 175.74 5.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 4.18 111.034 177.454 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.471 ' CD1' ' C ' ' A' ' 113' ' ' PHE . 0.3 OUTLIER -153.52 101.62 2.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.425 1.078 . . . . 6.15 111.029 -177.397 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 17.0 mt -90.06 141.01 14.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 1.5 109.351 179.931 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 115' ' ' CYS . . . . . 0.427 ' SG ' ' CZ ' ' A' ' 113' ' ' PHE . 35.0 m -98.28 135.97 39.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.29 108.304 179.557 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 74.6 p -116.19 15.47 15.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 2.12 110.427 175.368 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.33 173.64 3.49 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.129 . . . . 1.2 109.264 -174.545 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 7.9 tptp -61.68 114.01 3.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.13 . . . . 3.56 109.315 -177.375 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.2 p -133.33 54.93 1.92 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 1.52 110.399 179.754 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 7.4 pt-20 -89.99 6.49 41.97 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 3.81 110.241 -172.088 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 8.5 p90 -87.21 -12.23 47.43 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.53 1.144 . . . . 1.83 107.968 173.058 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 70.5 mt -98.27 -7.04 29.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.21 109.292 176.21 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 10.8 t70 -67.22 129.24 39.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 3.05 109.297 -177.273 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 93.69 -14.33 65.53 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.513 1.133 . . . . 1.84 111.004 178.316 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.56 -0.51 18.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 0.763 . . . . 7.13 109.327 -179.305 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 81.3 m-70 -146.35 159.0 43.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 2.62 109.663 -176.635 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 127' ' ' VAL . . . . . 0.529 HG11 ' CE2' ' A' ' 129' ' ' PHE . 5.8 t -96.67 153.78 3.69 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.552 0 O-C-N 124.503 1.127 . . . . 1.06 109.334 -176.836 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 22.1 t -137.28 92.72 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.71 109.308 175.949 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.887 ' CE1' HG11 ' A' ' 29' ' ' VAL . 20.1 m-30 -114.02 46.3 1.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 7.93 110.994 174.221 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -175.1 171.25 44.42 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.54 1.15 . . . . 1.01 110.953 175.912 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 28.7 tttm -156.92 150.64 24.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.602 0.825 . . . . 2.78 109.263 -177.493 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 34.2 t -90.71 142.04 13.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.155 . . . . 1.1 109.307 178.813 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 59.9 tttp -138.87 88.52 2.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 4.23 109.327 178.587 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 68.71 151.11 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 2.8 110.309 -179.89 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 89.83 4.36 72.63 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.478 1.111 . . . . 1.07 111.027 -179.903 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 26.8 ptm -71.28 -17.82 62.45 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.517 0.775 . . . . 1.73 111.029 -179.385 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.1 p-10 -72.47 -22.92 60.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 3.37 109.323 -179.137 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.8 mp -75.51 -34.86 30.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 1.13 109.32 173.919 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 92.7 t -69.3 -36.37 72.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 1.46 109.255 176.163 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -71.07 -32.56 69.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 3.56 110.297 178.553 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -57.79 -45.29 86.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 1.23 109.341 175.448 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 142' ' ' MET . . . . . 0.483 ' SD ' HG21 ' A' ' 10' ' ' ILE . 57.1 mtp -58.48 -43.03 88.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.158 . . . . 1.62 110.934 177.521 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -58.58 -44.72 89.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 2.73 110.339 177.028 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.77 -38.22 69.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 6.26 110.326 -176.439 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 32.1 m-85 -82.83 -18.9 38.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 2.88 111.04 -178.611 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -66.76 171.33 30.72 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.529 1.143 . . . . 1.41 111.035 -177.474 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 98.6 p -126.42 162.22 26.08 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.492 0.76 . . . . 3.85 109.999 179.624 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 49.6 ptt85 -66.86 -21.25 66.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 7.44 110.247 -172.435 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -107.87 -56.19 2.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.57 1.169 . . . . 4.25 109.274 -171.049 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . -150.27 74.9 0.26 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.517 1.135 . . . . 3.47 111.016 -163.174 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 1.2 ptpp? 61.81 -179.52 0.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 0.742 . . . . 4.17 109.4 156.211 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 152' ' ' THR . . . . . 0.601 HG21 HD11 ' A' ' 156' ' ' ILE . 18.4 p -65.72 168.65 7.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.474 1.109 . . . . 2.44 110.391 -174.698 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 28.3 m -93.99 39.25 1.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.636 1.21 . . . . 3.79 109.909 177.56 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.15 -103.7 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 4.12 109.354 177.405 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 2.8 ttpp -167.85 165.5 13.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.132 . . . . 6.27 109.322 176.129 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 156' ' ' ILE . . . . . 0.601 HD11 HG21 ' A' ' 152' ' ' THR . 9.0 mm -122.73 140.67 45.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 2.04 109.317 174.949 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 16.5 p -144.46 134.51 24.04 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.43 1.081 . . . . 1.53 110.432 176.6 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 158' ' ' ILE . . . . . 0.433 HD12 ' CB ' ' A' ' 51' ' ' SER . 28.1 mt -72.38 142.35 15.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 1.8 109.296 169.23 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -90.55 -51.74 5.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 1.35 109.326 176.953 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 6.0 p-10 -170.06 159.69 7.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 3.81 109.333 179.162 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 64.1 m -141.88 165.3 27.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 2.22 108.318 -179.473 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 177.61 -167.97 39.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.458 1.099 . . . . 1.33 111.018 178.031 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 33.0 tt0 -116.48 138.02 51.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 0.748 . . . . 3.08 110.291 -177.252 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 33.8 mt -79.43 73.58 6.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 2.27 109.286 179.043 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 5.05 110.27 -179.472 . . . . . . . . 0 0 . 1 . 022 nuclear build full ' B' B ' 201' ' ' DAL . . . . . 0.849 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 202' ' ' MLE . . . . . 1.402 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 203' ' ' MLE . . . . . 1.429 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 204' ' ' MVA . . . . . 1.429 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 205' ' ' BMT . . . . . 1.412 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 206' ' ' ABA . . . . . 0.671 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 207' ' ' SAR . . . . . 1.387 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 208' ' ' MLE . . . . . 1.405 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 209' ' ' VAL . . . . . 0.675 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 48.1 t -72.63 137.27 23.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 2.59 109.316 -173.959 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 210' ' ' MLE . . . . . 1.432 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 2.85 109.269 179.258 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 62.9 m-80 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.311 -0.626 . . . . 2.51 109.311 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 166.77 28.51 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.451 1.764 . . . . 1.46 110.996 176.347 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.9 m -129.04 147.81 50.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 1.7 110.405 178.277 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 9.6 t -140.35 155.28 23.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 2.42 109.309 -175.675 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 11.9 p90 -162.33 169.89 19.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 2.87 111.039 177.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.559 ' CE1' HD11 ' A' ' 10' ' ' ILE . 49.5 p90 -160.6 156.72 26.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 4.78 110.984 171.419 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.429 ' C ' HD12 ' A' ' 10' ' ' ILE . 23.6 t70 -101.21 146.39 27.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 2.51 109.276 -171.538 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.571 HD12 ' N ' ' A' ' 10' ' ' ILE . 3.4 mp -110.01 136.85 44.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 1.18 109.297 -179.402 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.722 ' HB2' ' HB2' ' A' ' 159' ' ' ALA . . . -118.04 122.13 42.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 1.02 109.252 -179.178 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 77.8 t -93.87 94.04 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.6 109.251 174.073 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 49.92 83.7 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 2.85 109.302 179.398 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 49.42 42.13 33.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.475 1.109 . . . . 1.48 111.018 174.439 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -156.73 125.66 3.03 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.506 0.768 . . . . 2.97 110.308 176.917 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 116.52 4.6 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.454 1.765 . . . . 1.02 111.008 -178.747 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 44.0 tp -80.07 -45.38 18.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 1.9 109.342 -179.634 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 162.03 176.43 34.1 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.484 1.115 . . . . 0.84 110.982 -179.137 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -102.4 146.94 27.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 4.79 110.316 -177.255 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 31.6 t -127.15 125.18 65.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 2.37 109.311 174.018 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 87.5 p -114.9 164.56 13.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 1.75 110.008 -176.495 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 20.6 m-85 -147.42 141.82 26.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 2.12 110.955 -177.117 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -106.08 125.88 51.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 3.8 110.28 175.239 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 25.9 mt -99.23 148.5 24.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.551 1.157 . . . . 2.24 109.3 -174.265 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.0 m-85 -95.24 61.84 2.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 2.12 110.989 177.884 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.71 -23.25 66.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 1.13 109.328 179.41 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.0 t70 -58.25 -39.27 78.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 2.21 109.314 177.77 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.9 mptp? -91.17 -34.97 14.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 3.61 109.309 -174.399 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.1 m -136.07 71.01 62.72 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 1.44 109.296 -176.032 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 62.03 5.74 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.507 1.793 . . . . 3.62 110.998 177.809 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp -161.87 -53.96 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 4.57 109.325 -177.787 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.544 ' HG1' ' HZ ' ' A' ' 83' ' ' PHE . 30.2 m -87.07 -14.12 42.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.427 1.079 . . . . 1.47 110.411 -173.805 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -69.07 -35.68 76.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.91 109.277 174.47 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -64.58 -38.38 90.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 3.06 110.28 -178.362 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 10.8 t-20 -52.38 -47.92 65.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 3.79 109.256 178.272 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . 0.458 ' CE2' ' CZ ' ' A' ' 112' ' ' PHE . 20.1 t80 -65.09 -43.24 92.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.107 . . . . 3.63 110.989 178.811 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.97 -41.0 77.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 5.02 110.286 -177.537 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -75.72 -26.25 57.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 1.75 109.328 -173.715 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.414 ' HA ' HD22 ' A' ' 39' ' ' LEU . 0.1 OUTLIER -77.51 -13.88 59.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 2.44 109.276 -171.693 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 36.1 t -74.48 -70.02 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 3.0 109.966 174.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 t -50.62 -29.77 11.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 4.39 110.439 175.07 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . 0.439 ' HA2' ' O ' ' A' ' 46' ' ' PHE . . . 63.09 37.77 95.47 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.49 1.119 . . . . 4.62 110.987 168.294 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -82.86 -169.17 2.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 0.779 . . . . 7.9 110.322 161.758 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.4 mtpp 69.14 9.19 7.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 4.91 109.278 177.378 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 88.91 32.01 11.52 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.142 . . . . 5.94 110.984 169.557 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.439 ' O ' ' HA2' ' A' ' 42' ' ' GLY . 1.9 p90 179.75 171.54 1.05 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 0.768 . . . . 4.29 110.992 173.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 155.0 -165.41 32.18 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.508 1.13 . . . . 4.03 110.976 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . 0.502 ' CZ ' ' CZ ' ' A' ' 112' ' ' PHE . 1.0 OUTLIER -92.82 -2.62 55.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 0.755 . . . . 7.78 110.975 -175.001 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . 0.46 ' NZ ' ' OD1' ' A' ' 160' ' ' ASP . 0.3 OUTLIER -83.79 55.53 3.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 2.88 109.309 179.772 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -114.53 -0.24 23.36 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 2.67 111.017 174.553 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.4 p 44.62 73.1 0.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 0.789 . . . . 5.99 110.017 179.401 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 35.7 t -171.7 151.06 2.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 4.04 108.279 179.339 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -126.04 150.07 48.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 6.93 110.974 173.433 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 7.0 m170 -79.13 -66.39 0.87 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 3.45 109.554 179.162 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 18.7 ptt180 -166.72 156.39 11.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 4.91 110.256 -175.43 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 44.9 mt -136.04 116.06 17.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 1.37 109.327 179.036 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.405 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 58.3 mt -104.22 128.27 27.45 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.83 109.308 175.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . 0.405 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -74.99 109.99 3.03 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.451 1.764 . . . . 0.95 111.019 -178.205 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 93.05 46.27 3.38 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.55 1.156 . . . . 0.73 111.041 176.614 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.489 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 2.5 t80 -156.9 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 0.758 . . . . 2.07 110.991 174.828 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.489 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -157.88 166.19 33.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 1.54 110.999 -174.233 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 44.4 t -154.17 130.31 10.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 2.24 108.31 -179.103 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . 0.562 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 8.9 tp60 -172.22 -145.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 7.3 110.319 171.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 130.81 160.1 9.84 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.45 1.094 . . . . 2.96 110.947 -177.673 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 111.44 -166.75 12.29 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.008 -0.837 . . . . 2.8 111.008 177.863 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 7.6 t0 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.504 0.767 . . . . 7.38 109.302 175.52 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.054 -0.35 . . . . 2.41 110.054 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 5.4 pt -77.04 -7.41 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 2.38 109.314 -177.265 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 43.6 m-85 -113.3 10.28 18.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.15 . . . . 2.91 110.996 177.027 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 121.06 177.31 15.61 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.475 1.109 . . . . 2.96 111.01 -176.621 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.3 pt-20 -74.97 -5.15 42.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 0.761 . . . . 4.06 110.293 -178.407 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.69 170.62 15.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 6.68 109.317 169.211 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . 0.544 ' HZ ' ' HG1' ' A' ' 32' ' ' THR . 1.6 t80 -166.22 141.13 4.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 3.58 110.986 -175.748 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 27.6 mt-10 -66.17 173.96 2.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 3.88 110.296 -175.53 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -98.31 -178.05 3.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 3.48 109.299 177.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -117.44 -66.78 1.05 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 4.29 110.282 -178.068 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 10.9 p30 -177.65 -177.14 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 2.7 109.304 -174.916 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 67.2 m-85 -136.16 43.97 2.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 1.91 111.025 175.381 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 40.2 mt -61.49 -37.6 78.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 1.4 109.289 175.384 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -82.87 162.42 21.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 2.44 109.298 178.722 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -136.84 -178.1 5.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 5.37 109.344 -176.216 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 10.4 m-70 -105.74 99.0 8.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 2.32 109.635 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 17.1 p -77.36 -21.43 53.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 1.14 110.412 -176.242 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.18 -136.34 5.63 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.496 1.122 . . . . 0.81 111.001 179.68 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.46 38.13 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.478 1.778 . . . . 0.87 111.005 -179.06 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.84 18.98 55.33 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.465 1.103 . . . . 0.89 111.017 178.661 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.5 mm -100.25 123.07 52.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.463 0.743 . . . . 1.39 109.282 -179.875 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 17.2 tp -93.66 111.84 23.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.561 1.163 . . . . 2.09 109.245 179.288 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 6.1 p -125.38 152.43 44.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 1.54 110.013 -174.533 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 81.0 mtp -82.57 172.39 13.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 2.22 110.973 179.063 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -124.51 145.06 49.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 1.82 109.283 172.434 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 1.7 p-10 -143.68 158.56 43.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.093 . . . . 3.3 109.273 -172.403 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -127.46 24.37 6.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 1.48 109.315 -177.484 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 154.5 -179.01 30.96 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.5 1.125 . . . . 1.12 110.955 178.377 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 138.15 22.61 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.439 1.758 . . . . 1.63 110.965 179.524 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 17.0 m-80 56.06 28.87 13.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 3.94 109.305 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 92.8 m -130.37 78.61 1.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 3.02 110.423 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 34.0 m-80 -113.59 93.23 4.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 3.95 109.326 177.543 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -53.55 -69.82 1.11 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.535 1.147 . . . . 2.65 110.963 -176.82 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 1.7 m 176.6 -44.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 3.46 110.001 -177.914 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 8.6 tp-100 -51.16 136.49 23.92 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 6.23 110.305 -174.449 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . 0.547 ' O ' ' CD1' ' A' ' 113' ' ' PHE . 28.8 p90 -121.3 -168.44 1.68 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 3.14 111.011 173.919 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.562 ' HA ' ' HB2' ' A' ' 63' ' ' GLN . 7.9 m-85 -159.04 158.95 34.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 5.5 111.033 174.769 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 5.2 mt -92.1 134.51 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 1.29 109.259 170.753 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 80.9 m -95.65 116.72 29.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 1.57 108.316 173.146 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 3.2 m -101.47 20.95 15.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 1.31 110.39 -179.425 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -168.09 177.83 5.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.85 109.273 178.438 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 6.4 ttmm -79.03 89.69 4.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 3.71 109.248 179.294 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 64.5 p -83.69 80.16 9.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 1.17 110.377 175.411 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -76.56 -15.47 59.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 3.94 110.3 -168.716 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 39.1 p90 -94.91 -7.42 40.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 1.15 108.005 -173.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.1 mt -98.9 -22.47 15.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 1.03 109.323 177.371 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 20.0 t0 -61.2 129.07 39.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 2.55 109.341 179.281 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 98.69 -16.89 59.1 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.514 1.134 . . . . 2.32 110.982 179.714 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 31.6 mtpt -104.5 -48.99 3.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 5.14 109.308 179.587 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 4.2 m-70 -88.66 152.37 21.86 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.478 1.111 . . . . 2.23 109.572 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 78.3 t -94.46 125.62 47.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 1.3 109.276 178.5 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 84.8 t -97.94 120.81 47.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 1.15 109.264 174.586 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 34.7 p90 -136.0 14.53 3.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 3.51 111.036 -170.259 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 175.97 175.3 43.24 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.501 1.125 . . . . 1.27 111.027 -179.284 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 2.8 mtpm? -139.72 164.29 30.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 0.767 . . . . 4.18 109.282 177.832 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 16.4 t -90.0 99.52 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 1.3 109.326 176.173 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 10.9 tmtt? -66.44 -55.47 15.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 5.05 109.288 179.905 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 40.8 tt0 -142.99 136.88 28.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 3.61 110.284 -178.545 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 131.76 -12.21 5.39 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.498 1.124 . . . . 0.9 111.046 -179.543 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 84.1 mmm -51.48 -32.0 25.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 2.3 111.052 178.473 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.9 t30 -64.18 -40.7 96.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 3.33 109.318 179.746 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 24.1 mm -71.29 -37.47 65.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 1.12 109.268 -179.218 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 50.6 t -62.85 -44.06 99.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 1.1 109.295 178.27 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 10.8 tm-20 -61.6 -45.75 92.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 3.91 110.319 178.47 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.66 -35.96 73.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 1.45 109.317 178.762 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 7.9 ttm -69.53 -45.77 68.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.088 . . . . 2.15 110.988 179.717 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 26.9 mt-10 -65.5 -32.33 73.88 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 2.66 110.302 -177.289 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 16.6 mmm-85 -57.53 -27.43 62.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 5.45 110.259 -178.666 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 35.1 m-85 -109.8 29.36 7.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 4.15 111.008 -179.793 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.83 -179.7 22.71 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.473 1.108 . . . . 1.81 111.011 177.753 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 65.3 m -163.88 160.49 22.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 0.78 . . . . 2.76 110.005 -177.746 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 43.1 ptt85 -85.29 -4.29 59.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.138 . . . . 7.43 110.26 -174.8 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 42.2 p30 -80.94 -4.9 56.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 3.42 109.297 -179.132 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 83.81 32.68 23.5 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.541 1.151 . . . . 3.16 110.997 178.147 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -133.2 148.88 52.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 0.736 . . . . 5.01 109.31 172.587 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . 0.558 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.3 OUTLIER -145.83 129.63 17.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 4.08 110.406 -173.895 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . 0.558 ' C ' ' O ' ' A' ' 152' ' ' THR . 0.5 OUTLIER 27.59 61.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 6.67 109.979 174.485 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 7.4 mtpm? 68.88 -79.16 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 5.13 109.283 177.252 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 1.1 mtmm -162.03 90.74 0.77 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 6.99 109.272 -173.491 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 13.5 mt -83.11 136.84 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 1.89 109.322 178.469 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.4 p -136.54 154.46 50.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 1.78 110.388 179.649 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 4.5 mm -70.22 117.47 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 1.98 109.295 173.508 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . 0.722 ' HB2' ' HB2' ' A' ' 11' ' ' ALA . . . -72.37 -58.44 3.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.38 109.286 -179.312 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . 0.46 ' OD1' ' NZ ' ' A' ' 49' ' ' LYS . 51.6 m-20 -156.79 160.58 39.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.455 1.097 . . . . 3.23 109.317 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 61.6 m -109.25 161.14 15.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 2.17 108.303 -177.538 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . 0.425 ' O ' ' CB ' ' A' ' 163' ' ' GLN . . . -107.4 -99.08 2.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.524 1.14 . . . . 2.79 111.035 -169.483 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . 0.425 ' CB ' ' O ' ' A' ' 162' ' ' GLY . 0.1 OUTLIER 78.94 95.84 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 0.739 . . . . 4.77 110.326 -171.588 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 4.3 mt -94.72 88.21 5.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 2.45 109.299 179.823 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 7.3 110.293 -177.638 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.281 -0.637 . . . . 2.52 109.281 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 165.29 31.67 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.472 1.775 . . . . 1.26 111.032 -170.336 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -121.29 149.54 42.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 1.29 110.359 -178.256 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.0 m -131.19 171.02 18.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 1.23 109.233 178.686 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 23.1 p90 -139.3 154.65 47.96 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 2.5 111.086 179.073 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 81.4 m-85 -140.2 122.66 16.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 3.3 111.046 176.275 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 12.4 t70 -91.39 133.78 35.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 2.35 109.308 -175.453 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 31.6 mm -105.2 141.0 21.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 1.43 109.365 -176.33 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -133.55 110.78 10.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.088 . . . . 1.11 109.269 176.207 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.792 HG12 ' OD1' ' A' ' 13' ' ' ASP . 44.2 t -97.19 99.22 8.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.484 1.115 . . . . 1.19 109.304 179.406 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . 0.792 ' OD1' HG12 ' A' ' 12' ' ' VAL . 3.0 p-10 40.89 84.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 3.79 109.277 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 49.99 35.25 25.09 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.445 1.091 . . . . 1.5 111.043 172.419 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.9 tm-20 -149.95 117.08 3.57 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 3.5 110.263 177.349 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 104.76 1.96 Allowed 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.47 1.774 . . . . 1.18 110.977 178.791 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 62.2 tp -73.42 -43.17 61.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 1.72 109.323 -176.784 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 167.13 -169.35 40.9 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.495 1.122 . . . . 1.06 110.945 179.551 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 35.0 ttm180 -130.32 135.12 47.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 4.73 110.295 -177.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.6 t -105.49 146.87 11.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 2.15 109.297 -176.875 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 5.0 p -124.93 151.63 45.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 1.81 109.981 179.521 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . 0.593 ' CD2' HD13 ' A' ' 98' ' ' LEU . 93.1 m-85 -143.74 163.9 32.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 2.0 110.974 179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.5 pt-20 -130.35 140.06 50.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 2.17 110.329 175.593 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 9.6 mp -109.2 128.41 55.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 2.54 109.295 -177.507 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 25.8 m-85 -85.16 73.93 10.55 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.464 1.103 . . . . 1.99 110.967 179.403 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.85 -12.95 60.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 0.97 109.294 -178.535 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.3 t70 -82.1 1.1 37.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 2.5 109.221 177.593 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.99 -53.0 2.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 4.0 109.242 174.303 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -135.42 83.16 38.3 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.516 1.135 . . . . 1.16 109.269 -176.584 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.12 -34.63 3.58 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.487 1.782 . . . . 2.14 110.955 178.23 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.02 -32.46 64.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 6.38 109.312 179.816 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -88.59 -45.23 10.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 1.32 110.381 -178.531 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -55.52 -41.07 72.63 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.92 109.307 -177.111 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.7 -37.49 70.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 3.1 110.223 -176.338 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . 0.441 ' HA ' HD12 ' A' ' 78' ' ' ILE . 20.0 m-80 -87.78 45.09 1.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.602 1.189 . . . . 4.11 109.267 -176.24 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.8 m-85 -159.15 -50.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 5.74 110.981 178.097 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 3.3 ptt-85 -63.17 -22.44 66.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 5.78 110.335 175.4 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -74.28 -38.77 63.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 1.0 109.268 174.67 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 8.3 mt -68.92 -36.24 77.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 1.51 109.269 177.359 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 11.2 m -68.08 -46.55 70.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 2.84 110.024 -177.604 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 2.6 t -78.3 -18.48 55.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 2.51 110.38 -179.266 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 58.05 33.76 70.42 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.513 1.133 . . . . 2.82 111.045 171.825 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -65.39 -30.26 71.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 0.738 . . . . 6.19 110.302 177.645 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.9 tppt? -68.46 -30.74 69.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 4.19 109.274 179.14 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 134.79 -28.47 3.08 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.48 1.113 . . . . 4.49 111.016 177.877 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 46.9 p90 -131.77 -178.59 4.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 0.749 . . . . 2.87 110.992 -175.385 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 149.69 -131.58 3.7 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 3.39 111.075 179.715 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . 0.524 ' O ' HG21 ' A' ' 158' ' ' ILE . 73.9 m-85 -79.17 68.97 5.27 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 0.782 . . . . 7.0 110.985 -177.635 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 15.6 ptmt -165.38 43.0 0.07 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 1.14 . . . . 3.71 109.339 169.307 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -66.62 -60.04 6.59 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.503 1.127 . . . . 3.05 110.972 -176.444 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -176.71 -73.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 0.763 . . . . 6.23 110.027 -177.53 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 49.5 t -147.27 147.67 30.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 4.68 108.289 -169.854 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 4.4 m-30 -59.46 148.32 33.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 7.19 110.934 174.665 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.06 -63.38 1.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 3.69 109.648 -179.155 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 13.3 tpp180 -123.34 129.56 51.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 4.11 110.333 -171.438 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 16.6 mt -133.58 76.07 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 1.41 109.233 176.443 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 38.2 mt -74.91 131.08 79.7 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.445 1.091 . . . . 1.02 109.33 174.74 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.03 119.36 5.61 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.556 1.819 . . . . 1.24 110.969 -178.692 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 86.17 49.03 4.37 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.504 1.127 . . . . 1.02 111.028 175.714 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -159.65 -68.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 0.743 . . . . 2.25 110.993 177.715 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -166.0 174.91 8.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.88 111.026 -172.128 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 32.4 m -140.44 102.51 4.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 1.94 108.315 179.415 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 64.4 tp60 -82.53 132.95 35.19 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.521 1.138 . . . . 4.86 110.272 177.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -75.41 -163.61 12.67 Favored Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.481 1.113 . . . . 3.3 111.034 -172.62 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -88.03 -27.97 24.57 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.991 -0.844 . . . . 3.86 110.991 -176.743 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 1.8 t0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.433 0.725 . . . . 5.57 109.328 174.493 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 32.6 m . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.998 -0.371 . . . . 2.24 109.998 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . 0.441 HD12 ' HA ' ' A' ' 35' ' ' ASN . 0.1 OUTLIER -104.68 1.02 10.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.506 1.129 . . . . 1.92 109.262 -177.169 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -107.57 -6.05 17.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 3.93 111.022 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 164.17 -69.05 0.21 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.593 1.183 . . . . 2.92 110.974 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -163.59 -46.84 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 0.757 . . . . 4.04 110.329 -179.795 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -169.29 169.35 9.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 5.73 109.356 -179.036 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 32.2 p90 -152.98 166.48 32.26 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.607 1.192 . . . . 2.56 111.024 -178.556 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 47.1 mt-10 -55.11 163.61 1.04 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 5.45 110.321 -176.173 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -89.52 153.58 20.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 3.17 109.353 -178.47 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -87.62 -75.36 0.41 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 4.63 110.295 -175.233 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -178.4 170.75 1.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 3.11 109.236 179.619 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 38.0 m-85 -104.48 46.3 0.92 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.569 1.168 . . . . 2.16 111.026 178.736 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 64.4 mt -51.72 -51.3 27.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 1.15 109.359 178.621 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.9 mp -85.44 153.21 22.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 2.76 109.282 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 21.8 mtpp -116.87 -179.53 3.72 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.506 1.129 . . . . 3.62 109.233 -174.894 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . 0.575 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 3.8 m170 -108.6 83.14 1.72 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.456 1.097 . . . . 2.34 109.575 178.383 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.5 p -60.09 -44.38 94.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 1.09 110.402 -174.512 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 178.46 -139.18 3.97 Favored Glycine 0 CA--C 1.532 1.108 0 O-C-N 124.508 1.13 . . . . 0.59 110.94 -177.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 135.51 19.21 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.537 1.809 . . . . 0.62 111.036 -179.366 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.44 52.63 1.97 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.456 1.097 . . . . 1.15 110.992 175.541 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -129.0 135.21 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.448 0.734 . . . . 1.38 109.28 174.365 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . 0.593 HD13 ' CD2' ' A' ' 22' ' ' PHE . 12.6 tp -84.49 85.94 7.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.095 . . . . 2.26 109.283 -178.604 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.7 t -103.77 143.57 32.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 1.6 110.028 -173.237 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 71.0 mtp -92.97 151.75 19.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 1.84 110.898 -176.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . 0.447 ' O ' ' HB2' ' A' ' 102' ' ' ASN . . . -81.0 -89.21 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 2.82 109.267 -178.248 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . 0.447 ' HB2' ' O ' ' A' ' 101' ' ' ALA . 7.5 m-20 81.33 113.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 4.25 109.28 170.049 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -85.18 58.42 5.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.446 1.091 . . . . 1.62 109.305 -176.339 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 103.74 -163.05 15.41 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.447 1.092 . . . . 1.25 110.983 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 140.39 25.3 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.465 1.771 . . . . 1.42 110.957 -178.768 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 40.2 t-20 62.0 42.08 10.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 4.09 109.344 172.621 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -128.98 15.53 6.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.386 1.054 . . . . 3.44 110.456 161.776 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . 0.485 ' C ' ' OD1' ' A' ' 108' ' ' ASN . 8.4 t-20 -80.26 108.72 14.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 4.53 109.279 -177.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 157.86 66.34 0.01 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.486 1.116 . . . . 3.47 111.034 -179.448 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 58.5 p -165.83 -96.39 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.509 0.77 . . . . 4.33 110.055 177.148 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -122.22 159.7 26.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.165 . . . . 7.29 110.255 -164.605 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -114.04 166.82 11.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 3.99 111.008 167.428 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 52.8 p90 -115.34 -20.64 10.23 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 5.47 111.01 -179.262 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . 0.502 HG12 HD12 ' A' ' 98' ' ' LEU . 13.1 mt 64.34 112.62 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 1.51 109.295 176.102 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 24.0 p -82.44 127.65 33.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 2.32 108.291 174.397 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 11.6 m -115.89 35.55 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 1.5 110.396 178.823 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.89 170.98 3.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.75 109.287 176.818 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 10.6 tptp -65.11 95.59 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 3.18 109.276 179.83 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 22.8 p -134.61 82.81 1.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 1.8 110.32 179.627 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 8.3 pt-20 -106.43 19.01 21.15 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.477 1.111 . . . . 3.23 110.308 -171.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.8 p90 -87.15 -9.81 54.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.93 107.914 169.816 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 11.1 mt -96.73 -4.49 40.61 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 0.97 109.311 175.374 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . 0.575 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 17.6 t70 -60.66 -57.37 13.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 2.05 109.283 -167.136 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -77.6 -13.15 83.81 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.492 1.12 . . . . 1.81 110.976 -170.199 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 5.3 mptp? -97.57 -36.42 10.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 0.753 . . . . 5.69 109.319 -173.43 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -110.26 165.67 11.58 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.521 1.138 . . . . 2.2 109.596 -168.47 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 83.7 t -108.63 150.96 11.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 1.02 109.265 -174.158 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 13.8 t -124.92 133.39 69.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.68 109.299 169.159 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 12.2 p90 -142.64 20.01 2.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.48 1.113 . . . . 3.55 111.04 -175.907 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -174.2 -173.81 40.54 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.533 1.146 . . . . 1.0 111.041 -178.54 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -153.69 156.47 37.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 0.769 . . . . 4.23 109.314 -178.311 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 12.7 t -85.4 91.95 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 1.03 109.318 178.002 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 11.3 ttmt -75.67 73.92 2.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.154 . . . . 4.62 109.272 178.637 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 71.15 150.85 0.1 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.144 . . . . 2.69 110.32 177.243 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 108.25 -5.92 34.03 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.452 1.095 . . . . 0.81 111.021 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 24.1 ptm -66.58 -14.85 62.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.423 0.719 . . . . 1.75 111.039 -177.734 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 14.7 t30 -62.09 -32.55 73.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 3.06 109.26 176.053 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 42.4 mm -73.93 -38.69 50.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.587 1.18 . . . . 1.15 109.281 178.622 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 50.5 t -61.3 -43.73 97.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.96 109.306 177.085 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -61.23 -44.62 96.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 3.32 110.333 177.529 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.9 -39.03 80.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.83 109.249 -178.699 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 60.5 mtm -69.55 -44.54 70.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.92 110.976 179.35 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -70.38 -37.38 74.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 2.54 110.276 -172.243 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 26.8 ptt180 -82.95 -0.03 46.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.535 1.147 . . . . 6.06 110.332 -175.473 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -102.77 -4.83 24.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 3.91 111.011 171.238 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -75.52 -166.24 19.03 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.497 1.123 . . . . 1.65 110.993 -176.354 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 59.3 m -160.03 166.55 29.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 0.764 . . . . 3.14 109.967 -176.818 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 43.1 ptt85 -79.42 -11.3 59.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 7.95 110.263 -171.709 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -78.56 -7.79 57.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 3.5 109.276 -177.513 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 144.6 -61.68 0.49 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.517 1.136 . . . . 2.69 111.012 177.734 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 1.6 pttm -152.16 172.55 16.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 0.769 . . . . 4.36 109.269 -175.598 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 3.7 t -55.06 171.06 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.446 1.091 . . . . 4.51 110.378 179.536 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 43.4 m -107.12 52.69 0.71 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 3.98 109.978 178.752 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 7.1 mmtp -132.46 -107.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.553 1.158 . . . . 5.15 109.237 179.511 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 7.6 mmtt -179.69 82.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 4.5 109.278 -176.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 31.0 mm -82.84 91.05 2.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 1.54 109.289 -177.416 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.2 p -111.12 150.59 29.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 1.57 110.39 -176.593 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . 0.524 HG21 ' O ' ' A' ' 48' ' ' TYR . 1.7 mm -90.23 127.43 42.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.599 1.187 . . . . 2.18 109.28 174.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -71.46 -57.54 4.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 1.35 109.416 176.392 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -165.99 172.91 10.95 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 4.78 109.266 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 8.7 p -139.99 160.95 38.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 2.56 108.259 -179.884 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -159.41 -158.13 8.95 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.472 1.108 . . . . 1.83 111.04 179.119 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -144.52 156.01 43.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 3.59 110.225 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.9 mt -130.48 172.1 12.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 2.49 109.327 177.376 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 8.49 110.257 178.755 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 76.5 m-20 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.289 -0.634 . . . . 2.72 109.289 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 168.9 23.8 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.421 1.748 . . . . 1.77 110.969 -173.028 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 84.8 m -107.28 141.04 39.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 1.3 110.412 179.299 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.3 m -115.14 157.87 15.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.096 . . . . 1.44 109.258 -179.146 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -97.18 151.82 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 4.2 110.997 -175.466 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -164.0 123.65 2.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 3.43 110.996 178.826 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -123.64 143.33 50.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 4.04 109.285 177.311 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 40.0 mm -101.58 146.29 10.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.09 . . . . 1.4 109.276 -175.805 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.681 ' HB2' ' HB2' ' A' ' 159' ' ' ALA . . . -129.57 119.88 24.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.74 109.317 175.832 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.414 ' CG2' HD23 ' A' ' 17' ' ' LEU . 70.0 t -104.64 104.56 17.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 1.83 109.342 176.868 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 53.74 79.74 0.12 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 3.12 109.234 178.658 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 43.13 41.81 5.0 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.583 1.177 . . . . 2.83 111.015 175.709 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . 0.406 ' HA ' ' HD3' ' A' ' 16' ' ' PRO . 4.1 tp10 -152.06 124.66 4.02 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.47 0.747 . . . . 4.75 110.294 178.636 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.406 ' HD3' ' HA ' ' A' ' 15' ' ' GLU . 18.2 Cg_endo -75.03 114.31 3.99 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.46 1.768 . . . . 1.84 111.014 -177.677 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.414 HD23 ' CG2' ' A' ' 12' ' ' VAL . 0.2 OUTLIER -69.25 -43.54 73.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 2.23 109.289 -175.785 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 161.92 -171.95 37.96 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.528 1.142 . . . . 0.99 111.033 -178.198 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.4 ttp180 -106.98 133.39 51.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 0.716 . . . . 8.93 110.34 -172.576 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 11.6 t -125.78 155.63 35.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 2.26 109.289 178.531 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 4.2 m -137.03 132.2 33.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 1.69 109.978 178.181 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -123.03 139.86 53.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 2.01 110.987 178.228 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -104.75 140.98 37.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.088 . . . . 2.71 110.253 176.016 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 6.9 mp -113.38 136.91 52.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 2.25 109.282 -174.131 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -89.65 68.84 7.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 2.19 111.044 179.414 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.21 -23.7 65.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.93 109.288 -178.773 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 15.2 t70 -59.57 -40.41 87.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 2.42 109.272 -179.642 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 mptp? -87.62 -38.3 16.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 3.05 109.324 -173.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.9 m -135.41 73.1 63.86 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 1.22 109.314 -174.826 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.87 62.16 5.69 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.475 1.776 . . . . 2.82 111.009 -179.837 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 9.1 tttm -167.88 -53.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 5.08 109.285 176.003 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.577 HG23 ' CE2' ' A' ' 83' ' ' PHE . 2.7 m -59.88 -32.94 71.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 1.06 110.367 176.45 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.96 -36.85 85.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.89 109.274 177.719 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . 0.424 ' OE1' ' NZ ' ' A' ' 44' ' ' LYS . 40.9 tt0 -57.85 -47.32 83.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 3.46 110.32 -174.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -58.54 -56.36 23.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 2.83 109.251 -173.538 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 29.4 t80 -62.2 -37.87 86.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 3.58 110.967 -179.58 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 5.6 tmm_? -69.79 -23.46 63.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.133 . . . . 3.99 110.279 179.488 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -78.96 -41.41 29.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 1.39 109.307 178.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.491 HD21 HG12 ' A' ' 78' ' ' ILE . 56.9 mt -78.65 2.02 20.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 2.09 109.312 179.433 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 21.1 m -103.32 -41.07 6.15 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 2.42 110.043 164.872 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.8 m -140.58 91.24 2.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 3.79 110.418 175.102 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -40.11 -84.79 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 4.91 111.01 -174.735 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 20.6 tt0 67.57 -55.16 0.48 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.523 0.778 . . . . 7.99 110.278 -166.507 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.424 ' NZ ' ' OE1' ' A' ' 34' ' ' GLU . 1.7 mmmm -49.79 -35.89 24.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.409 1.068 . . . . 4.56 109.263 177.601 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 169.56 -47.12 0.21 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.444 1.09 . . . . 5.66 111.019 -177.866 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 34.6 p90 -155.42 -173.29 4.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 0.777 . . . . 3.58 111.078 -173.287 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.568 ' C ' ' CG ' ' A' ' 48' ' ' TYR . . . 102.25 109.15 3.26 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.463 1.102 . . . . 4.96 110.942 174.364 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . 0.568 ' CG ' ' C ' ' A' ' 47' ' ' GLY . 1.4 m-85 -159.67 -68.52 0.08 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 0.746 . . . . 12.82 110.948 173.69 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 4.0 ptpp? -132.41 121.79 23.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 2.75 109.289 -160.021 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 152.41 -26.24 0.87 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.454 1.096 . . . . 3.14 111.039 179.762 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.1 p -55.3 95.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 0.786 . . . . 6.29 109.974 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 11.6 p -86.21 -169.26 2.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.457 1.098 . . . . 4.61 108.29 177.53 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 30.1 m-85 -128.23 136.22 50.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 7.03 111.015 -176.886 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.86 -40.19 61.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 3.22 109.582 -177.621 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 6.0 ptt85 -155.99 147.68 22.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 5.34 110.214 -176.497 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 47.8 mt -136.98 129.38 44.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.518 1.136 . . . . 1.31 109.235 -178.64 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 81.3 mt -126.2 128.66 24.4 Favored Pre-proline 0 C--N 1.327 -0.404 0 O-C-N 124.437 1.085 . . . . 1.19 109.297 177.804 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 133.21 16.35 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.494 1.787 . . . . 1.18 111.034 178.29 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 79.07 35.74 29.76 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.5 1.125 . . . . 0.95 111.046 175.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.57 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 3.2 t80 -153.75 -66.92 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 0.781 . . . . 2.08 110.973 174.788 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.57 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -168.09 170.81 10.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 1.69 111.037 -175.452 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 50.8 t -137.84 109.73 7.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 2.87 108.301 172.9 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -117.19 146.03 43.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.429 1.081 . . . . 6.04 110.279 -172.174 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -176.82 -178.63 46.73 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.592 1.183 . . . . 3.16 111.033 -179.814 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 141.52 67.18 0.03 OUTLIER Glycine 0 CA--C 1.53 1.02 0 N-CA-C 111.009 -0.837 . . . . 2.81 111.009 177.94 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 15.9 t0 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.526 0.78 . . . . 5.42 109.28 176.211 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . 0.454 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 35.8 t . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.954 -0.387 . . . . 2.29 109.954 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . 0.491 HG12 HD21 ' A' ' 39' ' ' LEU . 1.0 OUTLIER -93.56 -26.41 4.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 4.56 109.323 -174.924 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 5.8 m-85 -101.09 -6.48 24.3 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 2.66 110.994 -177.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 152.83 -135.2 4.79 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.476 1.11 . . . . 2.55 110.976 -179.806 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -81.65 -29.14 33.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.565 0.803 . . . . 3.28 110.284 -178.333 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 ptpp? -166.51 173.33 9.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 3.83 109.337 179.741 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . 0.577 ' CE2' HG23 ' A' ' 32' ' ' THR . 0.1 OUTLIER -139.61 144.95 37.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 2.39 111.008 -176.549 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.521 ' O ' ' CE2' ' A' ' 83' ' ' PHE . 12.8 pt-20 -64.49 171.69 3.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.403 1.065 . . . . 3.1 110.31 -173.139 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -101.42 135.15 43.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 3.78 109.32 177.79 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.467 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 1.7 pm0 -70.29 -106.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 5.36 110.285 -179.708 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . 0.467 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 0.1 OUTLIER -151.01 160.78 43.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 3.32 109.29 -178.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 44.8 m-85 -94.91 45.75 1.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 1.99 110.951 -179.854 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.8 mt -67.23 -28.83 43.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 1.47 109.276 173.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.425 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.0 mm? -83.97 172.94 11.59 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 3.21 109.284 177.491 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 14.0 mtpp -143.45 178.64 7.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 3.23 109.282 -178.869 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . 0.576 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 7.5 m-70 -113.23 106.08 14.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 2.41 109.63 177.827 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 10.3 p -77.36 -38.33 50.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.94 110.425 -175.39 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 169.62 -141.37 6.61 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.489 1.118 . . . . 0.77 110.97 -178.643 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 148.17 35.18 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.504 1.791 . . . . 0.65 111.055 178.375 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 86.34 43.71 6.13 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.483 1.115 . . . . 0.83 110.964 178.762 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 9.6 mm -126.8 118.52 50.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.503 0.766 . . . . 0.84 109.229 -176.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.0 tp -83.44 121.46 27.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.123 . . . . 2.02 109.319 179.625 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . 0.494 ' OG ' ' CZ ' ' A' ' 113' ' ' PHE . 1.2 p -141.88 167.72 21.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.431 1.082 . . . . 2.07 110.004 -172.108 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 33.0 mmm -110.92 139.92 45.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 2.33 110.935 -171.778 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -108.31 151.2 26.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 1.81 109.299 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 3.9 p30 -159.64 160.78 34.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 3.04 109.275 -175.375 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -110.64 26.64 10.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 1.68 109.32 178.37 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 147.58 -172.54 27.93 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.616 1.198 . . . . 1.35 110.989 -176.171 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 129.84 12.67 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.539 1.81 . . . . 1.75 111.008 178.707 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 67.2 44.15 1.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.571 1.169 . . . . 5.27 109.371 171.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 10.8 p -120.83 -3.19 9.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 3.53 110.392 172.415 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -86.18 137.34 32.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 4.8 109.304 -177.845 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 171.38 39.42 0.03 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.503 1.127 . . . . 2.63 110.962 172.874 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 1.9 p 165.83 -42.03 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 0.759 . . . . 3.37 109.995 -176.814 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 10.0 mm100 -79.31 95.86 5.81 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.455 1.097 . . . . 3.99 110.272 -174.928 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 12.6 p90 -112.58 167.15 10.7 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 2.68 110.927 174.519 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.494 ' CZ ' ' OG ' ' A' ' 99' ' ' SER . 25.7 p90 -152.4 147.14 25.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 5.75 111.068 177.773 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 3.5 mt -96.3 119.42 44.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.97 109.313 177.762 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 3.2 t -82.47 115.58 21.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 1.88 108.29 179.424 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.3 m -107.53 31.16 5.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 1.29 110.41 -178.603 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -169.54 172.48 6.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.68 109.34 176.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . 0.424 ' NZ ' ' OE2' ' A' ' 120' ' ' GLU . 48.3 tttp -85.99 97.49 10.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.559 1.162 . . . . 4.08 109.27 -178.374 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 57.9 p -108.88 83.69 1.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.96 110.433 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . 0.424 ' OE2' ' NZ ' ' A' ' 118' ' ' LYS . 1.5 mm-40 -78.44 -8.36 58.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 5.07 110.292 -174.406 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.0 p90 -89.06 -6.25 57.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 1.07 107.982 -179.04 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.0 mt -109.48 -8.85 14.96 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.79 109.299 175.607 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . 0.576 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 10.4 t70 -58.75 -38.91 79.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 2.09 109.307 -173.794 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -100.73 35.06 5.1 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.484 1.115 . . . . 2.13 110.989 -177.583 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 62.0 mttp -138.78 -55.16 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 0.726 . . . . 6.09 109.264 -179.15 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 19.0 m-70 -91.61 162.11 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 2.27 109.672 -173.847 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 63.5 t -101.08 145.57 11.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.84 109.304 178.455 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 10.4 t -114.88 127.3 72.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.65 109.305 175.902 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 20.1 p90 -139.67 14.44 2.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.133 . . . . 3.66 110.981 -172.429 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.44 -177.83 42.15 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.546 1.154 . . . . 0.74 110.968 -178.908 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.56 140.4 18.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 0.787 . . . . 3.23 109.321 -176.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 73.9 t -69.35 120.45 16.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.97 109.303 179.073 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.58 -70.6 0.63 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 4.2 109.266 -179.439 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 25.7 mt-10 -144.29 153.61 42.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 2.58 110.262 -179.766 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 96.61 26.87 10.26 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.358 1.036 . . . . 1.01 111.023 176.241 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.5 ppp? -76.79 -16.43 59.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 0.776 . . . . 3.29 111.043 -179.688 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.06 -24.72 63.29 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 3.82 109.311 178.646 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . 0.496 ' N ' HD12 ' A' ' 138' ' ' ILE . 2.0 mp -77.52 -32.54 18.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 1.36 109.267 176.667 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 69.7 t -70.19 -36.1 66.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.544 1.153 . . . . 0.96 109.211 175.749 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 6.2 tm-20 -63.49 -41.42 98.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 4.28 110.323 175.36 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -59.68 -56.13 25.75 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.538 1.149 . . . . 1.42 109.211 -178.191 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 8.9 ptm -65.18 -22.19 66.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 1.87 111.036 -175.326 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -67.27 -36.62 81.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 2.97 110.304 179.051 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 4.4 tpp85 -70.89 -24.52 62.5 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.416 1.073 . . . . 4.55 110.324 -177.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 6.1 t80 -73.23 -27.77 61.78 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 6.91 111.007 -175.647 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -71.9 -41.18 56.04 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 3.38 111.031 175.56 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 4.7 m 70.47 -177.96 0.21 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.409 0.711 . . . . 3.41 110.016 168.587 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 6.0 ptp85 -64.0 -31.22 72.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.605 1.19 . . . . 8.47 110.349 -169.666 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -67.52 -18.13 64.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 3.77 109.299 -177.636 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 75.12 43.19 27.0 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.491 1.119 . . . . 3.15 110.949 171.598 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 13.1 ttmm -165.54 141.9 5.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 5.1 109.297 178.193 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 18.6 p -66.41 152.95 44.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 3.96 110.425 -179.258 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 77.2 p -93.82 -10.74 33.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 3.56 110.011 -174.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 41.3 mttm -140.1 -103.54 0.16 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.498 1.124 . . . . 6.11 109.331 -177.719 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 55.3 pttt -153.94 130.91 10.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.425 1.078 . . . . 4.49 109.365 -175.764 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 22.0 mt -131.56 121.43 48.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.565 1.166 . . . . 2.08 109.267 179.06 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.2 p -140.08 176.66 8.57 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.575 1.172 . . . . 2.99 110.388 178.576 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 16.1 mt -56.02 145.44 6.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 2.9 109.353 168.373 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . 0.681 ' HB2' ' HB2' ' A' ' 11' ' ' ALA . . . -91.86 -53.56 4.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 1.53 109.298 162.309 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -164.5 174.28 11.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 2.71 109.311 174.3 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.0 p -158.86 175.97 12.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 2.03 108.307 -177.299 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 176.61 -158.65 24.94 Favored Glycine 0 CA--C 1.529 0.908 0 O-C-N 124.543 1.152 . . . . 1.35 111.015 -177.162 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 21.2 tp60 -133.99 120.49 20.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.407 0.71 . . . . 4.32 110.342 -176.684 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 25.1 mt -93.39 166.21 12.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.068 . . . . 1.65 109.32 170.671 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.2 pt-20 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 10.07 110.285 177.618 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 13.1 m-80 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.265 -0.643 . . . . 2.61 109.265 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 164.28 33.69 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.454 1.765 . . . . 1.89 110.998 178.639 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.1 m -155.84 144.51 20.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.571 1.17 . . . . 1.38 110.373 -178.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 5.1 m -135.73 171.69 16.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 1.35 109.354 176.508 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 12.3 p90 -139.82 149.87 44.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 2.75 111.003 177.872 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 25.7 m-85 -126.13 137.7 53.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.51 1.131 . . . . 2.96 111.024 177.295 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -101.48 127.01 48.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 2.18 109.289 177.919 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 14.7 mm -108.01 131.36 58.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 1.2 109.332 -179.255 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -130.21 120.0 23.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 1.4 109.275 178.828 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 61.9 t -98.11 99.0 7.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 1.41 109.289 178.675 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 20.1 m-20 51.86 82.03 0.07 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.135 . . . . 2.81 109.263 -179.827 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.98 43.95 8.7 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.54 1.15 . . . . 1.87 111.001 176.338 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -152.56 102.33 2.73 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.551 0.795 . . . . 3.12 110.321 178.017 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 115.54 4.31 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.479 1.778 . . . . 1.36 110.969 -179.715 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -75.0 -42.32 57.75 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.394 1.059 . . . . 2.21 109.33 178.387 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 163.7 -169.75 38.79 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.477 1.111 . . . . 1.09 110.936 -178.904 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 43.3 mtt180 -122.11 129.38 52.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 0.743 . . . . 5.15 110.297 -177.859 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 42.6 t -98.34 135.06 34.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 1.89 109.277 179.642 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 87.6 p -110.24 147.21 34.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 2.26 110.006 178.729 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 60.5 m-85 -131.85 132.99 44.15 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 1.093 . . . . 1.73 110.996 -178.667 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . 0.42 ' OE2' ' NZ ' ' A' ' 131' ' ' LYS . 5.2 pt-20 -107.85 127.76 54.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 2.28 110.324 176.011 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 24.3 mt -99.22 155.14 17.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 2.12 109.281 -171.283 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -112.49 72.8 0.79 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 1.85 110.987 177.558 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.43 -24.04 67.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 1.64 109.301 -177.877 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -62.99 -42.84 99.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.481 1.113 . . . . 3.11 109.321 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 35.2 mmtm -88.88 -32.2 17.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 1.119 . . . . 3.65 109.275 -173.84 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -144.26 86.16 8.43 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 1.45 109.281 -177.328 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . 0.415 ' O ' ' CB ' ' A' ' 31' ' ' LYS . 18.4 Cg_endo -74.99 162.85 36.47 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.511 1.795 . . . . 3.75 110.999 164.9 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.415 ' CB ' ' O ' ' A' ' 30' ' ' PRO . 8.6 ttpt 80.82 -52.42 0.32 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.506 1.129 . . . . 4.2 109.316 -178.389 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 5.3 m -57.1 -56.77 17.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 1.35 110.366 174.759 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -53.07 -36.35 60.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.81 109.309 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 9.1 tp10 -67.83 -45.32 75.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 3.38 110.324 -179.084 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.0 t30 -78.6 57.55 2.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.098 . . . . 3.48 109.271 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 24.8 t80 -171.8 -52.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.428 1.08 . . . . 3.86 111.001 179.89 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 27.5 ptt180 -73.12 -22.04 60.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 4.64 110.296 175.866 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -65.89 -21.6 66.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 1.35 109.264 -178.589 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 89.7 mt -75.45 -10.76 59.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 1.58 109.293 -179.313 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.423 ' HA ' ' CE2' ' A' ' 48' ' ' TYR . 2.7 t -81.36 -9.39 59.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 3.65 110.048 172.396 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 2.2 t -149.36 38.43 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 4.37 110.397 178.359 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -91.1 61.69 2.95 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.413 1.071 . . . . 3.65 110.974 -169.461 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.28 -10.05 21.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.415 0.715 . . . . 5.87 110.368 172.244 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -57.18 -34.96 69.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 4.38 109.328 175.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -159.13 -57.25 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.578 1.174 . . . . 4.32 110.973 -176.163 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 21.2 p90 -166.76 179.72 5.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.503 0.767 . . . . 3.54 110.976 -171.558 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -127.79 -114.93 1.86 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.52 1.137 . . . . 3.19 110.994 -179.928 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . 0.534 ' CZ ' ' HB2' ' A' ' 161' ' ' CYS . 0.1 OUTLIER -140.18 25.26 2.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 0.753 . . . . 9.12 110.983 -179.015 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.52 52.31 2.42 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.438 1.086 . . . . 4.19 109.336 -177.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.585 ' O ' ' C ' ' A' ' 51' ' ' SER . . . -107.22 79.86 0.26 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.507 1.129 . . . . 3.39 111.015 170.558 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . 0.585 ' C ' ' O ' ' A' ' 50' ' ' GLY . 4.7 m -26.37 -79.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 0.772 . . . . 6.79 109.979 -173.614 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 42.1 t -69.51 125.27 26.2 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.438 1.086 . . . . 4.5 108.305 -176.052 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -164.83 166.67 19.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 8.81 110.983 -167.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 55.0 m-70 66.61 90.15 0.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 8.39 109.638 167.773 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -57.68 108.03 0.52 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 3.45 110.295 164.718 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 6.2 mt -97.72 133.28 40.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 1.24 109.339 -168.398 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 76.8 mt -126.19 115.23 23.75 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.92 109.279 170.265 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 113.75 3.87 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.463 1.77 . . . . 1.34 111.038 -174.051 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 112.97 -0.11 25.61 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.497 1.123 . . . . 1.22 110.968 -179.613 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.508 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 5.7 t80 -130.16 -67.89 0.72 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.394 0.703 . . . . 2.09 110.998 -179.131 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.579 ' SD ' ' CE1' ' A' ' 113' ' ' PHE . 0.0 OUTLIER 179.82 -176.24 0.31 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 1.73 111.037 -167.655 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . 0.588 ' SG ' HD12 ' A' ' 114' ' ' ILE . 30.5 p -141.47 117.76 10.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.443 1.089 . . . . 3.2 108.281 173.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 18.6 tm0? -114.78 125.13 53.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 6.02 110.263 -174.21 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -142.84 136.28 7.01 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 3.04 111.01 -178.616 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 171.27 -165.41 38.46 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.983 -0.847 . . . . 3.55 110.983 179.592 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.462 0.742 . . . . 7.59 109.298 179.262 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.6 p . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 109.99 -0.374 . . . . 2.04 109.99 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 1.6 pt -87.78 -12.59 10.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 1.78 109.352 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 29.6 m-85 -108.27 13.98 25.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 2.53 111.1 -175.203 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 92.9 88.81 1.56 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.482 1.114 . . . . 3.47 110.984 169.099 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 81.66 -48.9 0.24 Allowed 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.54 0.788 . . . . 4.78 110.277 166.379 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 27.1 mmtp -138.85 176.71 8.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 4.31 109.265 175.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -133.07 145.03 50.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 3.05 111.002 173.651 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 93.3 mt-10 -67.33 178.03 1.67 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.588 1.18 . . . . 3.35 110.29 -175.847 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -118.52 155.08 31.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 3.69 109.34 171.147 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 62.2 mm-40 -102.45 -78.5 0.54 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 3.71 110.282 -174.287 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -161.7 162.17 29.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 2.45 109.263 -178.117 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 14.2 m-85 -110.52 43.11 1.45 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.491 1.119 . . . . 2.06 110.94 -178.869 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 62.8 mt -65.5 -28.45 44.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 1.08 109.338 177.9 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.464 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.5 mm? -83.8 166.68 17.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.578 1.174 . . . . 2.47 109.297 -177.019 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 42.7 mtmt -135.92 -177.1 4.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 3.25 109.329 -177.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 12.2 m-70 -106.71 96.48 6.48 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.504 1.128 . . . . 2.43 109.512 174.038 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 7.1 p -66.46 -30.9 71.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 1.12 110.399 -179.685 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 155.4 -135.35 4.57 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.491 1.119 . . . . 0.81 111.035 179.227 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.66 34.12 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.497 1.788 . . . . 0.83 110.929 -179.188 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 79.45 40.12 16.56 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.571 1.169 . . . . 0.85 110.933 179.023 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 mm -118.93 125.21 74.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.516 0.774 . . . . 0.87 109.349 179.818 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 13.4 tp -86.67 75.41 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 2.03 109.342 -176.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 42.7 t -80.72 161.77 24.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.085 . . . . 1.65 110.03 175.821 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 7.0 ttt -111.35 149.57 30.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 1.63 110.982 -174.294 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -104.5 151.13 23.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 1.93 109.287 176.731 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 10.6 p-10 -162.77 136.63 6.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.143 . . . . 2.71 109.308 -176.402 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -95.59 45.47 1.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 1.71 109.256 -178.709 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 129.82 -173.15 19.86 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.508 1.13 . . . . 1.11 111.0 -179.723 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 131.67 14.53 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.424 1.75 . . . . 1.42 110.979 178.566 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 50.34 35.81 11.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 3.62 109.276 -177.826 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 98.4 m -127.12 75.16 1.56 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 2.58 110.409 177.59 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -119.9 131.76 55.33 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.426 1.079 . . . . 3.22 109.298 -175.825 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -102.04 25.41 27.95 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.511 1.132 . . . . 3.29 111.001 -177.895 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 4.8 t 61.9 79.61 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 0.721 . . . . 3.5 110.049 174.083 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.67 178.66 8.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.12 . . . . 3.98 110.28 173.376 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . 0.437 ' CD1' ' N ' ' A' ' 112' ' ' PHE . 1.5 p90 -140.55 157.24 45.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 3.15 111.051 175.926 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.579 ' CE1' ' SD ' ' A' ' 61' ' ' MET . 6.2 t80 -104.83 -29.0 10.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 4.67 110.95 -167.268 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . 0.588 HD12 ' SG ' ' A' ' 62' ' ' CYS . 2.9 mt 46.2 82.8 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.465 1.103 . . . . 1.21 109.26 -172.602 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 77.4 m -64.99 120.6 12.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 1.44 108.259 172.705 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 59.8 m -110.19 26.53 10.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 1.41 110.416 178.438 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -169.39 -175.65 2.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.13 . . . . 0.64 109.249 177.62 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.1 ttmt -78.96 94.6 5.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 4.22 109.298 179.257 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 65.7 p -104.33 76.32 1.31 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.113 . . . . 0.98 110.418 177.273 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -96.84 6.54 48.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 3.06 110.288 -169.338 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.8 p90 -98.55 8.04 45.39 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 107.983 -1.117 . . . . 0.97 107.983 178.406 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 62.8 mt -118.47 4.46 11.77 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 1.09 109.301 177.635 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -78.01 153.92 31.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 2.63 109.252 -172.866 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 59.76 23.82 59.27 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.451 1.094 . . . . 2.64 111.048 -179.661 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 35.7 mmtt -140.19 -55.96 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 0.763 . . . . 6.27 109.273 -175.856 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 84.7 m-70 -99.22 158.08 15.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 2.78 109.612 -175.048 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 33.3 t -92.15 135.57 26.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.469 1.106 . . . . 1.02 109.346 -171.526 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 9.9 t -119.68 134.91 61.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.69 109.251 170.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 26.7 p90 -148.13 29.68 0.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 3.31 110.986 -174.454 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -176.31 160.37 28.06 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.471 1.107 . . . . 0.82 110.999 176.835 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . 0.42 ' NZ ' ' OE2' ' A' ' 23' ' ' GLU . 0.4 OUTLIER -147.43 121.82 9.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 0.766 . . . . 2.74 109.332 179.073 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 68.5 t -60.31 118.26 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.09 109.284 -178.455 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 5.2 ttpm? -87.1 -47.54 8.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 3.31 109.285 178.051 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 37.5 mt-10 -140.14 149.16 42.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 2.7 110.285 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 111.61 5.32 26.05 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.499 1.124 . . . . 0.76 111.001 177.458 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.22 -35.11 62.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 1.44 111.036 177.787 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 14.5 p-10 -67.27 -29.44 69.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.425 1.078 . . . . 3.19 109.332 -178.877 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 31.6 mm -77.32 -36.88 24.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.559 1.162 . . . . 0.88 109.308 178.456 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 66.3 t -63.83 -34.81 70.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.97 109.292 175.242 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -73.15 -33.66 65.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 3.78 110.317 177.774 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.48 -58.23 7.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.96 109.289 -179.219 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 20.4 ptm -62.61 -22.73 66.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 1.94 110.98 -174.836 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -66.69 -41.23 88.38 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.497 1.123 . . . . 2.33 110.313 176.093 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 75.1 ttt180 -55.93 -28.87 58.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.443 1.089 . . . . 6.59 110.269 -174.705 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 96.0 m-85 -96.92 28.85 3.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 2.7 110.973 -176.683 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -100.76 -149.98 23.88 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.447 1.092 . . . . 1.7 111.04 173.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 8.0 m -143.68 -88.85 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 0.757 . . . . 2.97 109.983 177.214 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 78.7 ttt180 -174.61 -53.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 8.81 110.298 -175.737 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 18.8 p-10 -71.59 -32.33 67.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 4.11 109.261 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 129.79 62.03 0.1 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.516 1.135 . . . . 2.36 111.032 179.729 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 15.2 ttmm -146.96 143.18 28.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 0.754 . . . . 5.12 109.264 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 34.6 p -88.52 150.66 22.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 2.84 110.428 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 21.3 p -72.96 -18.34 61.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.105 . . . . 3.94 109.985 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -149.74 -91.31 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 4.99 109.291 173.349 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 18.4 mttt -154.59 137.92 15.78 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.576 1.173 . . . . 4.19 109.333 178.876 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 10.9 mm -116.89 102.11 13.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 1.71 109.331 178.745 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 45.8 p -101.86 132.19 47.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.424 1.077 . . . . 2.67 110.415 -167.315 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 79.6 mt -78.55 98.57 2.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 1.8 109.283 170.218 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -61.12 -51.91 67.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 1.15 109.299 -175.79 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -176.29 157.1 1.7 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 3.04 109.311 -179.634 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . 0.534 ' HB2' ' CZ ' ' A' ' 48' ' ' TYR . 0.0 OUTLIER -138.43 167.85 21.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 2.37 108.341 176.317 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -157.55 164.22 32.94 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.563 1.164 . . . . 1.37 111.039 -178.707 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 40.9 tt0 -109.07 132.13 54.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 0.758 . . . . 3.11 110.336 -177.307 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.9 mt -114.98 76.04 0.97 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 1.67 109.236 -179.718 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 31.3 tp10 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 7.28 110.313 179.666 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . 0.491 ' C ' ' OD1' ' A' ' 3' ' ' ASN . 4.9 p30 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.317 -0.623 . . . . 4.09 109.317 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 145.82 31.81 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.525 1.803 . . . . 1.35 111.037 173.437 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.454 HG23 ' O ' ' A' ' 22' ' ' PHE . 43.0 m -118.94 144.01 46.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.38 110.437 173.71 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 19.7 m -136.61 170.39 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 1.46 109.329 -178.879 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 16.6 p90 -162.68 164.74 26.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 3.07 111.006 -178.526 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.518 ' CZ ' HD11 ' A' ' 10' ' ' ILE . 8.2 p90 -154.97 160.05 40.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 4.73 110.959 177.837 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.446 ' C ' HD12 ' A' ' 10' ' ' ILE . 6.4 t70 -102.48 147.83 26.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 2.63 109.321 -172.526 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.55 HD12 ' N ' ' A' ' 10' ' ' ILE . 3.6 mp -114.78 131.2 67.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 1.2 109.293 175.302 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -116.47 118.86 33.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 1.03 109.322 -178.203 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 90.1 t -99.23 96.15 4.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.484 1.115 . . . . 1.51 109.365 177.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 15.4 m-20 52.94 83.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 2.41 109.251 178.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.92 41.79 10.9 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.487 1.117 . . . . 1.78 111.052 174.662 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -154.79 127.39 4.04 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.495 0.762 . . . . 2.89 110.327 177.37 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 114.71 4.09 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.443 1.76 . . . . 1.3 110.993 179.513 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 25.7 tp -80.81 -43.9 19.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 1.99 109.256 -178.562 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 162.33 -169.38 37.63 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.471 1.107 . . . . 0.85 111.035 -178.209 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.41 ' NH1' ' OD2' ' A' ' 9' ' ' ASP . 6.2 mtm-85 -125.81 147.44 49.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 0.767 . . . . 5.31 110.273 -176.789 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 85.1 t -124.99 136.46 60.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 2.39 109.357 175.636 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 91.5 p -117.67 167.95 10.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 2.57 109.955 -174.331 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . 0.454 ' O ' HG23 ' A' ' 5' ' ' THR . 80.9 m-85 -145.95 134.4 21.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 2.49 110.987 178.514 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . 0.488 ' O ' ' C ' ' A' ' 24' ' ' LEU . 32.9 mt-10 -66.77 -12.52 59.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 3.04 110.234 -179.313 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.488 ' C ' ' O ' ' A' ' 23' ' ' GLU . 1.0 OUTLIER 31.04 84.31 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 2.75 109.33 -175.865 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 28.8 m-85 -72.43 76.93 1.04 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 2.0 111.007 179.296 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -79.86 -6.03 56.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.97 109.333 177.565 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.3 t70 -47.66 -57.19 5.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.549 1.156 . . . . 2.26 109.327 -176.439 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.577 ' HD3' HD11 ' A' ' 90' ' ' LEU . 10.7 ptmm? -106.85 -6.99 17.31 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.548 1.155 . . . . 6.53 109.31 -168.017 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -141.35 69.54 26.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 1.18 109.329 179.859 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 58.03 4.72 Favored 'Trans proline' 0 C--N 1.361 1.219 0 O-C-N 124.519 1.8 . . . . 2.7 111.007 175.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 32.7 ttmt -158.25 -53.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 3.63 109.265 178.526 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -55.22 -44.93 75.88 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 1.35 110.44 170.335 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.65 -35.43 72.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.83 109.34 -179.519 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.1 tm-20 -57.31 -50.48 72.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 3.85 110.348 -177.48 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 21.5 m-80 -50.99 -58.3 6.4 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.467 1.105 . . . . 2.85 109.286 179.728 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 18.2 t80 -60.49 -38.6 84.8 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 3.65 111.031 -176.773 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.8 ttt180 -64.5 -39.84 94.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 4.73 110.301 -178.457 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -67.63 -36.38 80.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.89 109.335 -177.556 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 68.4 mt -77.63 -4.49 46.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 1.31 109.268 -174.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.0 -2.41 58.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 2.29 110.032 174.042 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.493 ' O ' ' C ' ' A' ' 42' ' ' GLY . 12.4 t -155.75 27.78 0.38 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 2.54 110.434 -179.388 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . 0.493 ' C ' ' O ' ' A' ' 41' ' ' THR . . . -34.01 -77.6 0.04 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.476 1.11 . . . . 2.57 110.956 -166.513 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 21.9 mm-40 47.45 29.85 1.46 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.46 0.741 . . . . 8.14 110.327 -167.4 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.14 30.34 0.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 4.25 109.285 -175.634 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 138.31 -58.16 0.63 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.481 1.113 . . . . 4.45 110.964 -179.131 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 29.2 p90 -171.51 -171.55 0.94 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.539 0.788 . . . . 4.07 111.028 -177.484 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 141.57 105.43 0.57 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.566 1.166 . . . . 3.02 110.988 177.357 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 19.0 m-85 42.94 62.7 1.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 0.731 . . . . 6.69 110.968 174.559 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 14.9 tppt? -159.51 92.85 1.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 2.57 109.339 178.32 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 111.84 -16.38 25.81 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.444 1.09 . . . . 2.71 110.975 179.031 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.69 153.93 41.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 4.38 109.997 -179.715 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . 0.634 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 8.2 p -143.99 96.73 2.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 3.75 108.301 -177.637 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.634 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 32.1 p90 45.31 -173.93 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.415 1.072 . . . . 7.21 111.051 177.256 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . 0.444 ' CG ' ' O ' ' A' ' 54' ' ' HIS . 5.1 t-160 -173.28 69.93 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 4.01 109.626 179.369 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 4.2 ttm-85 75.81 107.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 4.95 110.29 -179.569 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 39.2 mt -117.67 129.54 73.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.77 109.306 178.638 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.691 HG23 ' HD2' ' A' ' 58' ' ' PRO . 70.1 mt -135.06 137.23 26.53 Favored Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.543 1.152 . . . . 0.87 109.281 -173.76 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . 0.691 ' HD2' HG23 ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.06 117.94 5.08 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.44 1.758 . . . . 1.7 110.947 -167.864 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.1 38.36 47.58 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.504 1.127 . . . . 0.87 111.055 176.487 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -144.17 -65.18 0.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 0.739 . . . . 1.93 111.031 177.002 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.517 ' HG3' ' CD2' ' A' ' 113' ' ' PHE . 2.7 tmm? -169.96 146.43 3.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 1.87 111.061 -169.172 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . 0.537 ' SG ' ' SD ' ' A' ' 142' ' ' MET . 14.3 p -118.17 123.44 45.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 2.64 108.274 159.018 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -104.6 164.2 11.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.116 . . . . 5.53 110.326 -173.098 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -131.43 143.33 14.8 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 2.73 111.011 176.817 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -149.1 148.01 18.98 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 110.97 -0.852 . . . . 3.21 110.97 179.354 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 6.9 t0 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.56 0.8 . . . . 7.88 109.242 -172.373 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.0 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.006 -0.368 . . . . 2.06 110.006 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 10.2 pt -78.33 -15.11 13.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 1.7 109.303 -177.013 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 44.4 m-85 -87.54 -6.72 58.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.463 1.102 . . . . 2.61 110.947 -177.912 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 118.72 69.68 0.34 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.534 1.146 . . . . 3.06 110.965 175.597 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 83.47 -39.75 0.08 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.469 0.746 . . . . 3.18 110.304 170.279 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -153.53 174.41 14.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 4.87 109.262 178.852 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -153.91 173.26 16.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 2.53 111.012 179.465 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -65.34 179.53 0.75 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 4.67 110.304 -170.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -109.87 -161.48 0.76 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.608 1.193 . . . . 3.33 109.277 177.04 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.401 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 0.5 OUTLIER -149.12 -72.59 0.19 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 4.65 110.296 -179.369 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . 0.401 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 3.3 p30 179.3 172.02 0.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 2.19 109.244 -174.689 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 64.7 m-85 -117.69 42.68 2.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 1.88 111.04 177.52 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 37.0 mt -60.2 -42.3 89.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 1.26 109.323 178.188 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.577 HD11 ' HD3' ' A' ' 28' ' ' LYS . 5.2 mp -77.28 161.13 28.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 2.25 109.272 176.477 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 11.6 mtpp -134.38 179.62 6.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 3.71 109.341 -175.607 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 12.9 m80 -99.69 87.83 3.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 2.16 109.535 176.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.9 p -67.59 -42.46 82.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.87 110.352 -176.556 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 173.72 -144.58 7.74 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.398 1.061 . . . . 0.53 110.959 -178.077 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 150.19 38.07 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.481 1.779 . . . . 0.72 110.99 -176.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 100.32 -24.88 30.41 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.418 1.074 . . . . 2.09 111.02 178.715 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.0 mm -63.45 142.62 16.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 0.94 109.312 -177.574 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.3 tt -114.83 114.72 25.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 2.25 109.268 175.498 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . 0.448 ' HG ' ' HD1' ' A' ' 113' ' ' PHE . 3.5 p -109.42 173.13 6.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.155 . . . . 1.98 109.968 -179.245 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 22.1 mmm -118.33 127.79 54.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 1.89 110.958 179.494 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -77.46 147.45 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 1.74 109.285 176.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 2.8 p30 -157.92 146.8 19.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 2.95 109.248 -177.041 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -105.09 19.17 21.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 2.22 109.309 -179.666 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 146.41 -165.54 28.27 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.477 1.11 . . . . 2.05 110.958 -175.151 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.98 123.91 8.25 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.441 1.759 . . . . 2.46 111.004 -179.68 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.8 m120 66.45 42.72 2.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 3.54 109.294 174.439 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 26.7 p -118.47 -2.36 11.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.556 1.16 . . . . 2.69 110.383 176.265 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 69.5 m-80 -54.82 116.77 2.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 3.8 109.284 179.053 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -116.77 37.32 3.41 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.487 1.117 . . . . 2.66 110.974 -177.424 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 15.4 m 61.53 27.64 17.1 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.486 0.757 . . . . 3.74 110.067 174.847 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.0 mp0 -91.73 73.99 5.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 4.67 110.286 173.662 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 30.4 p90 -62.41 168.35 3.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.146 . . . . 3.03 111.018 -176.153 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.517 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 16.2 t80 -150.52 112.73 4.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 5.4 110.992 -173.463 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 21.6 mt -82.48 141.59 14.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 1.38 109.361 -179.866 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 6.5 m -100.61 135.58 41.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.47 1.106 . . . . 1.57 108.31 176.262 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.6 m -116.01 15.67 16.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 1.69 110.435 171.182 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.89 176.43 3.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.417 1.073 . . . . 0.67 109.234 178.385 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . 0.466 ' NZ ' ' OE1' ' A' ' 120' ' ' GLU . 31.8 tttm -68.33 124.89 24.75 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.479 1.112 . . . . 3.61 109.307 178.384 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 2.2 p -126.9 78.33 1.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.429 1.081 . . . . 0.81 110.36 -178.445 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . 0.466 ' OE1' ' NZ ' ' A' ' 118' ' ' LYS . 10.7 pt-20 -80.53 -19.28 46.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 3.86 110.315 -173.057 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 4.8 p90 -85.31 -5.76 59.29 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.938 -1.134 . . . . 1.24 107.938 -174.879 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 96.5 mt -108.99 4.01 22.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.82 109.285 176.059 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -80.42 125.6 30.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 2.87 109.303 -178.097 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 97.63 -21.39 46.35 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.534 1.146 . . . . 2.19 111.037 179.357 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 26.9 tptp -90.04 -39.94 12.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 6.05 109.268 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 6.2 m-70 -104.79 151.52 23.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.563 1.164 . . . . 1.93 109.609 -175.915 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 85.6 t -96.86 129.83 46.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 1.17 109.281 177.83 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 70.7 t -105.62 118.06 52.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.64 109.363 179.399 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 19.7 p90 -131.93 7.67 4.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 3.43 110.977 -177.367 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -153.83 158.85 28.35 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.612 1.195 . . . . 0.79 111.007 -175.211 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -153.92 138.59 16.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 0.785 . . . . 2.6 109.316 177.56 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 74.0 t -77.0 105.76 6.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 1.21 109.25 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 6.0 ptmm? -73.2 -37.8 66.34 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.08 . . . . 3.75 109.3 175.804 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -147.45 143.36 27.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 3.01 110.278 -179.811 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 119.28 -0.74 14.43 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.467 1.104 . . . . 0.98 110.973 176.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.28 -30.47 50.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 0.789 . . . . 1.74 111.052 177.308 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.9 t-20 -66.25 -39.06 89.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 2.98 109.291 177.358 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 30.2 mm -72.49 -32.86 43.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.92 109.299 -178.78 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 37.1 t -63.99 -49.07 83.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 1.03 109.288 174.814 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -59.85 -33.5 71.87 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.561 1.163 . . . . 3.63 110.316 178.67 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -67.65 -48.56 66.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 0.86 109.236 -178.565 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . 0.537 ' SD ' ' SG ' ' A' ' 62' ' ' CYS . 6.4 ptm -73.25 -15.78 61.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 1.71 111.021 -178.019 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -84.81 -1.03 55.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 3.96 110.288 176.435 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.88 -44.03 12.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 6.37 110.309 176.359 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 40.3 m-85 -66.78 -51.03 60.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 2.99 110.983 -177.687 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -86.93 137.26 14.63 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.536 1.147 . . . . 3.18 111.046 169.864 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . 0.428 ' HA ' ' CG ' ' A' ' 58' ' ' PRO . 3.9 m 174.64 -67.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.753 . . . . 5.5 109.986 -160.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 33.0 ttt-85 -72.33 -70.8 0.32 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 9.85 110.289 -166.053 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.2 p-10 -105.55 47.34 0.88 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 4.19 109.318 -163.299 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . 0.465 ' O ' ' CB ' ' A' ' 151' ' ' LYS . . . 55.58 84.53 0.03 OUTLIER Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.466 1.104 . . . . 2.52 111.012 -178.239 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . 0.465 ' CB ' ' O ' ' A' ' 150' ' ' GLY . 6.4 pttt 85.83 158.82 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.558 0.799 . . . . 3.75 109.289 178.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 11.3 t -77.11 -172.17 2.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 3.37 110.371 -173.603 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 22.9 m -134.56 62.16 1.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 5.29 109.988 179.238 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -159.29 -151.56 0.27 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.461 1.101 . . . . 4.07 109.305 -177.003 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 97.3 mttt -123.3 85.35 2.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 4.8 109.326 -176.384 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 19.8 mt -95.74 98.19 7.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.158 . . . . 1.77 109.282 169.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 6.4 p -119.16 154.63 32.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 1.76 110.435 -172.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 96.7 mt -86.57 112.92 23.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.137 . . . . 1.3 109.291 177.926 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -64.04 -59.31 4.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 1.2 109.322 -179.419 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 26.0 m-20 -156.09 169.5 24.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 3.57 109.288 -177.223 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 5.6 p -129.59 161.87 29.54 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 2.7 108.278 179.751 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -137.81 171.92 23.07 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.495 1.122 . . . . 1.66 111.005 -179.062 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -147.28 115.14 6.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 3.27 110.355 -179.185 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 3.6 mt -87.63 73.26 9.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.63 109.299 -177.478 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.16 . . . . 5.45 110.193 -179.412 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 66.1 m-20 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.219 -0.66 . . . . 2.76 109.219 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 164.05 34.15 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.436 1.756 . . . . 1.73 111.029 -178.482 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 28.3 m -122.1 139.07 54.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.584 1.177 . . . . 1.26 110.461 -179.45 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 6.3 m -128.96 164.96 29.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.45 109.291 -178.077 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 26.1 p90 -118.0 156.03 29.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.09 . . . . 2.83 110.999 176.304 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.494 ' CE2' HD11 ' A' ' 10' ' ' ILE . 14.2 t80 -145.81 105.57 3.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 4.2 110.946 -172.62 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.409 ' C ' HD12 ' A' ' 10' ' ' ILE . 7.5 t0 -96.44 129.35 43.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 2.11 109.297 -170.457 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.494 HD11 ' CE2' ' A' ' 8' ' ' PHE . 1.7 mp -108.2 138.87 32.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 1.44 109.268 178.594 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -120.66 125.57 48.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.95 109.334 177.811 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.517 HG22 ' CD1' ' A' ' 156' ' ' ILE . 42.3 t -108.41 99.02 7.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.605 1.191 . . . . 0.94 109.314 177.358 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 88.5 m-20 50.94 83.03 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 2.58 109.286 179.162 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.45 43.99 10.82 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.554 1.158 . . . . 1.28 111.027 174.863 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -154.98 119.69 2.56 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.562 0.801 . . . . 3.52 110.288 177.712 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.92 114.03 3.93 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.433 1.754 . . . . 0.9 111.009 178.622 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 26.9 tp -75.78 -43.82 44.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 2.27 109.349 -178.202 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 151.44 -176.3 29.94 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.51 1.131 . . . . 0.83 110.968 -178.802 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -112.15 132.1 55.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 0.772 . . . . 4.91 110.364 -177.76 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 54.3 t -84.99 -60.88 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.418 1.074 . . . . 2.94 109.23 -176.567 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 74.15 137.58 0.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 2.16 109.997 178.106 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 52.6 m-85 -133.61 163.08 30.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.569 1.168 . . . . 1.99 110.96 -178.38 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -112.72 130.28 56.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 2.3 110.288 172.015 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 33.2 mt -102.32 110.93 23.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 2.49 109.292 -174.88 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -77.19 77.5 3.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 2.39 111.026 -179.428 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.85 -19.7 57.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.89 109.351 -179.388 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.0 t70 -54.69 -42.44 71.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 2.57 109.289 -179.883 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 44.4 mttm -101.21 -38.12 8.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 3.04 109.271 -171.016 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.3 m -138.4 84.96 18.65 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.88 109.285 -177.024 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -28.71 8.95 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.453 1.764 . . . . 2.46 110.985 -176.812 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 60.1 mttp -63.93 -58.88 5.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 1.125 . . . . 4.31 109.358 -177.711 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -62.43 -38.77 91.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.586 1.179 . . . . 1.12 110.444 -178.59 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.26 -42.62 96.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 1.147 . . . . 0.77 109.251 -177.758 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 17.8 tt0 -62.62 -42.99 99.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 2.86 110.265 -176.522 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 55.3 t30 -51.02 -46.61 61.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 2.87 109.28 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 8.8 t80 -72.48 -39.45 67.7 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.142 . . . . 3.64 110.938 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.7 ttp180 -54.91 -45.07 74.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 6.39 110.32 179.416 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.76 -33.06 75.08 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.487 1.117 . . . . 0.9 109.272 -174.677 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 66.3 mt -75.18 -4.85 41.21 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.526 1.141 . . . . 1.56 109.361 -176.408 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 5.6 t -105.12 -43.56 5.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.452 1.095 . . . . 2.75 109.991 172.107 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.657 HG23 ' O ' ' A' ' 41' ' ' THR . 9.8 t -138.73 86.1 2.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 4.58 110.356 176.642 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . 0.571 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -146.99 86.92 0.16 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 3.46 110.974 -175.607 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 48.5 mm-40 -59.13 -23.51 62.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 0.808 . . . . 6.81 110.317 166.65 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.15 -25.19 17.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 4.01 109.301 179.533 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . 0.668 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -122.23 15.54 8.75 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 5.31 111.028 -170.65 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.668 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 28.2 p90 44.11 -174.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 2.95 110.941 -179.688 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -114.71 167.24 12.27 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.445 1.091 . . . . 2.6 111.001 -176.118 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . 0.505 ' O ' ' C ' ' A' ' 49' ' ' LYS . 0.9 OUTLIER -62.75 -67.6 0.41 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 0.751 . . . . 7.61 110.998 -178.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . 0.505 ' C ' ' O ' ' A' ' 48' ' ' TYR . 40.4 mttm 28.34 47.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 2.81 109.302 -172.354 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.47 ' O ' ' C ' ' A' ' 51' ' ' SER . . . -74.06 71.98 1.4 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.464 1.102 . . . . 4.21 110.998 178.828 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . 0.47 ' C ' ' O ' ' A' ' 50' ' ' GLY . 50.0 m -33.57 126.43 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 0.778 . . . . 5.13 109.99 179.385 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 79.43 -168.06 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 4.35 108.321 174.445 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 11.6 p90 -150.82 163.23 39.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 7.43 111.002 -173.399 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 89.7 m-70 -63.48 -85.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.614 1.197 . . . . 3.12 109.669 177.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -166.47 135.62 3.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 4.04 110.241 178.038 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 38.8 mt -101.25 135.26 38.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 1.16 109.272 -175.747 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.416 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 66.9 mt -127.33 128.23 24.09 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.95 109.242 174.283 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . 0.416 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -74.99 127.15 10.46 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.448 1.762 . . . . 1.02 111.007 -177.36 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 77.26 44.41 13.55 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.552 1.158 . . . . 0.85 110.975 178.396 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.476 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 3.5 t80 -155.48 -66.79 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.587 0.816 . . . . 1.98 110.992 173.45 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.476 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -174.69 164.03 3.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 1.38 111.076 -176.418 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 86.0 m -131.91 171.09 13.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 2.4 108.325 172.034 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 1.6 pm0 -161.98 172.88 15.25 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.111 . . . . 5.93 110.328 177.598 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -81.08 -128.26 0.87 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.495 1.122 . . . . 3.59 111.004 177.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -152.67 -168.86 17.27 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.988 -0.845 . . . . 3.06 110.988 -174.07 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.413 0.713 . . . . 5.53 109.309 177.574 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 7.9 p . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.01 -0.367 . . . . 2.44 110.01 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 3.9 pt -68.1 -22.83 28.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 2.57 109.285 179.353 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 74.4 m-85 -89.56 -8.48 52.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.528 1.143 . . . . 2.98 110.979 -177.574 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 139.17 -178.42 19.53 Favored Glycine 0 CA--C 1.528 0.88 0 O-C-N 124.486 1.116 . . . . 2.86 111.044 179.235 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 30.3 tt0 -54.29 -34.78 61.63 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.417 0.716 . . . . 3.39 110.356 177.417 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 27.2 mttp -144.27 162.8 35.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 4.02 109.339 177.716 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 17.4 p90 -162.97 158.17 21.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.145 . . . . 2.17 111.059 169.931 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.2 pm0 -60.29 164.97 3.83 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 3.35 110.263 -169.239 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -94.27 148.42 22.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 3.29 109.313 177.529 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 4.6 mp0 -72.4 -73.99 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 4.27 110.329 -174.229 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 15.8 p30 -168.61 177.88 4.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.158 . . . . 2.22 109.324 -175.466 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 69.4 m-85 -118.37 41.15 3.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 2.09 111.046 177.699 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 77.7 mt -60.93 -44.65 98.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.128 . . . . 0.85 109.273 178.659 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mp -81.13 165.97 21.1 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.503 1.127 . . . . 2.23 109.284 178.933 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 24.4 pttm -143.35 -179.94 6.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 4.82 109.21 -177.042 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 9.2 m80 -97.14 96.0 8.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 2.11 109.612 179.083 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 18.3 p -74.78 -41.29 60.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.88 110.408 -177.887 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 171.47 -140.55 5.93 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.476 1.11 . . . . 0.51 111.068 -179.508 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 153.12 41.53 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.469 1.773 . . . . 0.68 111.035 -178.668 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 83.45 29.72 32.24 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.511 1.132 . . . . 0.74 111.021 176.669 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.6 mm -117.27 133.15 64.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 0.763 . . . . 0.78 109.285 -177.041 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 6.2 tt -97.6 102.23 13.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 2.11 109.26 -179.75 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 12.8 t -104.43 174.39 5.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 1.8 110.027 -173.791 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 5.7 tpt -126.45 140.0 52.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.155 . . . . 2.2 111.037 -174.088 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . 0.438 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -95.69 -96.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 2.73 109.306 -172.572 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . 0.438 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 8.0 m-20 78.66 120.55 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.413 1.07 . . . . 4.4 109.289 177.753 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -78.78 59.86 2.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 1.52 109.34 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 117.54 -178.54 17.04 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.444 1.09 . . . . 1.24 110.99 -178.833 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 136.25 20.05 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.445 1.761 . . . . 1.48 110.994 179.401 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 63.1 40.24 9.22 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.567 1.167 . . . . 3.06 109.294 171.66 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 9.5 p -118.54 1.35 11.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 2.96 110.443 170.415 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . 0.446 ' OD1' ' C ' ' A' ' 108' ' ' ASN . 13.8 t-20 -58.18 115.41 2.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.142 . . . . 4.52 109.329 179.71 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -121.75 -61.67 0.22 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.49 1.119 . . . . 2.57 110.968 175.009 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 3.7 m -167.26 77.82 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 0.783 . . . . 3.21 109.975 175.656 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 5.4 pm0 -154.35 98.71 2.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 5.27 110.307 -176.678 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -123.92 150.16 45.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 4.18 110.998 -178.02 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 29.8 m-85 -130.55 133.2 46.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 5.08 111.019 -174.619 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 3.9 mt -94.87 131.26 42.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 1.07 109.31 -179.116 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 64.7 m -94.16 136.62 34.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 1.36 108.314 -175.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 36.0 p -111.68 20.39 17.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 2.39 110.48 176.814 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.75 170.28 3.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.67 109.27 -172.13 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 31.3 tttp -80.0 85.56 5.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 3.89 109.309 -176.647 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 72.9 p -93.44 85.34 4.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 1.09 110.381 175.73 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -103.74 14.77 30.29 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.449 1.093 . . . . 2.75 110.293 -170.189 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 17.1 p90 -100.46 1.77 41.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 1.07 107.994 173.238 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 20.2 mt -111.13 -7.55 14.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 1.4 109.287 175.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 37.7 t70 -51.83 -61.41 2.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.424 1.078 . . . . 2.3 109.317 -163.17 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -77.83 -8.38 87.28 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.46 1.1 . . . . 1.99 111.03 -170.649 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.3 mmmm -101.29 -8.52 22.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 5.44 109.357 -176.323 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -125.09 170.69 10.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 2.08 109.593 -175.37 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 2.2 t -125.67 137.76 56.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 1.08 109.337 179.762 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 3.2 t -115.88 134.16 60.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.8 109.278 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 21.0 p90 -153.75 28.82 0.48 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 3.44 110.982 -173.903 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 176.21 174.83 43.06 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.546 1.154 . . . . 0.69 111.042 178.562 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 10.4 pttp -153.2 170.91 19.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 0.734 . . . . 3.32 109.352 179.744 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 70.6 t -79.23 143.91 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 1.31 109.322 176.202 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 19.5 ttpt -87.85 -76.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 5.59 109.304 -178.552 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 51.7 mt-10 -148.84 55.76 1.01 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 2.97 110.276 -176.881 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -144.05 26.53 2.04 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.442 1.089 . . . . 0.92 110.978 -176.768 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 88.7 mmm -59.92 -39.52 85.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 0.756 . . . . 1.92 111.021 178.856 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -63.84 -37.17 86.39 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.541 1.151 . . . . 3.05 109.29 -179.258 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 32.6 mm -70.92 -40.76 76.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.13 . . . . 1.14 109.32 -177.03 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 42.6 t -66.82 -46.38 85.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.88 109.275 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -67.4 -39.73 85.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 3.57 110.23 -176.098 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.53 -35.26 72.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.457 1.098 . . . . 1.38 109.249 178.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 16.8 ttp -61.79 -26.33 68.03 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.415 1.072 . . . . 1.71 110.987 -176.838 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 76.2 mt-10 -69.0 -21.1 64.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 2.74 110.267 -176.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 7.5 ptm180 -65.11 -22.82 67.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 7.16 110.302 -177.121 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 41.0 m-85 -86.34 -25.75 25.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 3.37 111.021 179.269 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -65.48 168.78 30.32 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.454 1.096 . . . . 2.05 111.009 176.206 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 11.3 m -153.98 -77.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 0.77 . . . . 3.49 109.995 -177.241 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 54.8 ttm-85 -167.46 -44.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 6.91 110.249 -170.668 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 9.7 p30 -65.21 -14.02 59.65 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.503 1.127 . . . . 3.19 109.287 -179.198 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 99.89 -36.56 4.03 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.498 1.123 . . . . 2.75 110.989 171.11 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . 0.419 ' O ' ' C ' ' A' ' 152' ' ' THR . 5.5 tppt? -102.38 51.93 0.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.564 0.803 . . . . 4.71 109.356 -173.633 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . 0.419 ' C ' ' O ' ' A' ' 151' ' ' LYS . 48.1 p 38.17 -149.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 3.07 110.408 177.372 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 93.6 p -133.52 17.58 3.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 3.58 110.065 169.673 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 88.8 mttt -139.37 -119.41 0.13 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 4.62 109.218 -178.406 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 21.9 tttp -157.43 137.17 12.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 4.92 109.322 179.074 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . 0.517 ' CD1' HG22 ' A' ' 12' ' ' VAL . 19.4 mm -124.98 96.68 3.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.578 1.174 . . . . 1.7 109.308 179.281 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 55.5 p -109.01 142.13 40.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 1.68 110.437 -171.489 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 77.6 mt -73.22 115.95 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 2.04 109.304 170.163 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -75.91 -62.3 1.64 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 1.43 109.294 179.334 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 21.4 m-20 -158.3 164.91 35.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.133 . . . . 3.55 109.31 -176.71 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.9 p -150.03 152.22 34.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 2.0 108.248 177.806 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -174.2 169.2 42.18 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.53 1.144 . . . . 1.53 110.989 -179.355 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 32.5 tt0 -91.68 143.65 26.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 0.758 . . . . 3.01 110.253 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 20.7 mt -86.46 63.29 7.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.105 . . . . 2.89 109.226 178.214 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.102 . . . . 6.9 110.311 -179.087 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.284 -0.636 . . . . 3.68 109.284 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 142.88 28.68 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.553 1.818 . . . . 1.76 111.071 -178.635 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 91.0 m -84.07 156.45 22.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 1.47 110.391 -174.422 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 10.4 m -126.9 131.62 70.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 1.37 109.309 168.81 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 24.0 p90 -90.5 143.73 26.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.102 . . . . 2.76 110.965 -174.011 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -138.53 112.39 8.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 3.1 110.975 179.875 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.447 ' HB3' ' HB3' ' A' ' 159' ' ' ALA . 9.9 t0 -95.81 127.6 41.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 2.35 109.338 -175.247 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.7 mp -102.48 135.79 37.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 1.4 109.334 -177.733 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -128.15 122.36 31.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 1.3 109.335 175.095 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.422 HG23 HD23 ' A' ' 17' ' ' LEU . 52.1 t -107.42 102.41 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 1.34 109.256 -179.033 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 46.24 83.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 2.86 109.238 -176.041 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.54 46.24 8.7 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.446 1.091 . . . . 2.11 111.036 174.818 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -153.73 104.13 2.51 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.531 0.783 . . . . 4.18 110.298 177.15 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 114.84 4.12 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.469 1.773 . . . . 1.4 110.992 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.422 HD23 HG23 ' A' ' 12' ' ' VAL . 4.5 mm? -74.22 -44.85 51.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 2.1 109.25 178.804 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 151.08 -168.14 30.7 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.518 1.136 . . . . 1.18 111.024 -177.32 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtt-85 -112.24 126.33 55.12 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.485 0.756 . . . . 4.63 110.299 -176.377 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 75.8 t -84.2 -66.06 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 3.01 109.247 -176.875 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.1 m 79.49 133.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.137 . . . . 2.11 110.003 171.723 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -122.32 133.47 54.67 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.48 1.113 . . . . 2.74 111.023 179.203 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -61.96 -19.33 62.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 3.64 110.309 -175.403 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.6 mp 42.64 91.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 2.81 109.309 -170.409 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -71.57 73.39 0.76 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.098 . . . . 2.3 111.034 176.821 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.38 -20.13 59.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 1.3 109.261 -179.516 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 15.3 t0 -59.97 -36.01 76.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 2.76 109.251 -179.471 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.7 mptt -89.21 -44.93 9.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 3.94 109.326 -176.003 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.7 m -137.11 83.83 26.43 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 1.1 109.264 -176.639 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -31.71 5.99 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.549 1.815 . . . . 2.36 111.03 -177.721 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.01 -38.22 82.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 4.87 109.272 -175.46 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 22.6 m -75.6 -41.38 54.62 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 1.11 110.322 179.423 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.16 -31.07 72.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 1.14 109.271 179.794 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 42.3 tt0 -44.82 -55.51 5.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 4.2 110.265 -177.724 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 -52.03 -63.59 1.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 2.96 109.314 -177.749 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . 0.505 ' CD2' ' CE2' ' A' ' 129' ' ' PHE . 70.7 m-85 -61.16 -28.94 69.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 5.84 111.005 -172.323 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 24.0 tpp180 -64.41 -46.78 81.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.091 . . . . 5.33 110.267 176.144 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -63.88 -38.09 89.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 1.23 109.3 177.869 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 78.5 mt -66.17 -37.6 86.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.435 1.085 . . . . 1.59 109.336 -177.754 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 38.0 t -58.79 -58.19 9.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 2.42 109.997 -175.167 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.3 m -79.42 -26.19 41.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 2.56 110.386 -178.892 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . 0.527 ' O ' ' C ' ' A' ' 43' ' ' GLU . . . 109.08 -62.87 0.28 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.464 1.103 . . . . 2.87 111.001 -172.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . 0.527 ' C ' ' O ' ' A' ' 42' ' ' GLY . 35.2 mt-10 29.52 66.44 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 0.748 . . . . 7.46 110.317 178.64 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.499 ' HB3' ' O ' ' A' ' 43' ' ' GLU . 8.5 ttpt 77.94 -41.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 4.0 109.276 171.915 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . 0.629 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -93.07 37.88 3.29 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.502 1.126 . . . . 4.87 111.014 -167.239 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.629 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 36.3 p90 45.85 -170.18 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 0.768 . . . . 2.83 111.057 173.82 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -166.6 176.47 41.73 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.541 1.15 . . . . 2.63 110.993 -178.704 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 14.4 m-30 -94.91 68.39 3.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 0.756 . . . . 7.34 110.999 -177.579 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . 0.407 ' NZ ' ' O ' ' A' ' 159' ' ' ALA . 25.3 tptt -116.29 98.77 6.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 3.64 109.283 177.354 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 133.19 -16.49 4.66 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.497 1.123 . . . . 3.26 110.999 -179.139 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.2 p -62.37 166.49 5.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 0.766 . . . . 4.05 109.985 179.406 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . 0.662 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 7.5 p -142.18 92.86 2.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 4.36 108.323 -177.842 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.662 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 32.2 p90 47.02 -177.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 7.85 111.065 175.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 21.1 t-160 -160.78 -58.65 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 3.01 109.661 -173.428 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -155.2 133.62 11.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 4.9 110.296 175.105 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 12.1 mt -138.66 123.53 22.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.42 1.075 . . . . 0.85 109.323 -177.761 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.419 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 85.8 mt -127.85 131.43 23.8 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.49 1.119 . . . . 0.99 109.325 174.896 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.0 123.44 7.89 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.487 1.782 . . . . 0.91 111.004 -178.849 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 78.23 43.31 13.47 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.521 1.138 . . . . 0.69 111.02 174.671 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 5.0 t80 -163.07 -69.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 0.75 . . . . 1.9 111.007 176.807 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.454 ' C ' ' SD ' ' A' ' 61' ' ' MET . 4.5 tmm? -156.7 143.82 18.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.1 . . . . 1.63 111.034 -167.638 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 48.4 t -118.78 101.45 8.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 2.33 108.289 173.549 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 48.1 tp60 -87.03 100.04 12.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.122 . . . . 4.92 110.341 178.572 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -105.06 -20.67 9.57 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.497 1.123 . . . . 3.1 111.049 -175.358 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -55.59 139.73 41.79 Favored Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.068 -0.813 . . . . 3.12 111.068 179.115 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 6.66 109.321 -173.658 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 11.2 p . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.027 -0.36 . . . . 2.89 110.027 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 7.5 pt -81.42 -16.75 12.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.408 1.068 . . . . 1.94 109.352 -175.194 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 27.9 m-85 -89.64 -9.04 51.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.41 1.069 . . . . 3.22 111.039 -177.903 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 152.48 -67.01 0.33 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.521 1.138 . . . . 3.0 110.989 177.269 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 20.8 tt0 -156.24 -45.74 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.749 . . . . 3.8 110.365 -179.16 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.408 ' HA ' ' O ' ' A' ' 108' ' ' ASN . 1.8 mppt? -135.89 173.82 11.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 3.58 109.308 173.173 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . 0.536 ' CD2' ' O ' ' A' ' 84' ' ' GLU . 13.4 p90 -170.56 156.67 5.49 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.528 1.142 . . . . 2.4 110.946 174.47 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.536 ' O ' ' CD2' ' A' ' 83' ' ' PHE . 47.0 mt-10 -64.58 162.2 16.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 4.14 110.3 -173.52 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . 0.419 ' CG ' ' N ' ' A' ' 86' ' ' GLU . 3.0 t70 -96.79 -90.16 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 5.72 109.239 -179.818 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.419 ' N ' ' CG ' ' A' ' 85' ' ' ASP . 1.8 mt-10 174.53 -67.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 4.4 110.339 -173.561 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -179.11 163.88 1.36 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 2.95 109.387 -176.5 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 43.5 m-85 -99.98 47.07 0.95 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 1.89 111.001 177.064 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 48.0 mt -61.92 -31.56 51.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 1.0 109.33 178.036 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.401 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.9 mm? -76.99 171.28 15.05 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.576 1.173 . . . . 2.65 109.384 -178.804 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 14.6 mtpp -140.63 179.09 6.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.163 . . . . 3.08 109.263 178.928 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . 0.57 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 9.9 m170 -113.24 93.74 4.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 2.22 109.55 179.666 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.7 p -68.99 -42.73 76.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.9 110.444 -177.069 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 170.08 -137.43 4.47 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.489 1.118 . . . . 0.56 110.963 -179.196 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 152.59 40.7 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.443 1.76 . . . . 0.62 110.962 -179.236 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 88.54 15.64 59.78 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.507 1.129 . . . . 1.13 111.069 178.129 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 8.1 mm -104.86 120.41 55.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 0.86 109.234 -178.393 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 8.6 tt -89.29 103.0 15.66 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.425 1.078 . . . . 2.12 109.271 179.651 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 18.7 t -111.21 159.41 17.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 1.83 110.012 -176.485 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 25.4 mtp -98.09 154.31 17.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 1.62 110.968 -178.874 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . 0.426 ' O ' ' HB2' ' A' ' 102' ' ' ASN . . . -85.13 -91.25 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 2.94 109.297 -177.613 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . 0.426 ' HB2' ' O ' ' A' ' 101' ' ' ALA . 3.5 m-20 77.96 114.13 0.07 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 4.11 109.36 170.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -80.51 56.8 2.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 1.46 109.33 -178.222 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 117.68 -176.14 16.03 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.484 1.115 . . . . 1.54 111.041 -177.186 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 128.68 11.69 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.454 1.765 . . . . 2.39 111.03 -178.772 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 22.4 m-20 63.33 41.14 7.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 3.92 109.299 175.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . 0.416 ' O ' ' C ' ' A' ' 108' ' ' ASN . 10.0 p -119.98 13.6 12.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 2.89 110.414 173.037 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . 0.581 ' C ' ' ND2' ' A' ' 108' ' ' ASN . 0.2 OUTLIER -35.78 128.14 0.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 5.21 109.31 172.491 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -125.81 20.42 6.42 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.453 1.096 . . . . 3.25 111.024 173.815 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 2.3 m 66.48 35.72 5.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 0.778 . . . . 3.22 109.916 178.576 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 22.5 tt0 -118.56 107.29 13.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 5.48 110.34 175.842 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 46.7 p90 -111.46 162.65 14.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.552 1.157 . . . . 2.74 110.952 -179.538 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 43.7 p90 -139.69 142.15 36.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 5.22 111.03 178.067 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 22.5 mt -85.98 107.69 16.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 1.2 109.28 -179.505 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -71.64 118.77 14.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 1.95 108.24 179.49 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -103.47 25.43 9.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.41 110.409 -178.311 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -171.01 172.0 5.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.65 109.299 178.858 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 52.8 tttp -81.19 120.31 24.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 4.19 109.264 179.662 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 67.7 p -127.16 90.25 3.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 1.1 110.417 179.3 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -77.39 -13.66 59.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 3.59 110.317 -173.775 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 10.2 p90 -85.89 -9.74 56.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.84 108.035 -176.874 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.7 mt -102.9 -17.91 15.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.437 1.086 . . . . 0.83 109.345 175.726 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . 0.57 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 13.1 t70 -57.84 -59.1 5.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 2.14 109.351 -171.617 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -87.27 59.34 4.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.469 1.106 . . . . 2.35 111.004 -174.495 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -172.7 -50.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 0.78 . . . . 4.62 109.2 -176.822 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 56.8 m-70 -94.7 163.71 13.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 2.4 109.579 -169.801 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 40.6 t -99.66 152.88 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.89 109.296 -177.489 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 16.0 t -134.47 120.79 34.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.604 1.19 . . . . 0.88 109.285 174.087 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.505 ' CE2' ' CD2' ' A' ' 36' ' ' PHE . 20.0 p90 -129.87 2.4 4.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 3.73 110.992 -177.019 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -144.48 157.36 27.18 Favored Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.505 1.128 . . . . 1.43 111.038 -172.482 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 16.2 tttm -148.07 138.33 22.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 0.795 . . . . 2.84 109.269 177.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 78.3 t -79.78 125.63 38.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 1.06 109.267 179.019 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 8.1 ptmt -97.87 -31.68 12.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 4.74 109.327 -178.443 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 32.7 mt-10 -149.54 167.59 25.87 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.438 1.087 . . . . 2.99 110.235 -177.904 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . 0.401 ' HA2' HD13 ' A' ' 138' ' ' ILE . . . 78.21 27.13 58.48 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.529 1.143 . . . . 1.12 111.013 171.356 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.26 -34.77 77.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 0.803 . . . . 1.4 111.058 175.151 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . 0.466 ' OD1' HD12 ' A' ' 138' ' ' ILE . 10.4 p30 -84.32 -22.12 30.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 2.85 109.252 -179.1 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . 0.466 HD12 ' OD1' ' A' ' 137' ' ' ASN . 1.1 mp -69.26 -41.16 81.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 1.36 109.339 173.875 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 18.7 t -62.13 -47.94 90.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.14 . . . . 1.41 109.304 175.269 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -56.42 -42.91 78.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 4.78 110.301 -179.433 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.48 -35.5 68.03 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.45 1.094 . . . . 1.51 109.305 -178.095 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 35.8 ttp -84.48 -26.35 28.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 2.49 111.002 179.334 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -74.86 -29.48 61.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 2.73 110.283 -176.509 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -74.62 -6.4 48.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 8.1 110.279 -174.731 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 27.5 m-85 -101.42 6.62 42.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 3.15 111.035 177.358 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . 0.438 ' O ' ' CB ' ' A' ' 147' ' ' SER . . . -104.86 160.35 15.42 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.567 1.167 . . . . 1.94 111.036 171.605 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . 0.438 ' CB ' ' O ' ' A' ' 146' ' ' GLY . 1.0 OUTLIER 160.01 178.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 0.804 . . . . 3.57 110.0 -171.803 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 60.2 ttp180 63.98 -85.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.572 1.17 . . . . 11.53 110.341 169.152 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . 0.418 ' N ' ' O ' ' A' ' 147' ' ' SER . 24.1 p-10 -100.77 -3.17 30.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.45 1.094 . . . . 3.99 109.378 -171.302 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 80.26 24.41 59.28 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.52 1.137 . . . . 3.05 111.003 -179.654 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 17.9 mtpp -130.99 167.85 18.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.548 0.793 . . . . 5.41 109.277 177.174 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -60.09 142.89 53.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.412 1.07 . . . . 3.6 110.409 -176.278 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 15.7 m -90.94 -5.7 55.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 4.08 110.032 174.319 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 17.6 ptmt -142.98 -152.86 0.43 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 5.04 109.308 179.152 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 60.4 mttm -111.24 108.81 18.57 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.404 1.065 . . . . 4.92 109.295 -171.066 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . 0.424 HD12 ' N ' ' A' ' 156' ' ' ILE . 1.7 mp -100.32 135.97 33.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 2.05 109.294 176.469 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 42.2 p -134.56 141.48 46.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 2.57 110.421 179.725 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 40.1 mt -86.09 117.36 30.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.579 1.174 . . . . 1.6 109.344 176.561 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . 0.447 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . . . -69.56 -51.61 33.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 1.6 109.305 -174.697 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 -175.94 156.68 1.8 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 3.82 109.27 179.193 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 19.2 m -140.32 163.04 33.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 2.41 108.345 176.425 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 173.13 -174.66 45.99 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.468 1.105 . . . . 1.27 110.974 177.424 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.0 tm0? -99.16 139.57 34.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 0.717 . . . . 3.98 110.263 -174.271 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 78.6 mt -93.42 107.64 19.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 1.41 109.328 174.937 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 12.4 pt-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 7.0 110.296 177.96 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 60.1 m-80 . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.281 -0.637 . . . . 2.89 109.281 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 167.53 26.84 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.481 1.779 . . . . 1.87 110.945 177.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 23.7 m -115.62 159.2 21.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 1.59 110.455 -172.121 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.5 m -137.25 173.28 13.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 1.42 109.317 174.519 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 7.1 p90 -166.53 154.46 10.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 2.51 111.024 179.465 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' ' CE1' ' A' ' 22' ' ' PHE . 47.4 p90 -160.99 160.04 30.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 3.92 111.024 173.343 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 19.5 t70 -96.88 146.33 25.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 2.55 109.311 -173.032 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.513 ' N ' HD12 ' A' ' 10' ' ' ILE . 4.0 mp -111.45 121.86 64.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 1.53 109.325 174.668 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -111.53 126.58 55.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.57 1.169 . . . . 1.02 109.293 -177.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 54.6 t -103.29 97.92 6.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 1.23 109.281 176.559 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 53.6 82.41 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 2.92 109.29 178.456 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.19 40.65 14.37 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.491 1.119 . . . . 1.78 110.97 174.233 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -153.65 122.52 3.14 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.557 0.798 . . . . 3.01 110.226 176.746 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.05 117.26 4.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.551 1.816 . . . . 1.19 110.977 179.217 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 39.2 tp -77.3 -40.78 43.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.128 . . . . 2.02 109.299 -177.897 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 158.85 175.92 30.31 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.405 1.066 . . . . 0.79 110.893 178.208 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.33 139.96 31.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 0.751 . . . . 5.08 110.401 -177.33 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 26.0 t -129.67 139.35 51.87 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.52 1.137 . . . . 2.08 109.302 175.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -117.2 153.94 31.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.414 1.071 . . . . 1.61 110.062 -179.182 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . 0.56 ' CE1' ' CE2' ' A' ' 8' ' ' PHE . 32.3 m-85 -142.11 162.18 36.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.472 1.107 . . . . 2.11 111.05 179.326 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 17.8 pt-20 -128.86 149.74 50.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 2.6 110.304 176.658 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -104.14 165.48 11.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 2.22 109.242 -176.225 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -115.3 70.43 0.74 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.417 1.073 . . . . 2.17 111.001 172.672 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.57 -22.1 61.78 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 1.01 109.341 -179.057 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.2 t70 -60.81 -40.92 94.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 2.45 109.303 -179.247 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 30.2 mttp -101.2 -43.01 6.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.513 1.133 . . . . 3.12 109.262 -172.144 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -136.26 83.31 32.89 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.453 1.096 . . . . 1.0 109.366 -175.453 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.01 -28.86 8.78 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.57 1.826 . . . . 2.3 111.016 179.214 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 8.9 ttmm -66.85 -50.13 63.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 3.94 109.269 -175.664 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.4 m -63.56 -37.09 85.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.29 110.364 179.397 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.19 -35.74 81.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.47 1.107 . . . . 0.94 109.307 178.634 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -59.4 -48.27 82.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 2.61 110.256 -179.244 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.3 t30 -81.79 54.77 2.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 3.36 109.328 -179.096 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -172.47 -48.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 3.27 110.934 -178.53 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 21.3 tpp85 -59.41 -41.55 89.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.595 1.184 . . . . 5.54 110.292 174.154 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.31 -36.71 78.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.91 109.305 -177.47 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 32.2 mt -81.06 -24.89 37.5 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.546 1.154 . . . . 1.24 109.239 -174.227 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 64.0 m -65.28 -53.32 45.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 2.65 110.022 -179.105 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 14.7 t -87.8 -16.58 33.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 2.57 110.416 177.37 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 43' ' ' GLU . . . 94.36 -60.13 1.89 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.494 1.121 . . . . 2.67 110.999 173.872 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 42' ' ' GLY . 1.8 pt-20 27.51 64.92 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 0.739 . . . . 7.44 110.234 -177.216 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt 170.23 -31.35 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 4.2 109.266 -178.061 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 129.32 -32.66 3.19 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.504 1.128 . . . . 5.24 111.002 177.484 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 36.7 p90 -117.96 -171.44 2.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 0.781 . . . . 2.83 111.024 -175.211 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.571 ' O ' ' N ' ' A' ' 49' ' ' LYS . . . 103.3 128.02 6.24 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.45 1.094 . . . . 2.71 111.027 179.405 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . 0.505 ' HB2' ' O ' ' A' ' 47' ' ' GLY . 7.2 m-85 62.97 -69.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.396 0.703 . . . . 6.96 111.029 174.43 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . 0.571 ' N ' ' O ' ' A' ' 47' ' ' GLY . 16.6 ttmm -64.85 81.48 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 2.79 109.294 -179.706 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.406 ' N ' ' O ' ' A' ' 48' ' ' TYR . . . 172.72 56.96 0.05 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.516 1.135 . . . . 2.72 110.973 179.782 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . 0.403 ' HA ' HG22 ' A' ' 157' ' ' THR . 2.5 m 72.67 164.31 0.28 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.568 0.805 . . . . 5.06 110.015 -176.838 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 46.3 t -167.29 76.43 0.16 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 6.94 108.282 -177.605 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 46.0 p90 -145.84 154.58 42.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.43 1.081 . . . . 8.48 111.013 173.026 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -168.86 -76.01 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 3.49 109.545 -177.871 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 61.7 mtt85 -148.36 130.31 15.28 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.578 1.174 . . . . 4.92 110.289 -178.713 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 15.3 mt -130.6 125.17 58.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.86 109.269 178.761 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 78.2 mt -129.27 129.23 23.29 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.95 109.347 178.163 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 124.59 8.76 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.47 1.774 . . . . 0.93 111.047 -178.145 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.78 48.92 8.25 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.435 1.085 . . . . 0.79 110.975 178.629 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.415 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.9 t80 -156.9 -65.5 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 0.768 . . . . 1.92 110.965 173.524 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.415 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.9 160.3 6.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 1.68 111.018 -178.463 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 35.5 m -120.75 157.41 29.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 2.22 108.343 171.669 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . 0.446 ' HG2' ' CE2' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -168.17 174.99 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.57 1.169 . . . . 5.31 110.3 -175.602 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 159.68 149.69 5.61 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.447 1.092 . . . . 2.52 111.008 176.661 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 158.99 54.66 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.022 -0.831 . . . . 2.22 111.022 178.181 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 11.7 p-10 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.481 0.753 . . . . 6.89 109.32 178.544 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 27.2 p . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.01 -0.367 . . . . 2.9 110.01 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 9.1 pt -87.36 -9.83 11.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.7 109.298 178.566 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 80.6 m-85 -93.33 -10.36 35.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.557 1.161 . . . . 2.5 111.01 175.871 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 156.39 -106.68 0.3 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.543 1.152 . . . . 2.74 111.003 -177.866 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 26.2 tt0 -114.16 -38.64 4.09 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.451 0.736 . . . . 3.23 110.22 171.084 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 8.0 mttp -127.54 -179.72 5.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.446 1.091 . . . . 4.69 109.327 175.115 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 13.3 p90 -161.66 160.82 29.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 2.33 111.038 170.893 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 10.1 mp0 -61.66 170.79 1.79 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 5.17 110.338 -170.386 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -101.47 159.55 15.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 2.64 109.272 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 12.2 mm-40 -93.98 -81.82 0.37 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 3.61 110.295 -176.797 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -176.44 165.78 2.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.96 109.333 -174.579 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 16.5 m-85 -107.45 42.46 1.32 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 1.08 . . . . 2.01 111.017 179.38 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.1 mt -59.56 -42.69 88.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.91 109.282 177.537 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -83.81 169.22 15.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 2.22 109.276 179.565 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 8.7 ttpt -135.28 -176.02 4.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 2.86 109.288 -176.219 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 13.6 m80 -102.48 91.72 4.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 2.05 109.596 175.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.0 p -68.09 -31.03 70.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.94 110.357 -175.062 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 156.7 -142.08 8.44 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.537 1.148 . . . . 0.66 111.016 -179.857 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 147.94 34.67 Favored 'Trans proline' 0 C--N 1.359 1.105 0 O-C-N 124.568 1.825 . . . . 0.64 111.002 179.397 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.77 33.34 11.32 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.524 1.14 . . . . 0.81 111.0 179.117 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.9 mm -122.94 134.25 66.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.532 0.784 . . . . 0.89 109.3 -177.324 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.8 tt -100.53 111.92 24.23 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.505 1.128 . . . . 2.01 109.297 -179.804 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 49.0 m -117.46 160.86 20.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.562 1.164 . . . . 2.24 109.96 -173.609 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 15.7 ttm -100.37 148.74 24.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 2.3 111.048 -178.905 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -121.19 140.48 51.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 1.68 109.224 177.671 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . 0.412 ' OD1' ' NZ ' ' A' ' 125' ' ' LYS . 6.4 p30 -154.14 147.24 24.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 2.67 109.298 179.721 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.46 25.51 7.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 1.25 109.249 -176.577 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 165.95 175.51 36.44 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.571 1.169 . . . . 1.14 111.015 178.395 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 135.56 19.21 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.439 1.757 . . . . 1.43 111.004 179.151 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.441 ' O ' ' CG ' ' A' ' 106' ' ' ASN . 0.1 OUTLIER 70.41 2.78 4.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 4.81 109.285 176.348 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 97.3 m -107.91 73.06 0.88 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 2.75 110.417 -173.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 5.4 m-20 -118.51 119.26 34.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.435 1.084 . . . . 3.51 109.305 -179.145 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -83.03 -78.55 1.06 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.508 1.13 . . . . 2.27 111.056 -177.85 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 42.0 p -172.47 -44.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 0.744 . . . . 2.79 110.016 -176.467 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -41.94 123.41 2.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 4.41 110.305 -179.894 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 28.4 p90 -114.78 158.47 21.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 2.86 110.966 -178.621 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.446 ' CE2' ' HG2' ' A' ' 63' ' ' GLN . 21.0 m-85 -128.41 122.6 31.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 5.03 110.91 -175.779 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 16.6 mt -92.63 127.91 44.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 1.1 109.285 177.695 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 62.4 m -88.24 134.83 33.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 1.45 108.245 -177.087 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 82.5 p -115.33 24.7 11.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 2.29 110.423 177.767 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.59 174.04 3.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.6 109.296 -173.413 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.4 ttpm? -86.54 82.25 7.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 3.84 109.34 -174.346 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 76.3 p -90.3 94.06 9.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.471 1.107 . . . . 0.83 110.466 176.911 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -93.3 -6.71 46.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 3.29 110.332 -170.299 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 20.5 p90 -94.88 10.03 36.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.77 108.028 -177.888 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 88.1 mt -116.23 7.49 14.08 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.511 1.132 . . . . 0.86 109.358 178.444 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -73.48 -58.77 3.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.552 1.158 . . . . 2.56 109.354 -178.681 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -83.5 60.93 4.82 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.425 1.078 . . . . 2.67 111.033 -175.166 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . 0.412 ' NZ ' ' OD1' ' A' ' 102' ' ' ASN . 27.7 tptp -171.83 -49.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 0.748 . . . . 6.06 109.274 -172.807 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 27.4 m80 -115.9 158.41 23.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 2.87 109.645 -164.083 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 45.0 t -99.49 144.9 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 1.08 109.278 -178.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 4.5 t -120.37 127.12 75.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.6 109.253 173.453 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 20.2 p90 -147.25 26.88 1.05 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 3.27 111.046 -170.83 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -178.67 166.55 36.4 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.5 1.125 . . . . 0.67 110.935 177.507 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -145.41 170.24 16.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 0.76 . . . . 3.85 109.256 176.318 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 44.1 t -87.04 143.12 11.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 1.12 109.251 -179.682 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 40.2 tttt -132.22 85.18 2.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.597 1.186 . . . . 4.03 109.295 -177.1 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 70.78 143.51 0.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 3.3 110.29 -178.421 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 101.07 6.62 51.51 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.474 1.109 . . . . 1.02 111.052 -177.379 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.94 -37.43 60.98 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.448 0.734 . . . . 1.77 111.032 179.8 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 22.0 m-20 -60.81 -36.46 79.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 3.38 109.303 -175.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . 0.424 ' N ' HD12 ' A' ' 138' ' ' ILE . 1.9 mp -72.49 -37.76 58.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 1.12 109.293 -177.814 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 69.4 t -66.4 -41.48 88.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 1.07 109.292 179.625 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -71.03 -37.74 72.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 3.25 110.33 -178.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -59.35 -33.04 70.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.88 109.266 178.892 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 6.3 ttp -56.1 -31.44 63.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 2.06 111.027 -178.771 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 89.1 mt-10 -67.15 -31.17 71.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 2.64 110.304 -179.179 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 8.6 tmm_? -63.43 -38.02 89.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 8.01 110.292 -177.779 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 71.7 m-85 -75.59 -22.9 56.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 3.04 111.011 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -85.1 -166.63 42.08 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.542 1.151 . . . . 1.62 110.997 176.025 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 1.4 m -170.9 171.92 5.78 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.559 0.8 . . . . 3.23 110.023 -178.582 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 19.9 tpp180 -76.7 -13.45 60.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 9.38 110.341 -174.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -71.81 -23.52 61.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 3.45 109.293 -170.055 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 126.76 71.75 0.18 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.531 1.144 . . . . 2.96 111.016 179.473 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 6.7 pttt 83.53 168.92 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 0.756 . . . . 3.8 109.311 169.476 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 17.6 p -63.74 155.48 30.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 2.44 110.43 -173.465 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 79.7 p -82.8 -7.07 59.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 3.78 109.968 169.437 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 37.6 mttp -109.27 -145.12 0.39 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 4.34 109.292 179.006 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 54.3 mttp -133.56 136.04 44.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 5.35 109.265 -178.762 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 9.6 mm -113.74 136.32 50.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 1.58 109.313 173.398 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . 0.403 HG22 ' HA ' ' A' ' 51' ' ' SER . 13.6 p -150.66 140.76 22.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 1.9 110.388 -176.798 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 53.4 mt -77.24 130.25 36.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 1.79 109.316 171.092 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -86.33 -54.93 4.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 1.0 109.327 -177.379 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 43.2 m-20 -141.24 160.48 40.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 2.77 109.346 -174.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.5 p -158.0 165.9 33.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 2.25 108.294 -176.278 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 179.55 -156.37 18.09 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.478 1.111 . . . . 1.33 110.996 177.396 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 -139.93 162.31 35.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 0.752 . . . . 3.23 110.227 -178.162 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 18.2 mt -128.74 169.67 14.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 2.13 109.306 177.433 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.2 pm0 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 7.71 110.287 178.415 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 28.7 m120 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.284 -0.635 . . . . 3.37 109.284 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 162.46 37.09 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.518 1.799 . . . . 1.49 111.041 176.721 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 99.1 m -129.92 152.41 49.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.97 110.424 -179.352 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -146.13 142.64 21.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.612 1.195 . . . . 2.23 109.316 178.506 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.1 p90 -113.47 150.25 33.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 2.4 110.941 -172.322 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -144.29 123.72 13.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.433 1.083 . . . . 3.19 110.983 177.018 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -100.03 126.5 46.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 2.24 109.276 -178.662 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.577 ' N ' HD12 ' A' ' 10' ' ' ILE . 2.0 mp -97.12 144.08 11.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.157 . . . . 1.11 109.269 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.1 110.66 16.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.89 109.304 174.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 58.1 t -99.43 98.93 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 1.45 109.331 -178.356 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 54.29 80.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 3.59 109.282 177.054 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.4 42.02 9.24 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.447 1.092 . . . . 1.76 110.951 175.79 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.7 tt0 -152.56 124.17 3.75 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 3.97 110.304 177.276 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 117.38 4.89 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.524 1.802 . . . . 1.19 111.028 178.568 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.31 -43.34 33.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 1.99 109.326 -179.431 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 130.01 -170.56 20.68 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.554 1.159 . . . . 1.02 111.033 -179.441 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 9.8 mpt_? -94.39 138.73 32.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 0.78 . . . . 4.71 110.262 -174.572 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 41.6 t -91.54 -54.65 7.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 3.36 109.258 178.808 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 77.49 119.45 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 1.74 110.023 173.738 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 55.2 m-85 -122.71 141.93 51.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 1.93 111.035 177.057 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -109.15 138.2 45.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 2.68 110.368 172.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 28.0 mt -106.82 154.45 21.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 2.07 109.33 -173.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 61.8 m-85 -107.65 57.32 0.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 2.13 110.973 176.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -58.21 -27.34 63.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.91 109.309 -178.339 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.1 t70 -52.9 -42.05 64.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 2.35 109.336 178.292 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.5 mttm -99.96 -31.24 11.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.404 1.065 . . . . 3.38 109.282 -170.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -137.94 84.06 22.15 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.97 109.313 -176.215 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 172.16 16.91 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.556 1.819 . . . . 2.85 111.044 168.456 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 5.7 ttpp 79.44 -60.9 0.33 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 4.38 109.331 179.702 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.7 m -65.37 -51.9 57.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 1.24 110.438 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -52.11 -45.53 64.93 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.82 109.327 177.788 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.2 tt0 -62.83 -44.62 95.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 2.68 110.326 -178.307 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 32.6 t-20 -51.68 -50.95 59.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 2.43 109.328 -177.042 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 69.7 t80 -69.5 -47.49 63.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 3.25 110.974 -175.807 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.1 ttt180 -62.41 -34.11 76.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 6.18 110.256 -175.163 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -69.71 -38.21 76.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.18 109.326 -175.031 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 15.9 mt -64.79 -34.8 79.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 1.5 109.291 -175.045 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 20.8 t -60.11 -28.02 67.51 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 2.7 110.009 178.834 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.3 t -122.99 39.33 3.98 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.386 1.054 . . . . 2.37 110.446 176.107 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -82.33 62.02 4.63 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.459 1.099 . . . . 2.91 111.009 -167.165 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 12.4 pt-20 -69.79 -9.9 56.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 6.54 110.301 165.899 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 43.5 mtpt -49.62 -40.62 39.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 3.7 109.233 177.397 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -179.98 -42.79 0.08 OUTLIER Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.456 1.097 . . . . 4.14 111.046 -175.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -140.72 157.89 44.77 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 0.73 . . . . 3.73 111.032 -175.46 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 175.98 174.03 42.16 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.555 1.159 . . . . 3.0 110.946 -178.164 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . 0.425 ' O ' ' C ' ' A' ' 49' ' ' LYS . 38.1 m-85 -76.9 -87.57 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 0.742 . . . . 6.76 110.932 179.316 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . 0.425 ' C ' ' O ' ' A' ' 48' ' ' TYR . 9.5 tptm 40.84 81.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.466 1.104 . . . . 5.09 109.308 170.745 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 93.95 31.36 8.18 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.459 1.099 . . . . 4.03 111.042 176.044 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 84.4 p -102.69 158.09 16.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 0.736 . . . . 4.24 110.039 179.142 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 14.2 p -77.62 -170.77 1.94 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 3.89 108.322 174.809 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -109.34 156.77 19.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.41 1.069 . . . . 7.39 111.016 -178.506 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 4.8 t-160 -72.2 -67.66 0.53 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.572 1.17 . . . . 3.24 109.569 -175.328 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.3 ptt-85 -172.28 149.81 2.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 5.28 110.256 175.712 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 31.9 mt -123.93 120.22 59.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 1.07 109.212 -175.072 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.431 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 75.0 mt -120.84 131.73 24.39 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 1.63 109.288 173.428 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.03 130.41 13.22 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.487 1.783 . . . . 1.61 111.039 -175.712 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.85 40.46 36.35 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.468 1.105 . . . . 1.49 110.909 175.507 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -150.6 -61.84 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.428 0.722 . . . . 2.79 111.016 176.746 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -170.9 176.93 3.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 2.01 111.04 176.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 42.4 m -133.18 66.33 1.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 2.18 108.331 176.181 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -66.28 141.39 58.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 5.69 110.294 178.105 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -142.72 30.22 2.07 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.517 1.136 . . . . 2.96 110.973 -178.555 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -114.35 93.64 0.65 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.973 -0.851 . . . . 3.28 110.973 -178.096 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.424 ' OD1' ' N ' ' A' ' 66' ' ' ASP . 3.0 p30 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 5.82 109.257 176.535 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 43.1 t . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.985 -0.376 . . . . 2.12 109.985 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 28.3 pt -72.99 -25.05 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 1.72 109.36 179.618 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 36.1 m-85 -90.7 -5.88 55.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.128 . . . . 2.37 111.009 -178.771 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 150.77 -110.48 0.47 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.463 1.102 . . . . 2.6 110.983 179.802 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -109.59 -30.44 7.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 0.769 . . . . 4.96 110.208 -179.78 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -165.73 170.37 14.11 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.132 . . . . 4.1 109.258 -176.929 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . 0.407 ' CZ ' ' OD1' ' A' ' 108' ' ' ASN . 39.4 p90 -156.46 -177.36 6.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 2.23 110.993 179.376 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 -60.62 175.95 0.42 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 4.12 110.281 -172.626 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 20.9 t70 -123.33 138.57 54.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 2.94 109.325 179.316 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.479 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 2.5 pm0 -68.33 -107.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.525 1.141 . . . . 4.88 110.333 -177.284 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . 0.479 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -152.2 168.03 26.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 2.81 109.259 -176.953 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 68.7 m-85 -101.29 45.03 0.98 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 2.11 111.009 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.4 mt -59.71 -44.95 94.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.94 109.324 176.058 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mp -85.26 165.59 17.21 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 2.48 109.324 -178.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 24.7 mtpp -131.94 179.06 6.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.12 . . . . 3.31 109.316 -173.244 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 10.1 m80 -100.7 74.78 1.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 2.14 109.558 175.608 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . 0.407 ' H ' HG23 ' A' ' 93' ' ' THR . 42.1 p -56.25 -35.48 67.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.99 110.434 -175.003 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 165.32 -139.99 6.13 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.57 110.987 -178.822 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 155.59 43.14 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.49 1.784 . . . . 0.78 111.074 -178.743 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 88.95 9.81 67.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.489 1.118 . . . . 1.19 110.992 175.093 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 mp -98.96 128.72 50.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 0.761 . . . . 1.39 109.333 -177.395 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 6.4 tt -94.95 97.44 9.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.46 1.1 . . . . 2.09 109.266 178.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 42.0 p -97.62 167.49 10.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 1.93 110.0 -172.537 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 48.6 mmm -121.34 110.64 16.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 2.06 110.99 -176.93 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -69.13 155.83 39.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.494 1.121 . . . . 1.56 109.314 -179.824 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 13.9 p30 -158.21 149.48 21.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.1 . . . . 3.77 109.325 176.855 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -109.27 21.35 17.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 1.6 109.302 -179.763 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 153.96 -170.06 32.55 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.466 1.104 . . . . 1.4 111.001 -177.811 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . 0.434 ' O ' ' C ' ' A' ' 106' ' ' ASN . 18.3 Cg_endo -75.02 153.87 41.97 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.512 1.796 . . . . 1.76 111.019 179.792 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.434 ' C ' ' O ' ' A' ' 105' ' ' PRO . 7.0 p30 37.01 49.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 4.22 109.326 -178.542 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 20.2 m -138.07 84.79 2.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 2.75 110.412 176.834 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . 0.407 ' OD1' ' CZ ' ' A' ' 83' ' ' PHE . 1.7 p30 -156.89 148.06 22.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 3.99 109.325 176.279 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -148.69 -128.78 1.75 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.491 1.119 . . . . 3.01 111.021 -174.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 69.7 m -73.03 -30.78 64.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.568 0.805 . . . . 2.99 109.992 -175.055 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.1 pm0 -49.62 137.74 15.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 5.37 110.283 -176.771 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 40.4 p90 -146.57 159.65 43.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 3.47 111.055 171.491 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 16.7 m-85 -138.54 109.1 6.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.578 1.174 . . . . 4.75 110.957 -174.24 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 16.0 mt -86.61 113.18 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 1.08 109.282 179.619 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 75.2 m -76.86 132.87 39.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 1.43 108.33 -176.881 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 8.4 p -106.38 13.56 28.46 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.479 1.112 . . . . 2.5 110.403 179.316 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.89 174.26 2.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.74 109.341 -172.097 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 11.4 ttmm -61.15 128.19 35.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 2.84 109.359 -178.318 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -132.36 59.4 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.97 110.451 177.247 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 18.6 pt-20 -79.26 -13.39 59.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 3.02 110.336 -170.644 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.8 p90 -86.23 -0.28 55.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.133 . . . . 0.84 107.978 178.038 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 27.6 mt -121.03 13.09 11.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.593 1.183 . . . . 0.92 109.271 176.104 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 25.2 t70 -69.92 -46.19 65.91 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.555 1.159 . . . . 2.01 109.301 -173.504 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -97.72 36.25 4.05 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.456 1.098 . . . . 1.96 111.02 -175.334 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 58.9 mttp -134.46 -49.16 0.78 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.781 . . . . 5.96 109.329 -178.242 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 7.1 m-70 -105.14 164.55 11.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.45 1.094 . . . . 1.9 109.644 -171.936 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 60.7 t -108.71 141.89 22.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.416 1.073 . . . . 1.16 109.291 -178.898 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 42.3 t -114.68 122.28 68.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.79 109.372 173.725 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 24.5 p90 -128.05 12.04 6.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 3.56 110.932 -177.505 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.81 165.88 37.87 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.556 1.16 . . . . 0.89 111.019 178.805 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 17.7 pttm -145.41 171.97 13.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 0.781 . . . . 3.12 109.272 177.49 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 95.3 t -80.37 133.51 29.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.83 109.329 178.814 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 7.3 ttpt -87.64 -61.12 1.79 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.472 1.107 . . . . 4.13 109.302 -179.429 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 11.4 tt0 -158.14 123.94 4.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 3.57 110.312 175.61 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 140.44 -1.77 2.17 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.515 1.134 . . . . 0.69 111.052 -165.327 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.34 -41.32 0.62 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 0.772 . . . . 1.51 111.026 169.895 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -67.26 -38.37 85.01 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.487 1.117 . . . . 3.65 109.327 -177.523 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 33.8 mm -63.78 -38.13 81.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 1.18 109.351 -178.449 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 78.7 t -66.88 -49.48 73.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.97 109.267 -179.484 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -63.1 -40.0 96.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.593 1.183 . . . . 3.53 110.286 -175.673 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.42 -33.0 69.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 1.06 109.277 -178.84 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 36.6 ttp -81.97 -30.2 31.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.552 1.158 . . . . 1.74 111.037 179.425 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 61.1 tt0 -57.45 -33.51 68.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 2.53 110.299 178.331 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 14.8 mtp85 -65.85 -22.14 66.52 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 4.94 110.305 -171.139 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 38.7 m-85 -86.62 -8.73 57.22 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.527 1.142 . . . . 3.0 110.973 -174.251 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -91.09 148.42 19.35 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.533 1.146 . . . . 1.95 110.967 175.889 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . 0.478 ' O ' ' N ' ' A' ' 149' ' ' ASN . 0.9 OUTLIER 172.51 178.73 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 0.779 . . . . 3.48 110.032 -176.463 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . 0.44 ' C ' ' O ' ' A' ' 147' ' ' SER . 0.0 OUTLIER 35.2 -95.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 11.97 110.273 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . 0.478 ' N ' ' O ' ' A' ' 147' ' ' SER . 8.0 p-10 -79.51 -17.77 53.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.113 . . . . 4.16 109.278 -158.665 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 98.27 -44.08 1.83 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.553 1.158 . . . . 2.66 110.987 178.199 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 24.0 tptt -82.15 59.55 4.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 0.749 . . . . 6.21 109.319 -176.515 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 4.6 p 45.4 -162.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 2.86 110.376 178.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 16.6 t -147.26 20.82 1.22 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.125 . . . . 4.37 110.033 173.45 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -146.05 -112.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 4.34 109.333 -177.68 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 17.5 ptmt -159.56 110.22 1.96 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.616 1.198 . . . . 5.32 109.305 179.237 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 3.5 mt -120.85 123.14 69.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 1.8 109.288 179.052 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 67.1 p -136.44 165.23 26.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.39 110.341 -178.59 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 84.0 mt -88.57 127.79 41.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.089 . . . . 1.33 109.333 175.883 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -78.24 -55.63 5.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 1.17 109.278 -178.385 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 21.1 m-20 -155.35 162.06 40.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.431 1.082 . . . . 2.73 109.309 -177.807 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.4 p -167.66 159.69 12.16 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.413 1.07 . . . . 1.63 108.281 178.901 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -170.32 -117.41 0.42 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.48 1.113 . . . . 1.86 111.03 179.589 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 10.1 pt20 -157.08 148.82 22.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.764 . . . . 3.2 110.273 177.142 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 91.2 mt -107.37 113.03 26.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.55 109.308 178.259 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 20.4 mm-40 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 5.16 110.328 179.53 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 8.3 m120 . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.347 -0.612 . . . . 3.34 109.347 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -169.93 0.7 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.418 1.746 . . . . 1.8 110.977 177.419 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -172.09 154.41 3.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.12 . . . . 1.82 110.402 178.478 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 32.3 m -129.33 172.22 15.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.467 1.104 . . . . 1.46 109.307 178.178 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 27.6 p90 -131.75 135.87 47.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 2.61 111.04 175.479 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 9.4 m-85 -138.48 120.87 15.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 3.06 111.025 -177.883 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -104.52 123.76 48.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 2.36 109.264 -177.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 24.7 mm -97.78 140.34 18.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 1.25 109.344 -179.433 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -132.1 131.74 42.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.103 . . . . 1.1 109.298 179.475 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 10.8 t -105.92 107.64 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 1.01 109.277 177.539 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 45.41 85.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 3.13 109.307 -177.09 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.46 39.58 5.81 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.519 1.137 . . . . 1.27 111.0 172.525 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -147.21 120.26 4.87 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.561 0.801 . . . . 3.41 110.318 176.161 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 119.47 5.68 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.525 1.803 . . . . 0.97 111.02 -177.564 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 42.2 tp -85.08 -40.49 16.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 2.13 109.247 -176.342 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 153.5 -178.86 30.25 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.479 1.112 . . . . 0.77 111.043 179.545 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -112.44 144.02 42.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 0.765 . . . . 4.71 110.343 -176.702 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 77.9 t -102.93 -69.54 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 3.01 109.318 -174.622 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 76.05 133.27 0.05 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.464 1.102 . . . . 2.0 109.985 -178.591 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 42.5 m-85 -124.71 151.9 44.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 2.3 110.977 179.271 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . 0.549 ' O ' ' C ' ' A' ' 24' ' ' LEU . 83.6 mt-10 -76.08 -16.73 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 2.98 110.308 -176.611 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.549 ' C ' ' O ' ' A' ' 23' ' ' GLU . 20.1 mt 23.4 75.05 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 2.62 109.326 -170.666 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 15.2 m-85 -57.86 121.92 11.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 3.28 110.957 172.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -117.16 25.44 10.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 1.1 109.263 -178.092 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 25.7 t70 -89.13 -49.31 6.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 3.0 109.297 -177.726 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -93.33 -20.3 20.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.565 1.166 . . . . 4.04 109.261 -172.475 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 3.2 m -145.08 77.8 12.82 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 1.11 109.278 -178.193 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -41.54 0.63 Allowed 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.465 1.771 . . . . 2.28 111.026 -176.761 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -43.76 97.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 4.97 109.258 -176.006 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 20.7 m -66.02 -44.77 83.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 1.08 110.349 -179.179 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.82 -34.54 78.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.92 109.303 -179.079 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 45.2 tt0 -47.69 -49.86 26.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 4.18 110.333 -177.82 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.0 m120 -51.44 -54.59 25.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.416 1.073 . . . . 3.72 109.25 -176.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . 0.433 ' CD2' ' CE2' ' A' ' 129' ' ' PHE . 61.0 m-85 -69.05 -37.44 78.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.464 1.102 . . . . 5.31 111.014 -173.845 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.63 -32.71 74.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 4.22 110.271 178.169 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.63 -49.26 26.91 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.5 1.125 . . . . 1.49 109.353 179.276 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.455 HD22 ' CE1' ' A' ' 46' ' ' PHE . 52.0 mt -52.32 -44.87 65.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 2.22 109.38 179.106 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 74.8 m -61.57 -20.66 63.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 2.22 110.018 -172.694 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 10.7 t -133.94 28.59 3.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 3.21 110.42 179.895 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -60.17 -70.56 0.97 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.441 1.088 . . . . 3.22 111.062 -169.566 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 64.03 -65.91 0.12 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.465 0.744 . . . . 7.73 110.312 -165.86 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.02 -9.75 59.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.432 1.083 . . . . 4.22 109.323 173.837 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . 0.655 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -131.74 22.63 4.31 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.49 1.119 . . . . 4.48 111.015 174.834 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.655 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 44.2 p90 44.24 -172.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 0.816 . . . . 3.36 111.051 179.729 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . -177.43 95.52 0.1 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.503 1.127 . . . . 3.44 111.053 -179.331 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . 0.509 ' C ' ' O ' ' A' ' 47' ' ' GLY . 53.5 m-85 30.28 80.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 0.783 . . . . 6.51 110.999 173.038 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -145.83 82.33 1.62 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.499 1.124 . . . . 2.59 109.278 178.719 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 144.87 -34.88 1.54 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.56 1.163 . . . . 2.96 111.062 179.516 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 64.5 p -99.03 177.53 5.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.558 0.799 . . . . 4.34 109.981 -179.23 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 1.2 t -144.41 -75.72 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 6.0 108.336 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 51.3 m-85 -159.47 142.58 14.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 7.65 111.005 -168.283 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . 0.408 ' CD2' ' N ' ' A' ' 54' ' ' HIS . 0.1 OUTLIER -92.39 -52.85 4.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 3.34 109.612 178.059 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 62.3 mtp180 -116.94 128.31 55.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 4.88 110.269 -178.776 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 5.2 mt -128.01 115.72 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.385 1.053 . . . . 0.87 109.334 168.047 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.43 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 17.0 mt -127.53 134.57 26.32 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.542 1.151 . . . . 1.14 109.306 -178.847 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.1 Cg_endo -75.01 122.73 7.39 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.533 1.807 . . . . 0.82 111.011 -178.007 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 79.28 47.39 7.51 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.505 1.128 . . . . 0.93 111.017 176.168 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.542 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 5.2 t80 -157.9 -64.19 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 2.17 111.01 175.134 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.544 ' C ' ' SD ' ' A' ' 61' ' ' MET . 0.0 OUTLIER -178.85 -175.72 0.42 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 1.35 111.028 179.542 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 17.9 t -143.87 128.82 18.49 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.566 1.166 . . . . 3.25 108.319 167.631 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.36 148.06 50.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 5.85 110.282 -169.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -178.82 157.17 20.49 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.471 1.107 . . . . 2.81 110.934 178.727 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . 0.445 ' O ' ' C ' ' A' ' 66' ' ' ASP . . . -174.43 -51.94 0.05 OUTLIER Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.992 -0.843 . . . . 3.32 110.992 -177.762 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.445 ' C ' ' O ' ' A' ' 65' ' ' GLY . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.523 0.778 . . . . 5.24 109.322 -173.822 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.989 -0.374 . . . . 2.13 109.989 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 3.8 pt -69.37 -20.96 24.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 1.88 109.302 -173.864 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -96.67 -10.61 26.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 2.77 111.048 -178.693 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 145.83 -174.01 25.95 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.565 1.166 . . . . 2.65 111.014 179.522 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . 0.418 ' OE2' ' NZ ' ' A' ' 82' ' ' LYS . 27.0 tt0 -63.43 -35.31 80.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 0.789 . . . . 3.9 110.306 178.804 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.418 ' NZ ' ' OE2' ' A' ' 81' ' ' GLU . 12.1 mtmm -147.24 168.61 21.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 3.75 109.346 -176.287 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . 0.428 ' CZ ' ' OD1' ' A' ' 108' ' ' ASN . 46.1 p90 -166.71 170.29 12.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 2.84 110.985 170.596 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -64.58 177.35 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 3.71 110.309 -170.772 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 13.2 m-20 -108.26 142.47 38.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.578 1.174 . . . . 2.96 109.27 178.289 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 32.4 mm-40 -71.16 -68.05 0.47 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.407 1.067 . . . . 3.97 110.306 -178.791 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 13.5 p30 -169.05 -179.8 3.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 2.43 109.291 -178.873 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 98.7 m-85 -128.84 42.94 3.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 1.86 110.999 176.186 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 71.1 mt -63.56 -41.49 92.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.87 109.27 177.741 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mt -72.24 161.12 31.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.086 . . . . 2.67 109.38 176.074 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 22.8 mtpp -135.11 178.9 6.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 3.26 109.303 -175.292 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 5.5 m80 -96.14 82.54 3.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 2.28 109.587 174.367 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.7 p -62.02 -29.64 70.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.85 110.419 -175.738 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.56 -131.82 3.7 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.57 1.169 . . . . 0.54 110.972 179.224 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 137.53 21.9 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.51 1.794 . . . . 0.79 111.062 178.885 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 89.67 53.67 2.37 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.468 1.105 . . . . 1.04 111.002 177.85 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.0 mm -134.99 128.17 49.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 0.762 . . . . 1.13 109.3 -178.486 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 3.4 mm? -93.38 120.14 33.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 3.9 109.276 177.612 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . 0.447 ' OG ' ' CZ ' ' A' ' 113' ' ' PHE . 98.3 p -137.14 159.39 42.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.81 110.068 -172.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 73.2 mtp -101.56 131.68 47.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.582 1.176 . . . . 1.77 110.982 -173.694 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -81.75 139.23 34.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 1.76 109.246 172.887 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -152.64 150.2 29.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 3.28 109.288 -174.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -106.34 17.36 23.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 1.61 109.295 -179.069 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 159.52 -179.88 34.81 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.568 1.168 . . . . 1.24 110.95 179.863 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 139.87 24.56 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 2.09 110.965 178.519 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 39.8 m-80 55.61 31.66 17.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 4.09 109.334 177.354 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.1 m -117.57 -1.53 11.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 2.5 110.372 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . 0.428 ' OD1' ' CZ ' ' A' ' 83' ' ' PHE . 13.9 p30 -68.81 154.56 41.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 3.77 109.297 -172.689 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -138.96 -65.38 0.04 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.53 1.144 . . . . 2.6 111.015 178.224 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . 0.577 ' O ' ' C ' ' A' ' 111' ' ' GLN . 98.8 p -156.25 -106.23 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 0.744 . . . . 3.0 110.021 174.901 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.577 ' C ' ' O ' ' A' ' 110' ' ' SER . 6.1 pt20 22.75 81.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 3.91 110.305 179.451 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 23.0 p90 -79.51 169.73 17.6 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.533 1.146 . . . . 3.21 111.043 173.582 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.447 ' CZ ' ' OG ' ' A' ' 99' ' ' SER . 26.7 p90 -149.25 135.84 19.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 5.31 111.019 172.668 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.5 mt -88.83 125.24 41.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 109.233 -172.896 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 56.0 m -85.04 112.74 20.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 1.5 108.369 175.139 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -107.29 26.53 10.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 1.54 110.46 -178.64 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.02 172.83 3.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 0.76 109.322 178.77 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 22.7 ttpp -59.36 121.53 11.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 5.47 109.342 179.916 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.56 75.83 1.55 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 1.1 110.463 178.777 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.2 pm0 -80.79 -15.45 56.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 4.0 110.265 -171.525 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.3 p90 -90.3 1.25 56.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.82 108.066 -176.376 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 34.8 mt -119.67 10.9 11.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 1.1 109.357 173.612 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -75.32 -51.66 12.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 2.18 109.314 -175.211 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -103.5 59.14 0.51 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.481 1.113 . . . . 2.18 110.992 -176.455 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 64.1 tttm -162.87 -50.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.582 0.813 . . . . 5.41 109.25 -174.906 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 72.2 m-70 -102.58 151.84 21.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.547 1.155 . . . . 2.04 109.538 -174.437 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 78.4 t -90.47 127.15 43.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 1.04 109.291 -175.177 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 86.0 t -94.53 135.03 29.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.99 109.293 173.262 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.433 ' CE2' ' CD2' ' A' ' 36' ' ' PHE . 15.3 p90 -145.49 30.69 1.1 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 3.96 111.03 -173.457 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 155.28 -172.42 33.5 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.509 1.13 . . . . 0.66 110.982 171.287 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -154.63 155.43 34.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 0.772 . . . . 2.69 109.301 179.659 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 75.5 t -62.07 136.77 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.98 109.308 -178.684 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 3.2 ttmt -75.0 -85.13 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 4.34 109.284 -179.424 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 40.8 mt-10 -149.84 56.82 0.97 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 3.65 110.293 -177.763 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -157.3 34.34 0.55 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.527 1.142 . . . . 0.9 110.995 -179.539 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 21.5 ptm -75.42 -17.35 60.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 2.3 111.039 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 16.3 p-10 -68.05 -28.81 67.71 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.422 1.077 . . . . 3.44 109.268 177.372 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.4 mm -73.27 -36.22 48.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.91 109.309 177.534 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 80.3 t -68.54 -40.55 82.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.83 109.317 177.581 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 13.0 tm-20 -61.41 -45.41 94.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 3.51 110.357 177.043 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.97 -34.15 77.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.98 109.322 -179.729 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 30.6 ttp -71.27 -45.16 63.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.6 110.986 -178.736 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 5.2 pt-20 -75.62 -31.51 59.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 2.64 110.342 -171.722 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 31.9 ptt85 -78.76 -13.48 59.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 5.39 110.298 -178.894 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -84.52 -18.6 35.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 3.22 110.999 172.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -76.78 178.55 50.58 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.413 1.071 . . . . 1.83 110.971 176.16 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 87.7 p -165.73 174.31 9.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 0.731 . . . . 2.72 109.986 179.617 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 44.1 ptt85 -74.21 -3.48 30.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 7.47 110.314 -177.813 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -64.61 -23.07 67.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 4.34 109.25 179.459 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 114.67 64.12 0.41 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.474 1.109 . . . . 3.15 111.003 -179.383 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . 0.428 ' HG2' ' O ' ' A' ' 151' ' ' LYS . 0.0 OUTLIER 83.85 129.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 0.748 . . . . 5.81 109.337 169.399 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 57.8 p 44.96 -160.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.583 1.177 . . . . 2.99 110.361 170.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 95.5 p -156.48 29.29 0.33 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.472 1.108 . . . . 3.41 109.983 169.211 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 11.9 ttmm -164.22 -89.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 5.36 109.302 -178.05 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 2.8 tmtp? -171.07 116.7 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 4.26 109.264 -178.353 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 12.2 tt -113.2 136.92 48.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.516 1.135 . . . . 2.13 109.314 176.602 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -141.94 161.17 38.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 1.99 110.371 179.658 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 16.2 mt -92.85 125.47 45.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.565 1.165 . . . . 1.47 109.231 176.223 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -68.5 -51.92 37.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 1.3 109.263 177.353 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.1 p-10 -171.36 163.87 7.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 3.48 109.346 178.67 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.2 p -165.68 165.48 18.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.167 . . . . 1.72 108.305 -178.895 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 167.9 -164.94 38.37 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.509 1.13 . . . . 1.65 111.024 177.25 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -102.8 139.45 38.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 0.759 . . . . 2.68 110.32 -177.158 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 39.0 mt -88.99 60.78 5.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 1.98 109.304 175.204 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.16 . . . . 6.56 110.234 -176.569 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 30.3 m120 . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.243 -0.651 . . . . 3.43 109.243 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 152.76 41.6 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.529 1.805 . . . . 1.66 110.989 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 27.4 m -105.43 149.2 26.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 1.7 110.378 -178.494 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -129.4 150.1 34.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 2.3 109.378 178.596 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.9 p90 -127.97 141.98 51.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 2.1 111.021 177.251 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 25.1 m-85 -126.31 120.47 30.01 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.52 1.138 . . . . 3.77 110.982 179.406 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -85.3 121.56 28.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.547 1.154 . . . . 2.83 109.37 179.033 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 12.9 mm -100.61 126.64 54.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 1.43 109.282 -179.652 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -117.48 121.9 42.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 1.67 109.345 -177.902 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.543 HG22 HD13 ' A' ' 156' ' ' ILE . 17.7 t -102.54 106.98 20.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.505 1.128 . . . . 1.96 109.279 173.31 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 50.39 78.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 2.94 109.303 179.479 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.93 45.46 5.95 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.485 1.116 . . . . 2.84 110.996 176.665 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.1 tm-20 -154.09 116.28 2.58 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.53 0.782 . . . . 3.97 110.303 178.409 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.06 109.94 3.02 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.504 1.791 . . . . 2.12 110.967 -178.072 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 56.5 tp -73.31 -44.23 59.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 1.83 109.272 -177.575 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 169.55 -177.27 43.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 1.05 110.974 -179.763 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.8 mpp_? -109.61 140.81 42.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 0.741 . . . . 5.25 110.294 -178.701 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 18.3 t -111.22 125.64 68.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 2.07 109.303 174.245 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -104.49 140.14 38.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 2.32 109.975 -174.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 66.2 m-85 -132.07 147.23 52.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 2.0 110.995 176.336 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.8 pt-20 -99.47 141.63 32.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 3.0 110.367 169.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.418 HD12 ' HA ' ' A' ' 24' ' ' LEU . 9.4 tp -109.95 132.0 54.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.577 1.173 . . . . 3.24 109.292 -170.092 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 27.9 m-85 -95.53 72.64 3.18 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.465 1.103 . . . . 2.04 110.96 179.041 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -70.24 -21.75 62.96 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 1.28 109.323 179.906 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -94.55 39.23 1.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.536 1.147 . . . . 3.08 109.262 -179.509 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.1 tptm -162.26 -49.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 3.16 109.241 -179.121 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -136.81 82.31 32.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.97 109.34 175.312 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -30.88 6.78 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.555 1.819 . . . . 2.46 111.009 -178.35 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . 0.433 ' NZ ' ' OE1' ' A' ' 84' ' ' GLU . 67.2 tttt -63.73 -38.88 92.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 4.32 109.251 -179.397 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -75.51 -39.87 57.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 1.48 110.454 177.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.45 -44.51 94.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.04 109.282 -174.205 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -59.29 -44.07 92.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 3.83 110.362 -175.555 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 39.0 t30 -59.08 -47.62 84.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 2.87 109.34 177.593 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 30.6 t80 -62.79 -35.74 80.85 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 3.96 111.015 -177.657 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -77.58 -24.07 49.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.12 . . . . 4.11 110.324 179.603 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -72.35 -47.99 45.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.432 1.083 . . . . 0.95 109.301 175.602 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.512 HD23 ' CG ' ' A' ' 43' ' ' GLU . 25.7 mt -73.81 -2.73 24.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 1.57 109.29 -177.33 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 37.6 t -70.54 -63.63 1.05 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.515 1.134 . . . . 2.6 110.021 -179.366 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.611 HG23 ' O ' ' A' ' 41' ' ' THR . 6.3 t -158.58 40.25 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.427 1.079 . . . . 3.85 110.463 -165.669 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 152.55 60.48 0.01 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.466 1.104 . . . . 3.55 111.074 169.79 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . 0.512 ' CG ' HD23 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -68.67 78.23 0.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 0.764 . . . . 10.23 110.304 169.166 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.8 mtmt 53.12 24.15 3.42 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.422 1.076 . . . . 3.63 109.264 -179.62 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 102.5 39.84 2.69 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.544 1.152 . . . . 4.5 110.998 172.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.504 ' CD2' ' O ' ' A' ' 43' ' ' GLU . 42.9 p90 -171.67 -173.2 1.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 0.796 . . . . 3.43 110.994 165.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.65 ' C ' ' CD1' ' A' ' 48' ' ' TYR . . . 113.64 173.14 18.39 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.48 1.112 . . . . 3.15 111.025 177.731 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . 0.65 ' CD1' ' C ' ' A' ' 47' ' ' GLY . 53.1 p90 41.74 34.95 0.45 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 0.808 . . . . 11.84 111.001 169.358 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 7.7 tppt? -166.22 77.49 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 2.64 109.324 -178.033 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 169.95 55.16 0.04 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.458 1.099 . . . . 3.03 111.025 178.338 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . 0.423 ' HB3' HG22 ' A' ' 157' ' ' THR . 18.2 m 62.59 179.59 0.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.462 0.742 . . . . 5.3 109.996 179.737 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . 0.432 ' O ' ' SG ' ' A' ' 52' ' ' CYS . 14.6 p -158.5 44.54 0.29 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 5.75 108.272 173.473 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.449 ' CE1' HG23 ' A' ' 157' ' ' THR . 32.4 m-85 -72.08 148.28 45.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 8.03 110.99 177.193 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -169.43 -75.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.113 . . . . 3.49 109.599 168.726 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 8.1 ttm-85 179.65 136.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 4.45 110.298 -175.557 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 5.1 mt -129.79 139.49 51.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 1.44 109.278 175.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 28.8 mt -128.17 131.84 24.01 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.93 109.314 176.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 104.09 1.84 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.517 1.798 . . . . 1.12 110.977 177.793 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 100.97 47.04 1.65 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.51 1.131 . . . . 0.92 110.958 179.464 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.521 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.4 t80 -160.45 -66.21 0.07 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.421 0.718 . . . . 1.8 110.989 176.898 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.521 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -172.51 165.75 5.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.603 1.189 . . . . 1.8 110.984 -172.247 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 8.8 m -123.67 159.42 29.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 2.37 108.296 166.413 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -166.72 164.04 16.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 6.11 110.306 -178.503 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -146.47 -73.59 0.02 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.49 1.119 . . . . 3.0 110.985 162.864 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 74.06 -76.4 1.06 Allowed Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.0 -0.84 . . . . 2.84 111.0 161.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 6.0 t0 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.512 0.772 . . . . 5.44 109.308 -171.666 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 17.6 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.033 -0.358 . . . . 3.12 110.033 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -53.56 -36.47 28.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 2.63 109.251 175.164 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -87.13 -7.7 57.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 3.08 111.066 -174.015 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 150.47 -113.08 0.57 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.467 1.104 . . . . 2.8 110.984 -178.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 38.9 tt0 -109.18 -36.44 6.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 0.754 . . . . 3.22 110.286 177.279 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 31.9 mttt -134.13 169.31 17.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 3.99 109.33 -177.688 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -165.68 150.63 8.7 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.549 1.156 . . . . 2.5 111.045 -177.783 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.433 ' OE1' ' NZ ' ' A' ' 31' ' ' LYS . 14.5 mt-10 -61.57 163.37 7.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 3.22 110.287 -169.471 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -81.94 -8.69 59.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 4.22 109.272 177.391 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 77.01 -67.49 0.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 3.6 110.28 176.784 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 17.4 p30 -179.96 -179.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 2.48 109.294 178.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . 0.554 ' CD1' ' O ' ' A' ' 124' ' ' GLY . 22.5 m-85 -131.79 42.57 3.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.376 1.047 . . . . 2.65 111.06 177.695 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 59.5 mt -59.7 -39.87 80.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 1.33 109.325 177.409 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.6 mp -87.9 163.82 16.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 2.24 109.29 -179.158 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 49.8 mtpt -130.79 175.83 8.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.158 . . . . 2.78 109.305 -176.045 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 38.9 m80 -90.7 91.8 8.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 2.48 109.588 173.576 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 47.6 p -67.15 -18.61 65.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 1.35 110.372 -179.298 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 143.56 -142.47 11.3 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.589 1.181 . . . . 0.82 110.957 179.735 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 140.35 25.49 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.446 1.761 . . . . 0.83 111.026 -179.432 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 95.5 30.53 8.06 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.523 1.139 . . . . 0.72 110.973 174.671 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -116.02 138.32 46.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.54 0.788 . . . . 1.54 109.31 179.331 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.1 tp -92.76 100.97 13.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 2.2 109.327 -178.42 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.4 p -108.94 176.33 5.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.09 . . . . 2.14 110.034 179.046 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 3.5 ppp? -137.74 142.3 40.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 3.09 110.977 176.253 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . 0.53 ' HB3' ' CE1' ' A' ' 113' ' ' PHE . . . -96.12 177.5 5.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 1.7 109.323 -174.733 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 19.8 p30 178.47 168.88 0.84 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 3.12 109.286 176.184 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -108.37 47.07 0.92 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.433 1.083 . . . . 1.33 109.269 176.259 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 127.19 179.61 15.89 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.456 1.098 . . . . 1.36 110.96 -178.153 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 127.91 11.06 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.448 1.762 . . . . 1.74 111.018 -178.752 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 56.0 t-20 58.92 48.19 11.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 4.92 109.244 176.665 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 61.4 m -118.24 -31.35 5.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 3.01 110.392 -176.391 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -133.63 140.8 47.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 8.23 109.296 -178.129 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -153.52 33.28 0.76 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.385 1.053 . . . . 2.7 110.988 -175.73 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 8.4 t -152.61 47.68 0.73 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.464 0.744 . . . . 3.44 110.055 -179.622 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -156.33 163.38 39.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 4.65 110.217 -179.048 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 4.1 p90 -156.57 143.4 18.65 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 3.07 111.001 173.218 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.53 ' CE1' ' HB3' ' A' ' 101' ' ' ALA . 17.6 m-85 -130.91 112.87 13.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 5.44 110.981 -173.833 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 13.2 mt -79.69 97.02 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.09 109.287 -172.915 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 42.0 t -63.21 122.71 16.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.415 1.072 . . . . 2.0 108.244 178.903 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . 0.461 ' O ' ' HB2' ' A' ' 117' ' ' ALA . 40.3 m -124.22 47.21 2.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 1.51 110.406 -177.842 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . 0.461 ' HB2' ' O ' ' A' ' 116' ' ' THR . . . 179.14 179.34 0.43 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.72 109.311 175.826 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 26.5 tttt -79.92 94.63 5.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 4.35 109.304 179.724 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 69.6 p -109.23 78.24 1.12 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.87 110.307 179.107 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -82.4 -7.65 59.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.415 1.072 . . . . 3.73 110.258 -175.564 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.9 p90 -94.96 0.98 55.16 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.15 . . . . 0.88 108.006 -178.798 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 57.2 mt -126.56 19.35 7.37 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 1.21 109.374 176.401 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 52.0 t0 -74.02 135.95 43.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 1.99 109.263 -176.176 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . 0.554 ' O ' ' CD1' ' A' ' 88' ' ' PHE . . . 80.88 -60.14 4.67 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 4.82 110.998 177.438 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . 0.412 ' C ' ' O ' ' A' ' 124' ' ' GLY . 0.4 OUTLIER -43.79 -47.4 8.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.764 . . . . 7.16 109.248 -168.033 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.466 ' CD2' ' HA ' ' A' ' 101' ' ' ALA . 7.2 m170 -104.44 27.23 8.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 3.72 109.666 -162.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 14.1 t 64.66 153.49 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 1.74 109.353 169.209 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 91.6 t -143.3 121.82 7.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.148 . . . . 0.67 109.287 160.563 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 23.1 p90 -141.02 30.54 1.81 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 3.47 111.01 -171.295 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 176.9 168.54 36.97 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.132 . . . . 0.69 111.0 176.508 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 35.4 ttpt -145.0 143.4 30.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 0.739 . . . . 3.3 109.246 -179.367 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 54.8 t -69.26 126.74 29.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.51 1.131 . . . . 0.89 109.297 -179.709 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 13.9 tttp -113.13 81.34 1.48 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 4.3 109.248 -176.855 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 67.62 60.03 0.47 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 2.93 110.333 178.328 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -152.6 26.84 0.85 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.465 1.103 . . . . 1.33 111.018 177.293 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -77.59 -27.38 51.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 0.772 . . . . 1.57 111.019 -175.476 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 13.1 p-10 -67.11 -39.57 86.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 3.54 109.25 -175.811 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 43.7 mm -73.61 -36.68 47.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 1.13 109.328 -179.143 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 40.0 t -65.18 -42.19 93.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 1.15 109.298 178.717 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -69.48 -36.75 76.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 3.28 110.245 -179.182 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.27 -55.6 31.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.16 . . . . 0.99 109.323 -178.349 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 18.2 ptp -70.34 -19.58 63.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 2.14 110.971 -175.881 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 9.7 tt0 -72.38 -46.18 56.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.597 1.185 . . . . 2.46 110.299 175.43 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 68.7 ttt-85 -65.94 -25.53 67.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 6.04 110.242 -178.734 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 9.1 m-85 -85.04 3.97 36.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 2.86 111.055 -178.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -71.34 -149.73 0.72 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.512 1.133 . . . . 1.57 111.018 177.574 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . 0.678 ' O ' ' CB ' ' A' ' 148' ' ' ARG . 2.3 m -172.89 -33.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 0.739 . . . . 3.01 109.971 -177.332 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . 0.678 ' CB ' ' O ' ' A' ' 147' ' ' SER . 30.7 ttm180 108.2 -32.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.092 . . . . 9.28 110.299 168.795 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -67.33 -22.91 65.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 2.89 109.323 178.041 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 119.88 50.8 0.28 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.517 1.135 . . . . 2.72 111.024 178.714 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 4.9 mtpp -154.14 154.45 33.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.418 0.717 . . . . 5.95 109.279 175.522 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . 0.591 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.5 OUTLIER -150.25 132.77 15.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.121 . . . . 4.01 110.408 -178.332 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . 0.591 ' C ' ' O ' ' A' ' 152' ' ' THR . 10.0 p 21.43 64.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 6.86 110.017 176.398 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 37.2 tttm 72.06 -79.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 7.83 109.284 172.297 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 55.5 mttt -147.3 140.09 24.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 5.18 109.319 -174.665 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . 0.543 HD13 HG22 ' A' ' 12' ' ' VAL . 25.9 mm -120.62 128.98 76.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 1.79 109.288 179.044 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . 0.449 HG23 ' CE1' ' A' ' 53' ' ' PHE . 1.3 p -147.64 145.52 28.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 2.5 110.442 -178.65 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 24.2 mt -74.85 137.79 22.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.441 1.088 . . . . 1.92 109.284 170.238 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -92.24 -56.32 3.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 1.96 109.251 174.135 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -159.97 160.98 34.02 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 4.15 109.264 -179.275 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 4.7 m -139.91 160.22 40.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 2.24 108.271 175.911 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -161.51 150.82 20.76 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.457 1.098 . . . . 1.83 111.014 -179.235 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 42.3 tt0 -100.71 129.7 46.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.765 . . . . 4.54 110.327 178.766 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 10.7 mt -84.7 78.78 9.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 1.71 109.287 -179.084 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 42.6 mm-40 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 5.71 110.333 179.232 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 79.1 m-20 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.262 -0.644 . . . . 2.88 109.262 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 147.13 33.58 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.462 1.77 . . . . 2.09 111.057 -178.881 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 56.2 m -99.98 154.66 18.21 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.537 1.148 . . . . 1.0 110.39 -173.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.9 m -118.27 164.28 14.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 1.33 109.311 177.524 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 35.9 p90 -132.07 152.93 50.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 2.29 111.015 177.685 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.601 ' CE2' HD11 ' A' ' 10' ' ' ILE . 0.3 OUTLIER -151.43 114.31 4.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 5.9 111.015 -174.658 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.432 ' C ' HD12 ' A' ' 10' ' ' ILE . 5.3 t0 -91.79 133.48 35.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 2.55 109.309 -174.766 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.601 HD11 ' CE2' ' A' ' 8' ' ' PHE . 1.7 mp -98.28 142.86 13.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 1.72 109.246 -178.104 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -141.2 108.47 5.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 1.04 109.336 174.401 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.473 HG13 HD13 ' A' ' 156' ' ' ILE . 57.3 t -99.05 101.27 11.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.99 109.261 -178.458 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 43.68 83.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 3.13 109.295 -176.785 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 46.48 37.77 8.8 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.444 1.09 . . . . 1.76 111.015 173.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -147.47 100.99 3.77 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.582 0.813 . . . . 3.04 110.316 176.295 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 115.04 4.17 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.442 1.759 . . . . 1.27 111.004 179.827 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -74.38 -39.62 62.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 2.19 109.282 178.472 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 148.58 -163.1 28.98 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.532 1.145 . . . . 0.89 110.953 178.903 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 19.5 ttm-85 -109.48 143.62 38.85 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 0.771 . . . . 4.39 110.253 -171.331 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 26.4 t -126.35 143.25 40.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 2.01 109.312 174.223 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 55.9 p -126.05 153.21 44.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.15 . . . . 1.88 110.039 -178.645 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 46.7 m-85 -138.0 133.35 33.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 1.69 110.991 -177.62 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -78.32 141.38 38.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 2.88 110.327 173.52 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.462 HD13 ' HA ' ' A' ' 24' ' ' LEU . 2.1 mm? -116.18 112.15 21.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 2.04 109.329 -179.012 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.5 m-85 -78.26 70.97 4.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 2.39 111.024 -179.233 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.93 -20.02 58.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 1.16 109.305 -176.627 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 33.2 t0 -93.37 43.42 1.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 3.55 109.307 -174.311 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 ptmt -177.9 -37.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 3.24 109.259 176.168 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.6 m -131.08 82.18 64.34 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 0.86 109.239 172.644 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 177.81 8.1 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.506 1.793 . . . . 3.29 110.982 163.621 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? 76.3 -62.0 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 3.97 109.242 -179.196 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 8.6 m -64.2 -48.38 76.12 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.481 1.113 . . . . 1.27 110.423 175.138 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.41 -41.0 93.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.91 109.302 175.811 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 24.4 tp10 -60.4 -48.47 81.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 3.86 110.336 -176.152 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 48.5 t30 -51.15 -58.57 5.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 3.11 109.333 -177.813 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -62.08 -43.97 97.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 3.29 110.94 -176.862 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.0 tpp180 -51.04 -45.68 61.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 5.2 110.301 176.364 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -70.55 -45.53 65.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 1.38 109.31 -173.649 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 59.6 mt -64.6 -32.71 74.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 1.71 109.352 -177.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 57.7 m -65.04 -65.93 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 3.13 109.956 -179.543 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 13.4 t -69.32 -18.41 63.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.175 . . . . 3.11 110.447 -175.288 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 69.4 24.88 75.93 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.46 1.1 . . . . 2.93 110.961 170.214 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 10.3 mm-40 -75.76 -16.87 60.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 0.791 . . . . 5.64 110.306 177.084 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.3 -14.96 56.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 4.12 109.297 -179.472 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 127.28 -23.75 5.43 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 3.91 110.976 172.639 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 5.3 p90 -152.7 175.91 12.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 0.765 . . . . 2.82 110.989 -174.134 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 108.29 131.68 6.52 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.535 1.147 . . . . 2.48 111.018 179.059 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 53.37 35.55 20.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 0.781 . . . . 7.75 110.947 168.82 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -155.88 48.91 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 2.47 109.279 178.16 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -159.9 61.03 0.3 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.548 1.155 . . . . 2.49 111.018 179.881 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . 0.401 ' HA ' HG22 ' A' ' 157' ' ' THR . 2.4 m 66.6 -175.13 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 0.783 . . . . 6.05 109.968 -178.613 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 39.6 t -137.63 122.84 19.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 5.48 108.306 178.752 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 83.1 t80 -173.98 124.01 0.34 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 9.68 111.002 177.77 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 15.2 t-160 -163.98 -69.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 3.26 109.588 176.747 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 29.9 ttt85 -175.01 130.77 0.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 4.5 110.262 -178.256 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 12.5 mt -133.17 127.87 55.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 1.05 109.329 179.413 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.426 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 76.1 mt -128.35 128.92 23.63 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 1.24 109.291 176.186 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . 0.426 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.4 Cg_endo -75.04 126.57 10.03 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.478 1.778 . . . . 0.95 110.998 -178.519 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.42 42.74 40.34 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.543 1.152 . . . . 0.79 110.969 177.487 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.414 ' CD2' ' HG2' ' A' ' 61' ' ' MET . 2.8 t80 -161.12 -63.85 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 0.725 . . . . 2.19 111.028 174.768 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.414 ' HG2' ' CD2' ' A' ' 60' ' ' PHE . 0.4 OUTLIER -163.45 147.06 10.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.551 1.157 . . . . 1.95 111.069 -175.86 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 71.0 m -143.48 148.46 36.09 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 2.67 108.335 177.473 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . 0.589 ' CG ' ' HA ' ' A' ' 113' ' ' PHE . 0.1 OUTLIER -169.32 -149.8 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 6.55 110.256 -176.177 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . 0.403 ' N ' ' OE1' ' A' ' 63' ' ' GLN . . . 112.78 108.45 2.92 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.502 1.126 . . . . 4.15 110.976 -175.856 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . 0.414 ' O ' ' C ' ' A' ' 66' ' ' ASP . . . 154.69 -163.28 31.18 Favored Glycine 0 CA--C 1.531 1.067 0 N-CA-C 111.003 -0.839 . . . . 3.28 111.003 178.878 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.414 ' C ' ' O ' ' A' ' 65' ' ' GLY . 1.1 p-10 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.501 0.765 . . . . 7.49 109.285 179.181 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . 0.661 ' O ' ' N ' ' A' ' 79' ' ' TYR . 44.0 t . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.034 -0.358 . . . . 3.96 110.034 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . 0.45 ' C ' ' O ' ' A' ' 77' ' ' SER . 0.5 OUTLIER 38.24 -87.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 2.62 109.27 176.152 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . 0.661 ' N ' ' O ' ' A' ' 77' ' ' SER . 72.4 m-85 -65.62 -11.94 48.93 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 4.14 111.017 -165.355 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.67 -177.44 47.45 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.514 1.134 . . . . 2.82 110.974 178.003 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 36.2 mt-10 -71.04 -34.66 71.47 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.504 0.767 . . . . 3.21 110.278 178.679 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 39.6 mttp -143.12 163.51 32.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 3.88 109.289 -173.774 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 15.0 p90 -168.32 165.65 12.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 2.63 111.007 173.172 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -72.51 156.78 38.66 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.45 1.094 . . . . 6.56 110.323 -172.276 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 8.9 p-10 -73.18 160.9 31.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.173 . . . . 4.33 109.308 177.457 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -86.51 -63.56 1.29 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 4.04 110.306 -179.43 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -176.8 158.4 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 2.73 109.249 179.584 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 52.8 m-85 -102.0 46.98 0.91 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.409 1.068 . . . . 2.16 111.001 179.292 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 67.8 mt -63.33 -29.77 48.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.14 . . . . 1.22 109.301 174.633 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.455 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.1 mm? -82.99 170.72 14.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 2.49 109.295 -179.547 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 15.2 mtpp -140.07 178.77 7.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 2.77 109.268 179.293 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . 0.565 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 10.7 m170 -110.6 88.01 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 2.31 109.633 -179.574 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.1 p -66.85 -43.92 82.38 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.466 1.104 . . . . 0.96 110.429 -177.881 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 169.64 -138.58 5.12 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.422 1.076 . . . . 0.58 111.031 -179.125 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 157.75 42.62 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.54 1.811 . . . . 0.75 110.971 -179.372 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 77.16 31.6 51.76 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.394 1.059 . . . . 0.8 110.967 178.442 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 5.7 mm -121.57 125.74 73.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 0.771 . . . . 0.97 109.329 -177.864 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 14.6 tp -82.39 92.34 6.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.426 1.079 . . . . 1.88 109.239 -175.775 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 57.0 m -103.4 161.77 13.57 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 2.6 109.969 -178.511 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -110.56 -177.59 3.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 1.94 111.06 -174.518 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -144.84 165.99 26.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 1.59 109.356 -178.51 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -164.4 148.27 9.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 3.97 109.288 -179.175 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -104.05 34.86 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 1.71 109.273 179.305 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 147.73 -170.56 28.43 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.567 1.167 . . . . 2.07 110.976 -178.861 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 124.0 8.32 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.503 1.791 . . . . 2.65 110.998 178.298 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 6.2 m120 59.45 46.21 12.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 4.92 109.313 171.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 24.6 p -109.23 -4.73 16.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 2.95 110.337 173.186 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 10.8 m120 -60.61 129.63 42.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 4.51 109.283 -172.444 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -126.5 -79.12 0.3 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.521 1.138 . . . . 3.31 111.06 172.551 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . 0.538 ' O ' ' C ' ' A' ' 111' ' ' GLN . 82.8 p -121.52 -93.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 0.749 . . . . 3.57 109.978 167.204 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.538 ' C ' ' O ' ' A' ' 110' ' ' SER . 22.5 mp0 30.75 78.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 4.43 110.31 168.876 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . 0.406 ' O ' ' HG3' ' A' ' 63' ' ' GLN . 1.3 p90 -106.45 -176.32 3.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 3.69 111.005 166.182 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.589 ' HA ' ' CG ' ' A' ' 63' ' ' GLN . 97.0 m-85 -156.77 27.82 0.32 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 5.66 111.036 177.531 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . 0.5 HG22 ' H ' ' A' ' 115' ' ' CYS . 1.2 mt 42.04 -144.86 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 3.26 109.294 -176.365 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . 0.5 ' H ' HG22 ' A' ' 114' ' ' ILE . 0.7 OUTLIER -167.33 128.68 1.56 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.579 1.175 . . . . 1.58 108.32 174.345 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 26.9 m -114.64 22.31 13.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 1.36 110.385 179.082 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -170.17 177.72 4.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.75 109.376 178.36 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 30.7 tttp -80.9 136.21 36.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 4.03 109.294 178.352 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 22.3 p -134.98 89.18 2.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 1.36 110.448 -179.836 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 78.7 mt-10 -82.25 -17.04 47.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 3.09 110.306 -173.697 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 30.0 p90 -91.94 -11.01 37.4 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.977 -1.12 . . . . 1.28 107.977 -176.064 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 51.9 mt -103.79 -14.66 15.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.167 . . . . 1.17 109.285 173.698 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . 0.565 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 16.2 t70 -56.13 -50.45 71.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.588 1.18 . . . . 2.29 109.326 -175.124 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -101.15 67.31 0.46 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 2.67 111.061 179.241 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.47 -51.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 6.11 109.3 -176.4 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 29.8 m170 -104.18 167.88 9.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 3.03 109.551 -171.779 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 53.4 t -101.66 145.96 10.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.92 109.308 -173.116 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 13.9 t -127.12 132.56 69.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.63 109.324 171.444 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 14.4 p90 -150.08 30.6 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 3.43 110.958 -170.785 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -177.34 176.12 47.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.58 1.175 . . . . 0.65 111.015 175.699 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 2.5 ttpm? -154.7 141.14 18.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 0.762 . . . . 3.07 109.332 -178.717 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 97.4 t -71.06 124.42 27.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.8 109.31 -179.779 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 37.7 tttt -103.93 71.76 1.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 3.65 109.33 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 69.27 159.0 0.17 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 3.26 110.27 -176.184 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 106.58 0.63 37.18 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.83 111.029 -176.855 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.3 mtp -56.55 -28.12 59.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 1.45 111.051 -179.745 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 69.4 m-80 -64.26 -37.48 87.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 3.33 109.291 -178.437 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . 0.465 HD12 ' N ' ' A' ' 138' ' ' ILE . 1.9 mp -72.11 -33.38 46.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 1.11 109.25 -179.644 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 73.0 t -69.83 -36.64 70.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.95 109.341 175.327 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -69.76 -26.32 64.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.092 . . . . 3.98 110.326 -179.366 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -72.96 -41.19 64.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 1.1 109.324 173.709 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 26.3 ttp -64.2 -46.12 85.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.586 1.179 . . . . 1.49 111.023 -177.665 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.28 -21.73 65.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 4.53 110.247 -175.474 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 2.5 tpp180 -67.02 -27.09 67.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 5.34 110.271 -176.659 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 28.2 m-85 -85.98 -6.48 59.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 3.13 110.976 -177.349 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -76.0 -164.0 15.68 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.521 1.138 . . . . 1.46 110.953 178.694 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 14.5 t -153.72 -78.64 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.767 . . . . 3.53 110.017 179.231 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 8.2 ptm180 -179.96 -38.06 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.535 1.147 . . . . 7.84 110.261 -179.268 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 24.6 p-10 -60.12 -26.63 66.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 2.86 109.317 176.745 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 104.97 25.54 6.74 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.491 1.119 . . . . 2.42 110.983 177.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 36.6 ttpt -132.3 140.49 48.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 6.44 109.33 177.067 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 24.2 p -83.38 159.43 21.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 2.4 110.386 -177.578 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 3.2 t -80.34 -11.74 59.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 3.78 110.045 174.143 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 66.5 mttt -125.11 -147.38 0.37 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 5.39 109.265 176.335 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -134.2 117.97 17.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 4.62 109.34 -176.364 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . 0.542 ' O ' HG23 ' A' ' 157' ' ' THR . 14.8 mm -89.02 146.75 5.79 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.621 1.201 . . . . 1.56 109.315 176.463 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . 0.542 HG23 ' O ' ' A' ' 156' ' ' ILE . 0.2 OUTLIER -155.07 138.93 16.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 1.54 110.434 175.271 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 3.3 mt -83.98 110.69 18.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 1.35 109.332 175.367 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.69 -63.68 1.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.86 109.302 179.404 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 44.6 m-20 -162.97 170.28 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 3.36 109.241 -177.881 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.7 p -163.18 177.09 9.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.383 1.052 . . . . 1.66 108.332 -178.417 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 168.19 -169.48 41.49 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.514 1.134 . . . . 1.4 110.95 175.058 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 21.3 tt0 -102.72 137.17 41.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 0.785 . . . . 2.88 110.338 -178.326 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 34.7 mt -79.68 72.64 6.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.422 1.077 . . . . 2.04 109.343 177.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 6.92 110.335 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.331 -0.618 . . . . 2.76 109.331 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 147.33 33.45 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.456 1.766 . . . . 1.43 110.935 -178.443 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 61.9 m -115.85 143.48 45.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.101 . . . . 1.3 110.384 -175.559 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 18.4 m -136.03 172.12 16.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 1.17 109.325 179.134 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 27.3 p90 -152.18 150.14 29.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.418 1.074 . . . . 2.08 111.07 175.073 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 53.4 m-85 -133.39 122.94 24.48 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.478 1.112 . . . . 3.42 111.026 174.841 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -79.86 124.21 28.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 2.22 109.246 179.744 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 17.5 mm -101.58 133.47 44.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 1.23 109.309 -175.705 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -125.25 123.19 38.97 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.522 1.139 . . . . 1.06 109.313 -179.647 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 95.1 t -104.43 99.7 8.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.563 1.164 . . . . 1.21 109.296 178.062 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 49.42 82.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 2.48 109.32 -178.696 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 46.04 44.88 14.44 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.427 1.08 . . . . 1.51 111.073 175.612 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 30.6 tt0 -154.54 104.67 2.36 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.449 0.735 . . . . 4.12 110.358 177.284 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 113.73 3.86 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.499 1.789 . . . . 1.1 111.019 -179.086 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -70.02 -44.0 70.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.569 1.168 . . . . 1.9 109.296 179.146 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 148.28 -176.7 26.97 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.405 1.065 . . . . 0.89 111.029 179.575 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -93.82 127.99 39.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 4.96 110.254 179.849 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 37.3 t -79.21 -55.04 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.409 1.068 . . . . 3.36 109.292 -178.751 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 77.4 122.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 1.86 109.995 177.456 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 16.0 m-85 -128.84 163.26 25.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 1.89 110.98 178.823 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -125.8 133.01 52.16 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 2.05 110.224 175.774 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 47.3 mt -100.22 141.84 32.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 2.12 109.363 -174.671 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.443 ' O ' HG22 ' A' ' 29' ' ' VAL . 43.5 m-85 -96.5 74.4 2.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.579 1.175 . . . . 1.89 111.005 176.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -83.82 1.47 42.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 1.03 109.29 -173.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 44.4 t0 -90.64 40.76 1.03 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 2.31 109.363 -178.45 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.79 -36.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 3.71 109.275 -178.772 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.985 HG11 ' CE1' ' A' ' 129' ' ' PHE . 18.9 m -126.61 72.1 73.56 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 1.35 109.235 177.597 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -12.83 21.65 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.479 1.778 . . . . 2.5 111.027 -177.66 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 67.6 mttt -78.89 -58.6 3.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 4.94 109.384 -178.424 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 86.5 m -72.67 -31.76 65.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.416 1.073 . . . . 1.5 110.43 -174.125 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.21 -36.54 82.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.7 109.329 178.004 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.8 tp10 -68.79 -32.44 72.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 3.76 110.3 178.128 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 30.4 m-80 -77.59 51.94 0.94 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 3.18 109.322 173.262 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -173.45 -52.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 3.0 110.987 -176.205 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 8.3 tmm_? -61.65 -39.47 91.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.593 1.183 . . . . 5.41 110.275 175.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.43 -36.37 83.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 1.1 109.315 -178.193 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 96.9 mt -75.36 -33.15 61.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 1.57 109.279 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 14.7 m -75.19 -24.6 57.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 2.3 109.994 -179.318 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 90.8 m -99.13 -67.26 0.86 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.428 1.08 . . . . 3.6 110.443 -177.91 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.2 -11.91 24.2 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.59 1.181 . . . . 3.3 111.057 -177.796 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 8.7 tp10 -71.45 73.05 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 0.777 . . . . 6.76 110.282 177.893 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -176.25 -39.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 4.05 109.353 -172.625 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 171.45 -42.3 0.18 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.44 1.087 . . . . 4.83 111.019 -178.749 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 7.3 p90 -168.78 173.0 7.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 4.01 110.986 -174.118 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -125.17 -156.92 9.5 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.465 1.103 . . . . 2.78 110.968 -177.452 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -98.98 9.9 42.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 0.767 . . . . 7.0 110.962 -178.467 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . 0.428 ' HZ3' ' C ' ' A' ' 160' ' ' ASP . 0.1 OUTLIER -75.2 80.03 2.32 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 5.23 109.32 -179.837 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 153.65 50.12 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.521 1.138 . . . . 4.18 111.02 176.23 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 40.2 m -162.21 165.28 27.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 0.781 . . . . 5.4 110.094 -178.079 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 22.3 p -147.5 152.93 38.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 3.87 108.27 178.516 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -70.63 171.27 10.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 7.34 110.985 -178.096 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 4.8 p80 -157.58 38.41 0.28 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.414 1.071 . . . . 2.7 109.581 -178.036 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -172.8 93.62 0.11 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 4.8 110.272 179.713 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 10.2 mt -133.04 120.07 39.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 1.15 109.271 178.301 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 46.8 mt -136.48 131.95 18.6 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 1.02 109.282 179.218 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 133.53 16.6 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.448 1.762 . . . . 1.2 110.948 -179.329 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 72.76 37.57 57.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.568 1.168 . . . . 1.06 110.97 178.656 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.427 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 2.6 t80 -156.69 -68.68 0.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 2.03 110.995 175.716 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.427 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.48 173.41 5.58 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.618 1.199 . . . . 1.32 111.008 -175.283 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . 0.663 ' O ' ' CB ' ' A' ' 63' ' ' GLN . 0.5 OUTLIER -160.0 126.87 4.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 3.06 108.321 -175.179 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . 0.663 ' CB ' ' O ' ' A' ' 62' ' ' CYS . 11.9 tt0 119.79 162.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.451 1.094 . . . . 8.67 110.253 155.773 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 168.24 -132.23 2.52 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.508 1.13 . . . . 2.37 110.968 -171.872 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 95.15 -113.39 4.6 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.035 -0.826 . . . . 2.71 111.035 167.546 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.9 t70 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.548 0.793 . . . . 6.87 109.301 -175.242 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . 0.533 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 18.0 t . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.083 -0.34 . . . . 2.24 110.083 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . 0.533 ' N ' ' OG ' ' A' ' 77' ' ' SER . 4.1 pt -95.38 -18.51 6.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 1.98 109.3 -175.757 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 37.2 m-85 -109.61 -0.44 18.67 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.436 1.085 . . . . 3.51 110.991 -179.269 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 163.08 -140.21 6.36 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.127 . . . . 3.07 110.994 -179.619 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.1 mt-10 -99.97 -30.12 12.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 0.781 . . . . 4.45 110.363 172.639 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 73.0 mttt -142.8 169.82 16.85 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.487 1.117 . . . . 4.71 109.299 -178.441 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 36.0 p90 -164.56 168.51 18.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 3.92 110.946 173.127 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -68.74 165.7 19.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 3.92 110.337 -171.858 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 44.8 m-20 -91.76 168.6 11.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 3.13 109.257 177.908 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -97.66 -58.51 1.98 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.521 1.138 . . . . 3.81 110.268 179.045 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 15.9 p30 178.21 -178.34 0.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 2.58 109.263 -176.036 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 92.1 m-85 -126.42 47.15 2.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.42 1.075 . . . . 2.18 111.002 172.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 60.7 mt -68.41 -22.66 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.599 1.187 . . . . 0.89 109.301 -179.204 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.546 HD22 ' N ' ' A' ' 90' ' ' LEU . 1.6 mm? -92.14 175.29 6.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 2.64 109.327 -177.363 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 40.2 mtmt -144.03 179.98 6.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.086 . . . . 2.86 109.346 -178.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 29.4 m80 -100.3 89.26 3.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 2.69 109.591 174.103 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 21.6 p -74.81 -18.76 60.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 1.14 110.385 -172.937 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 149.54 -148.73 20.35 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.506 1.129 . . . . 0.6 110.965 179.751 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 150.34 38.13 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.539 1.81 . . . . 0.63 111.032 -178.008 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.37 11.42 58.39 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.462 1.101 . . . . 0.98 111.026 178.824 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.6 mm -96.15 135.95 28.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 0.766 . . . . 0.9 109.255 -177.015 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 4.8 tt -100.77 112.37 24.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 1.71 109.285 179.133 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 66.3 m -121.71 154.27 37.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 2.07 110.043 -177.089 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 88.2 mtp -111.12 133.56 53.39 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.566 1.166 . . . . 2.2 111.017 -177.62 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -78.74 160.05 27.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 1.8 109.309 177.68 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -166.69 133.05 2.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.367 1.042 . . . . 2.92 109.296 -174.903 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -93.75 56.9 2.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 1.48 109.286 177.66 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 113.7 179.54 19.11 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.524 1.14 . . . . 1.19 110.979 -179.861 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 141.77 27.02 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.435 1.755 . . . . 1.6 111.004 -177.755 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 80.1 m-20 53.06 34.07 16.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 3.25 109.252 175.699 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . 0.466 ' O ' ' CG2' ' A' ' 107' ' ' THR . 1.0 OUTLIER -123.62 3.37 8.95 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 2.52 110.425 177.817 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 5.1 p30 -57.61 136.95 56.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.427 1.079 . . . . 3.98 109.337 -174.154 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -97.54 -64.47 0.89 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.477 1.11 . . . . 2.1 110.979 -179.738 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 111' ' ' GLN . 1.8 t 171.44 -35.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 0.795 . . . . 3.24 110.006 -176.928 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.432 ' C ' ' O ' ' A' ' 110' ' ' SER . 10.7 mp0 -35.55 124.25 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 3.94 110.264 179.127 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 1.5 p90 -119.72 142.32 48.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 2.82 110.983 171.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.58 ' CG ' ' O ' ' A' ' 113' ' ' PHE . 22.5 p90 -135.54 99.67 4.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 4.84 110.984 -173.389 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . 0.57 ' N ' ' O ' ' A' ' 62' ' ' CYS . 5.4 mt -47.66 129.32 3.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 1.62 109.333 -176.372 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 87.5 m -92.31 119.99 32.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 1.61 108.338 173.449 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 28.6 m -111.76 36.8 3.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 1.61 110.44 -179.184 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.27 172.01 4.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.7 109.262 177.583 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 13.0 ttpt -87.32 87.55 7.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.577 1.173 . . . . 3.33 109.325 -178.817 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 69.2 p -90.15 97.32 11.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.88 110.386 -177.922 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -74.4 -26.23 59.96 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.431 1.082 . . . . 2.96 110.311 -175.187 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 14.9 p90 -85.83 -2.14 57.95 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.011 -1.107 . . . . 0.91 108.011 -172.008 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.4 mt -114.55 6.44 15.82 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.41 1.069 . . . . 1.2 109.33 175.909 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 38.3 t70 -70.06 -41.54 74.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 2.1 109.257 -173.765 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -116.26 57.34 0.5 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.552 1.157 . . . . 2.41 111.031 -177.024 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -154.73 -54.8 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 0.772 . . . . 5.68 109.285 -174.629 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 24.2 m-70 -98.7 166.58 11.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 2.22 109.504 -173.058 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . 0.606 ' CG1' ' CE2' ' A' ' 129' ' ' PHE . 75.6 t -99.4 144.42 12.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.138 . . . . 1.52 109.295 -175.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . 0.465 ' O ' ' CD1' ' A' ' 129' ' ' PHE . 3.5 t -137.67 109.36 6.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.585 1.178 . . . . 0.97 109.292 -177.37 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.985 ' CE1' HG11 ' A' ' 29' ' ' VAL . 23.3 m-85 -138.09 42.16 2.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 7.4 111.013 177.762 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 177.75 171.57 41.32 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.514 1.134 . . . . 0.71 110.942 174.845 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -158.54 167.39 29.72 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.536 0.786 . . . . 3.04 109.216 175.107 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 73.9 t -74.09 143.82 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 1.14 109.343 -179.164 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -91.58 -76.7 0.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.163 . . . . 4.17 109.298 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -147.01 76.25 1.41 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 3.35 110.351 -178.649 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -168.8 36.85 0.2 Allowed Glycine 0 CA--C 1.528 0.899 0 O-C-N 124.456 1.098 . . . . 0.84 111.075 177.736 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 2.3 mtp -69.6 -22.63 63.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 0.742 . . . . 1.53 110.941 -179.112 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 5.7 t30 -68.46 -40.58 80.97 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.567 1.167 . . . . 3.27 109.27 -176.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . 0.428 HD12 ' N ' ' A' ' 138' ' ' ILE . 2.2 mp -69.12 -30.79 47.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.36 109.244 179.572 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 59.8 t -70.88 -40.83 76.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 1.09 109.304 177.091 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.48 -29.75 69.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 3.86 110.216 -179.61 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -69.07 -46.48 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.93 109.276 174.56 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 1.9 mmm -51.55 -56.65 12.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 1.63 110.987 -178.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -64.28 -23.58 67.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 3.07 110.262 -171.627 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.59 -30.12 71.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 6.1 110.343 179.02 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 25.1 m-85 -101.73 17.63 22.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.443 1.089 . . . . 3.14 110.992 -175.603 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -89.15 -146.97 14.28 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.582 1.176 . . . . 1.84 110.992 177.665 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 53.8 p -154.81 176.98 11.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 0.781 . . . . 4.7 110.065 179.533 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 11.4 ptm85 -80.6 -23.25 39.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.168 . . . . 7.51 110.296 -179.045 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 2.8 p30 -92.62 -38.44 11.87 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.435 1.084 . . . . 4.32 109.25 -177.348 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 138.94 -41.02 1.39 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.51 1.131 . . . . 2.9 110.936 178.114 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 11.0 tmtt? -59.07 126.26 26.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.437 0.728 . . . . 5.52 109.262 -177.677 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 81.7 p -60.55 153.29 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 3.28 110.423 -174.508 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 77.8 p -76.55 -10.36 59.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 3.66 110.002 -173.015 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 3.4 ptpp? -152.91 -107.55 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 5.3 109.257 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 12.6 tptm -143.58 121.19 11.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 4.68 109.324 -173.325 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 5.8 mm -117.26 136.16 55.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.515 1.134 . . . . 1.67 109.344 175.118 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 30.0 p -141.77 161.75 37.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 1.37 110.363 -179.08 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 14.6 mt -102.16 112.4 35.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 2.05 109.258 179.539 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -67.77 -59.9 2.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.081 . . . . 0.91 109.315 -176.013 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . 0.428 ' C ' ' HZ3' ' A' ' 49' ' ' LYS . 1.7 p30 -166.32 169.38 14.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 3.36 109.354 -176.804 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 28.1 p -146.78 177.78 8.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.543 1.152 . . . . 2.4 108.22 -178.617 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 179.29 171.18 42.11 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.123 . . . . 1.54 111.0 175.873 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 10.9 pt20 -109.99 148.04 32.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 0.773 . . . . 2.99 110.309 178.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 27.1 mt -111.21 75.7 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 1.83 109.283 179.003 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 5.52 110.283 -177.611 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.276 -0.639 . . . . 3.54 109.276 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 169.86 21.69 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.436 1.756 . . . . 1.31 111.014 -179.41 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -124.92 146.44 49.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.455 1.097 . . . . 1.33 110.4 177.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.9 t -136.91 156.2 34.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 2.53 109.268 -177.058 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.8 p90 -124.74 148.87 47.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 2.34 110.96 177.61 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 71.7 m-85 -137.58 136.18 37.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 3.74 111.015 177.691 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -97.25 124.54 41.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 2.73 109.304 -179.288 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.532 ' N ' HD12 ' A' ' 10' ' ' ILE . 2.8 mp -102.5 127.92 55.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 1.2 109.313 178.437 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -112.02 116.98 31.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 1.03 109.317 -178.566 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 94.5 t -98.55 97.4 5.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.97 109.35 175.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER 55.57 81.55 0.12 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.618 1.199 . . . . 2.27 109.27 177.783 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.23 39.97 7.36 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.579 1.174 . . . . 1.52 111.007 175.243 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -154.62 120.62 2.71 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.503 0.767 . . . . 4.08 110.261 178.727 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 112.06 3.47 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.528 1.804 . . . . 1.16 111.002 -179.765 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 53.8 tp -72.22 -43.24 64.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 1.99 109.295 -178.186 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 163.99 -177.68 39.68 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.521 1.138 . . . . 0.75 110.964 -178.457 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 20.6 mtt85 -115.03 121.52 43.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 0.734 . . . . 5.22 110.309 -178.366 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 41.1 t -97.8 132.99 41.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 2.07 109.303 177.874 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 39.6 m -117.33 144.88 44.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 1.76 110.061 -176.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 72.1 m-85 -130.15 167.51 18.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 1.69 111.02 -176.136 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.0 pt-20 -132.16 134.19 45.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 2.51 110.282 171.012 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.429 HD22 ' N ' ' A' ' 24' ' ' LEU . 2.3 mm? -101.64 159.05 15.64 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.545 1.153 . . . . 2.37 109.314 -178.181 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 76.7 m-85 -117.99 70.2 0.8 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 2.11 110.965 175.742 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -54.08 -32.14 53.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 1.8 109.314 -175.648 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.4 t70 -57.76 -43.76 85.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 3.0 109.261 -178.162 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 55.5 mtmt -95.81 -21.87 17.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 3.97 109.302 -170.805 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -142.82 80.13 14.23 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 1.9 109.252 -179.847 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 165.58 30.96 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.441 1.758 . . . . 3.68 111.02 171.66 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 18.3 ttmt 76.9 -57.41 0.53 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.536 1.148 . . . . 4.17 109.3 -177.05 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . 0.466 HG21 ' OE2' ' A' ' 86' ' ' GLU . 0.3 OUTLIER -54.91 -53.87 49.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 1.19 110.396 174.241 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.98 -35.07 74.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 1.09 109.283 179.822 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 33.1 tt0 -61.95 -55.82 25.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 3.69 110.309 -177.65 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 38.4 t30 -54.25 -48.94 70.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 3.61 109.293 -177.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -60.39 -50.97 71.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.422 1.076 . . . . 4.46 110.962 -177.119 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.5 tmm_? -65.34 -35.99 82.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.565 1.166 . . . . 4.26 110.293 -175.412 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -68.55 -48.49 64.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 1.73 109.347 -176.247 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 45.1 mt -60.5 -36.66 78.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 2.14 109.272 -175.064 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 14.8 m -59.07 -22.34 60.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 2.07 109.961 -177.098 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.9 t -133.25 37.08 3.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.469 1.106 . . . . 2.78 110.356 174.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -83.17 60.45 4.89 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.534 1.146 . . . . 2.5 110.988 -169.576 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.8 mt-10 -62.39 -13.03 25.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 7.79 110.286 171.847 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 24.4 ttpt -54.32 -36.03 63.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 3.82 109.287 176.495 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -156.8 -54.48 0.01 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.429 1.081 . . . . 4.24 111.038 -176.505 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.7 p90 -161.7 165.19 28.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 0.759 . . . . 3.02 110.93 -174.75 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.421 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . -168.42 85.32 0.09 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.464 1.102 . . . . 3.87 111.054 -178.474 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . 0.421 ' C ' ' O ' ' A' ' 47' ' ' GLY . 62.8 m-85 36.62 59.42 1.01 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 0.76 . . . . 6.2 111.015 177.543 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -137.62 29.69 2.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 3.96 109.323 177.124 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -173.61 41.05 0.14 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.488 1.117 . . . . 3.68 110.947 178.559 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 26.0 t -130.83 152.57 50.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 0.781 . . . . 4.72 109.999 -173.771 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 4.7 m -105.77 -152.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 4.39 108.276 174.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.436 ' CE1' HG22 ' A' ' 156' ' ' ILE . 7.0 m-85 -120.44 141.82 49.8 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 1.128 . . . . 6.93 111.031 179.832 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 24.4 m80 -68.79 -77.27 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 2.96 109.574 179.711 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 63.7 mtt85 -140.6 158.37 44.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 4.53 110.345 -174.458 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 8.8 mt -140.68 121.72 14.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.512 1.133 . . . . 0.84 109.286 176.706 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 62.6 mt -134.47 120.85 14.89 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.9 109.248 178.735 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 128.15 11.24 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.496 1.787 . . . . 1.11 110.999 -177.542 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 85.91 23.37 45.89 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.472 1.107 . . . . 1.16 111.009 177.19 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -140.58 -66.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 0.754 . . . . 2.09 110.947 175.877 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.597 ' SD ' ' CE2' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -167.01 158.51 12.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 1.73 110.991 -172.215 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . 0.824 ' SG ' ' SD ' ' A' ' 142' ' ' MET . 0.0 OUTLIER -132.4 170.69 14.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 2.0 108.308 167.75 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . 0.556 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 2.6 tp-100 -174.55 -116.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 6.93 110.245 172.453 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 137.16 -145.97 17.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.498 1.124 . . . . 2.22 110.958 -174.401 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 70.88 39.18 64.94 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 111.039 -0.825 . . . . 2.61 111.039 174.568 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 10.4 t0 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.461 0.742 . . . . 6.11 109.325 -178.684 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 27.3 t . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.036 -0.357 . . . . 2.53 110.036 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 11.4 pt -79.49 -12.76 13.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.106 . . . . 1.83 109.264 -175.552 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 11.8 m-85 -104.19 15.65 27.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 2.3 110.949 -176.247 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 95.01 52.37 1.78 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 2.45 111.012 175.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 81.89 -48.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 0.792 . . . . 4.06 110.321 173.267 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.1 mttm -131.97 169.08 16.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 5.78 109.275 -177.641 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 39.7 p90 -163.53 171.77 15.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 3.55 111.002 176.794 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -61.21 169.69 2.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.565 1.165 . . . . 4.38 110.319 -171.623 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -89.54 -157.29 0.45 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 2.81 109.303 176.741 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.466 ' OE2' HG21 ' A' ' 32' ' ' THR . 1.0 OUTLIER -138.76 -93.37 0.19 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 5.85 110.309 -177.924 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 12.3 p30 -158.3 179.93 8.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 2.95 109.331 -174.66 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 54.5 m-85 -126.07 39.07 4.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 2.68 111.035 178.119 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 61.3 mt -73.94 -23.62 19.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 1.18 109.285 179.549 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.422 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.1 mm? -87.38 169.28 12.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 2.79 109.302 -177.488 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 42.7 mtpt -140.68 177.94 7.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 3.11 109.302 -178.592 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 15.7 m80 -106.9 94.79 5.3 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.407 1.067 . . . . 2.39 109.56 176.344 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.6 p -69.05 -28.53 66.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.468 1.105 . . . . 0.94 110.425 -178.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 151.49 -134.89 4.83 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.519 1.137 . . . . 0.67 111.005 178.668 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 147.82 34.13 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.517 1.798 . . . . 0.65 111.029 -178.597 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.57 34.82 12.81 Favored Glycine 0 CA--C 1.532 1.094 0 O-C-N 124.595 1.184 . . . . 0.81 110.989 177.522 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 9.5 mm -124.19 134.1 67.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.612 0.831 . . . . 1.12 109.255 -179.243 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 2.6 tt -96.01 99.42 11.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 2.07 109.232 -175.289 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 21.2 p -93.23 176.82 6.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 2.27 109.991 179.393 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 59.7 mtp -114.94 177.55 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.584 1.177 . . . . 2.7 111.017 -176.081 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -142.24 141.01 32.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 1.64 109.308 176.562 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -162.21 155.93 21.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.091 . . . . 2.96 109.258 -174.423 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -115.0 30.4 7.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.153 . . . . 1.24 109.341 179.709 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 138.93 -171.07 23.77 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.508 1.13 . . . . 1.16 111.047 -175.295 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 125.17 9.12 Favored 'Trans proline' 0 C--N 1.359 1.1 0 O-C-N 124.563 1.822 . . . . 1.8 111.034 -178.911 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 30.0 t-20 64.8 45.42 3.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 5.25 109.279 176.55 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 23.6 p -119.98 -4.94 10.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 2.72 110.437 171.777 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.04 131.75 44.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 4.34 109.267 -175.313 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -116.85 -147.37 8.65 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.496 1.123 . . . . 3.18 111.046 174.633 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 45.7 m -79.05 -9.41 59.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 0.756 . . . . 3.22 110.015 179.654 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 6.3 pt20 -69.0 107.15 3.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 4.13 110.283 175.757 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -101.07 -150.11 0.39 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 4.84 111.013 175.83 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.597 ' CE2' ' SD ' ' A' ' 61' ' ' MET . 0.0 OUTLIER -178.4 117.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 4.94 111.035 171.131 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 11.0 mt -82.8 113.43 22.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.96 109.345 -179.316 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 90.3 m -77.46 129.25 35.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 1.53 108.283 175.721 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.9 m -114.62 27.54 9.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 1.21 110.379 179.138 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -168.81 -179.52 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.57 109.278 179.742 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 3.0 ttmt -78.03 115.58 17.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 4.09 109.326 179.83 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 73.9 p -118.52 82.75 1.9 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.588 1.18 . . . . 1.03 110.402 176.456 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -74.33 -18.74 60.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.542 1.151 . . . . 3.83 110.28 -173.625 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 13.3 p90 -87.95 -4.03 58.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.84 108.016 -174.13 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 72.6 mt -112.84 1.42 15.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 1.35 109.279 175.884 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 21.5 t70 -70.72 127.29 32.15 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.563 1.164 . . . . 2.61 109.343 -173.728 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 53.36 29.54 38.45 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.534 1.147 . . . . 2.99 110.998 -179.521 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.17 -53.2 1.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 0.792 . . . . 7.6 109.307 -176.026 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -105.16 18.55 22.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 2.7 109.671 -173.2 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 40.8 t 66.06 154.48 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.489 1.118 . . . . 2.29 109.29 174.117 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 69.8 t -135.48 102.24 3.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.404 1.065 . . . . 1.09 109.312 173.137 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.799 ' O ' ' CG ' ' A' ' 129' ' ' PHE . 1.5 t80 -110.01 57.6 0.61 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.571 1.17 . . . . 4.04 111.006 -178.344 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 141.14 179.77 18.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.397 1.06 . . . . 1.11 110.976 163.743 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.79 163.11 37.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 0.741 . . . . 3.2 109.254 176.253 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 21.3 t -94.0 122.14 45.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.581 1.176 . . . . 0.94 109.291 177.191 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.36 -27.93 13.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 3.64 109.285 -178.812 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 16.0 mt-10 -154.08 145.87 23.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 3.22 110.311 -176.522 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 98.42 15.05 36.22 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.485 1.115 . . . . 0.69 110.978 176.628 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.4 -36.82 76.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 0.756 . . . . 1.49 111.027 178.031 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -73.06 -26.55 61.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.572 1.17 . . . . 3.05 109.247 -178.182 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 46.2 mm -73.84 -39.45 52.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.98 109.322 176.471 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 39.3 t -65.07 -42.19 93.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.84 109.311 177.775 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -63.88 -41.56 97.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.441 1.088 . . . . 3.37 110.349 179.073 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -61.16 -45.01 96.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.9 109.312 177.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . 0.824 ' SD ' ' SG ' ' A' ' 62' ' ' CYS . 14.5 ttm -55.91 -48.02 76.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 1.71 111.061 177.649 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 -58.75 -36.56 74.55 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 2.57 110.282 179.67 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 65.7 ttt-85 -61.02 -27.61 68.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 6.29 110.325 -176.393 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -97.18 18.13 15.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 3.34 110.954 -177.214 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.35 -156.52 21.44 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.56 1.162 . . . . 1.56 110.936 178.295 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 2.8 t -158.19 168.92 25.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 0.752 . . . . 3.06 109.981 -178.721 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 19.6 ptp180 -88.28 -10.02 50.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 7.74 110.242 -172.496 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 10.2 p30 -67.77 -25.7 65.75 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.464 1.102 . . . . 3.19 109.285 -176.916 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 138.65 -44.33 1.11 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.521 1.138 . . . . 3.53 111.052 176.922 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 22.0 tttt -126.72 149.99 49.29 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.529 0.782 . . . . 5.39 109.192 -174.738 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . 0.469 ' OG1' ' N ' ' A' ' 153' ' ' SER . 5.3 t -70.51 -174.76 0.91 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 2.9 110.363 178.821 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . 0.469 ' N ' ' OG1' ' A' ' 152' ' ' THR . 99.0 p -129.55 35.36 4.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 3.47 110.009 -176.902 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 20.0 mmtm -126.92 -149.02 0.4 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 4.95 109.26 -178.632 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -139.88 69.04 1.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 4.84 109.312 178.097 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . 0.436 HG22 ' CE1' ' A' ' 53' ' ' PHE . 27.3 mt -83.75 123.38 38.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.592 1.182 . . . . 1.33 109.34 -176.635 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 66.8 p -137.54 163.95 29.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 1.64 110.428 179.322 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 76.2 mt -87.13 130.14 37.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 1.44 109.325 175.681 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -85.74 -50.56 7.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.05 109.243 -175.734 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 3.5 p30 -167.5 170.82 10.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.562 1.164 . . . . 3.25 109.301 -175.065 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.4 p -162.5 162.75 27.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 2.14 108.252 178.423 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -143.67 -129.18 2.24 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.544 1.153 . . . . 1.69 110.965 -179.782 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -165.68 142.12 5.32 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.644 0.849 . . . . 2.65 110.31 -179.467 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.4 mt -126.24 64.93 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 2.1 109.305 177.841 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.8 pm0 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 5.2 110.242 -179.857 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 58.0 m-80 . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 109.405 -0.591 . . . . 2.65 109.405 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 168.48 24.75 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.457 1.767 . . . . 1.44 110.976 178.527 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -142.01 146.77 35.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 1.99 110.348 177.201 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.4 m -120.82 168.44 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 1.33 109.3 179.698 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 14.5 p90 -150.01 152.46 34.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 2.42 110.998 -176.507 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 49.4 p90 -160.99 155.61 23.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 3.81 111.011 171.463 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -109.34 145.31 36.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.087 . . . . 2.55 109.301 -174.412 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.569 HD12 ' N ' ' A' ' 10' ' ' ILE . 4.1 mp -103.16 130.73 52.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 1.31 109.317 176.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -108.01 102.18 11.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 1.26 109.303 175.43 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.503 ' CG2' HD23 ' A' ' 17' ' ' LEU . 74.6 t -85.15 96.52 4.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.088 . . . . 1.07 109.307 -179.109 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 43.02 86.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 2.56 109.275 -179.341 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 52.31 32.91 38.04 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.489 1.118 . . . . 1.35 110.923 171.865 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -149.18 115.24 3.66 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.447 0.733 . . . . 2.93 110.264 176.832 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 109.92 3.02 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.561 1.822 . . . . 0.96 110.986 179.86 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.503 HD23 ' CG2' ' A' ' 12' ' ' VAL . 0.2 OUTLIER -67.26 -43.15 82.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 1.8 109.338 -177.628 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 141.87 -179.52 19.79 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.506 1.128 . . . . 0.82 110.994 176.908 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.8 tmm_? -83.23 138.66 33.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 0.775 . . . . 8.29 110.314 -174.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.436 HG12 ' CE1' ' A' ' 22' ' ' PHE . 3.7 t -125.12 133.09 70.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.412 1.07 . . . . 2.22 109.3 173.414 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -116.61 146.31 42.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 1.49 109.967 -174.093 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . 0.436 ' CE1' HG12 ' A' ' 20' ' ' VAL . 77.1 m-85 -140.52 133.53 29.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 1.84 111.005 178.442 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.3 pt-20 -99.58 142.76 30.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 2.17 110.275 178.533 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.4 ' N ' HD22 ' A' ' 24' ' ' LEU . 3.4 mm? -114.0 117.84 32.45 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.463 1.102 . . . . 2.06 109.287 -177.041 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 12.9 m-85 -77.55 73.09 4.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 2.49 110.957 179.637 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.36 -23.48 66.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 1.0 109.252 177.911 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -54.39 -43.24 71.25 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 2.6 109.311 177.622 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.64 -34.61 17.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.102 . . . . 3.62 109.287 -172.719 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.6 m -138.18 78.12 34.8 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.36 109.351 -176.626 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 60.1 5.31 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.489 1.783 . . . . 3.57 110.986 178.057 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 35.8 tttt -167.92 -48.67 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.13 . . . . 4.1 109.298 -178.839 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 95.5 m -72.46 -29.3 63.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 1.18 110.381 -179.718 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.87 -37.41 82.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 1.02 109.292 179.15 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . 0.4 ' OE2' ' NZ ' ' A' ' 44' ' ' LYS . 33.7 tp10 -53.54 -45.15 69.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 3.52 110.303 -178.079 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 24.6 t-20 -51.49 -59.24 4.47 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.42 1.075 . . . . 3.74 109.288 -174.535 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 30.9 t80 -72.67 -41.96 64.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.427 1.079 . . . . 3.69 111.045 -172.063 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 9.0 tmm_? -63.25 -31.81 73.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.456 1.098 . . . . 4.7 110.329 -179.345 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.12 -43.83 61.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 1.11 109.306 179.358 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 24.5 mt -63.74 -36.21 83.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 1.31 109.309 -178.086 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 19.4 m -72.86 -34.95 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 2.47 109.957 -179.758 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 m -66.15 -49.04 68.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 3.52 110.386 179.924 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 95.0 -46.01 2.08 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.536 1.147 . . . . 2.43 111.037 176.915 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 49.6 mt-10 -77.82 53.18 1.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 0.787 . . . . 7.14 110.326 178.425 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.4 ' NZ ' ' OE2' ' A' ' 34' ' ' GLU . 0.0 OUTLIER -167.87 34.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 4.97 109.293 179.615 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . 0.631 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . 96.01 54.15 1.42 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.487 1.117 . . . . 4.61 111.035 -173.543 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.631 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 40.2 p90 49.32 -169.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.407 0.71 . . . . 2.76 110.98 168.7 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.427 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . 140.58 139.75 3.77 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.523 1.139 . . . . 3.07 110.936 175.537 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . 0.427 ' C ' ' O ' ' A' ' 47' ' ' GLY . 76.6 m-85 35.07 60.26 0.68 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 0.79 . . . . 6.77 111.015 179.908 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 10.2 mmtt -143.61 104.06 4.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 2.58 109.277 175.371 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 83.02 8.28 85.94 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.499 1.125 . . . . 2.49 111.006 -175.239 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 60.4 p -80.04 170.11 16.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 0.745 . . . . 4.67 110.016 -178.861 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 12.4 t -144.82 146.93 32.32 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 3.71 108.302 -178.079 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 59.3 m-85 -76.45 142.0 41.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.568 1.167 . . . . 7.72 111.011 -179.75 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 21.5 m170 -77.2 -62.79 1.54 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 3.06 109.6 -173.109 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.14 144.51 50.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 4.63 110.267 -177.589 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 11.0 mt -133.79 111.4 15.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.01 109.282 178.032 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 96.2 mt -128.26 128.39 23.68 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.36 109.301 176.495 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 111.14 3.26 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.51 1.794 . . . . 1.56 110.986 -177.316 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 98.17 37.39 4.37 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.497 1.123 . . . . 1.06 110.949 175.875 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.475 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.8 t80 -152.3 -67.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 0.752 . . . . 2.15 111.015 175.63 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.475 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -165.6 171.3 13.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.591 1.182 . . . . 1.8 111.004 -171.736 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 17.3 t -142.27 92.71 2.45 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.523 1.139 . . . . 2.75 108.32 173.588 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 29.1 tt0 -89.92 139.05 30.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 6.15 110.303 -171.364 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -164.11 152.21 21.91 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.533 1.146 . . . . 2.81 110.948 177.727 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 149.02 64.33 0.01 OUTLIER Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.049 -0.82 . . . . 2.89 111.049 178.055 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 14.6 p30 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.52 0.777 . . . . 5.69 109.329 179.162 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 9.6 p . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.991 -0.374 . . . . 2.47 109.991 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 14.6 pt -59.98 -28.71 41.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.417 0 O-C-N 124.482 1.114 . . . . 1.74 109.323 -178.49 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 62.8 m-85 -79.31 -7.01 58.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 3.6 110.973 -172.055 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.402 ' O ' ' HB2' ' A' ' 81' ' ' GLU . . . 119.06 68.27 0.31 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.372 1.045 . . . . 2.81 111.034 174.068 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . 0.402 ' HB2' ' O ' ' A' ' 80' ' ' GLY . 33.8 mm-40 79.82 -45.93 0.32 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.499 0.764 . . . . 6.1 110.293 169.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? -128.6 170.85 12.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 1.068 . . . . 4.06 109.287 177.417 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 41.1 t80 -150.6 153.12 35.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 2.69 110.947 -176.379 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -85.57 155.76 21.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 5.44 110.286 -171.832 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -86.07 131.88 34.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 3.4 109.316 171.62 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -77.13 -58.67 3.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 3.88 110.313 -176.396 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 14.7 p30 -173.77 -179.48 1.78 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 2.29 109.343 -179.358 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 65.6 m-85 -126.07 43.84 2.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 2.03 110.971 176.274 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 70.6 mt -68.42 -23.5 28.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.96 109.3 176.771 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.43 HD22 ' N ' ' A' ' 90' ' ' LEU . 1.6 mm? -83.75 175.96 9.29 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.547 1.154 . . . . 2.93 109.332 179.911 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 33.6 mtmm -139.59 179.84 6.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 4.48 109.304 178.216 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . 0.435 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 11.0 m-70 -112.33 87.64 2.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 2.32 109.601 177.149 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 3.0 p -64.22 -36.3 83.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.7 110.401 -175.79 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 160.69 -132.61 2.96 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.422 1.076 . . . . 0.63 111.012 -179.287 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 147.44 34.13 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.55 1.816 . . . . 0.71 111.015 -179.537 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.87 32.47 17.97 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.478 1.111 . . . . 0.87 110.98 176.466 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.0 mm -121.25 111.02 29.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.466 0.745 . . . . 1.04 109.298 -179.882 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.4 tt -80.24 120.92 24.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.453 1.096 . . . . 2.14 109.293 178.754 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 1.3 p -129.33 175.22 8.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.407 1.067 . . . . 1.85 110.063 178.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 47.0 mtp -101.76 169.97 8.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 1.9 111.004 177.234 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -134.42 136.81 43.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 1.93 109.3 175.1 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 19.4 p30 -143.08 164.99 28.62 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 3.33 109.234 -175.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -127.3 21.27 6.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 1.6 109.285 -178.053 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 160.46 -156.29 27.56 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.543 1.152 . . . . 1.66 110.991 -176.35 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . 0.435 ' O ' ' C ' ' A' ' 106' ' ' ASN . 18.0 Cg_endo -75.03 117.26 4.84 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.473 1.776 . . . . 3.35 110.947 -179.524 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.435 ' C ' ' O ' ' A' ' 105' ' ' PRO . 1.9 p-10 40.46 63.69 1.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 4.49 109.298 173.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 18.1 p -111.36 -18.57 12.87 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.151 . . . . 2.95 110.372 174.922 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.82 100.46 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 3.36 109.353 -171.314 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -94.3 74.08 1.07 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.514 1.133 . . . . 3.77 110.973 178.455 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 53.7 p 53.7 29.82 10.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 0.774 . . . . 2.75 109.996 -179.455 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -99.28 98.24 9.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 4.92 110.269 173.297 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 38.2 m-85 -95.06 -176.93 3.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 5.42 111.004 -170.76 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.539 ' CD1' ' C ' ' A' ' 113' ' ' PHE . 0.1 OUTLIER -166.27 105.86 0.66 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 5.72 110.969 -175.592 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 18.9 mt -87.66 126.91 41.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.413 1.07 . . . . 1.57 109.29 -176.588 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 36.0 m -82.76 118.92 23.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 1.81 108.262 177.08 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 3.6 m -111.04 23.16 14.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 1.57 110.443 176.773 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -171.13 178.68 3.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.63 109.297 178.7 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 55.8 tttp -59.07 119.04 6.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.426 1.079 . . . . 3.21 109.301 178.069 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -131.25 64.73 1.58 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 1.07 110.383 -179.532 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 42.9 tt0 -79.93 -22.47 42.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.082 . . . . 4.01 110.304 -171.865 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 30.2 p90 -87.22 -8.48 56.81 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.992 -1.114 . . . . 0.92 107.992 -174.255 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.3 mt -105.12 -7.63 18.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.46 1.1 . . . . 0.91 109.33 179.079 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . 0.435 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 39.8 t0 -70.26 126.57 30.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 2.39 109.245 -177.804 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 96.28 -12.65 66.52 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.43 1.081 . . . . 2.37 110.99 176.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.94 -2.93 28.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 0.725 . . . . 5.41 109.25 -178.105 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 23.3 m170 -146.6 155.92 42.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 3.02 109.578 -176.324 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 93.1 t -92.69 124.4 45.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 1.3 109.36 -175.069 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . 0.421 ' O ' HD23 ' A' ' 90' ' ' LEU . 55.3 t -105.43 129.64 57.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.439 1.087 . . . . 0.83 109.319 173.881 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 11.8 p90 -156.43 26.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 3.54 110.973 -178.607 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -158.83 135.53 4.27 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.456 1.098 . . . . 0.91 111.0 -177.072 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -117.48 151.7 36.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 0.769 . . . . 5.81 109.304 175.798 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 15.7 t -97.3 95.77 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 1.07 109.334 176.732 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 2.9 tppt? -70.37 -53.04 18.23 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 5.39 109.304 -177.192 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 18.2 tt0 -143.24 138.21 29.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 3.54 110.324 -175.505 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 117.24 4.39 16.07 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.522 1.139 . . . . 0.77 110.981 179.351 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 1.2 mtp -53.4 -34.72 58.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.756 . . . . 1.58 111.01 177.282 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.5 p30 -70.35 -26.3 63.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 3.34 109.317 -176.018 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.6 mm -73.75 -38.87 51.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.12 109.243 176.908 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 76.9 t -66.93 -37.57 79.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.409 1.068 . . . . 0.82 109.358 177.631 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -67.36 -33.21 74.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 3.16 110.302 -179.382 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -66.72 -59.5 3.52 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.85 109.28 -177.849 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 24.3 ptm -64.05 -21.67 66.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 1.94 110.973 -177.135 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -58.76 -42.1 88.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 2.52 110.308 177.468 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 3.3 ptt-85 -98.3 25.64 6.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 5.69 110.329 -174.363 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -103.8 -15.48 15.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.561 1.163 . . . . 3.82 111.033 172.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -93.49 -102.88 1.63 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.12 . . . . 2.21 111.017 178.911 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 149' ' ' ASN . 1.4 m 67.62 178.55 0.23 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 0.788 . . . . 4.37 110.052 176.672 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 6.1 tpp180 63.57 -78.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 9.41 110.325 177.285 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 147' ' ' SER . 3.1 p30 -96.3 -17.39 20.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 3.45 109.349 -176.161 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 71.89 26.76 71.94 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.583 1.177 . . . . 2.68 110.987 177.239 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . 0.401 ' C ' HG23 ' A' ' 152' ' ' THR . 33.0 ttmt -143.03 63.43 1.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 0.757 . . . . 5.08 109.352 -178.765 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . 0.401 HG23 ' C ' ' A' ' 151' ' ' LYS . 0.9 OUTLIER 48.79 -173.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.14 . . . . 3.11 110.417 -176.461 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 90.6 p -150.11 19.93 0.87 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 3.2 110.013 173.935 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 77.9 mttt -153.86 -101.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 4.15 109.259 -176.083 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 26.8 ttpp -166.79 100.46 0.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 5.04 109.269 -175.348 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 11.0 mm -94.37 128.36 45.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 1.85 109.258 -179.323 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 49.0 p -141.05 137.38 32.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.57 1.169 . . . . 1.5 110.414 -177.664 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 3.4 mm -74.49 126.45 35.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.172 . . . . 2.12 109.278 171.142 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -74.66 -60.73 2.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.595 1.185 . . . . 1.01 109.378 -178.941 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -161.79 160.11 27.87 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.541 1.151 . . . . 3.24 109.327 -175.089 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 57.2 m -134.11 163.86 28.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 1.71 108.288 -179.665 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -178.92 179.4 48.87 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.487 1.117 . . . . 1.38 111.011 176.504 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.6 tt0 -120.49 139.42 52.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 0.783 . . . . 2.97 110.243 -179.068 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 39.6 mt -90.01 79.82 6.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 2.02 109.257 177.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 36.5 tt0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 5.95 110.334 -179.478 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 89.8 m-20 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.339 -0.615 . . . . 2.47 109.339 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 162.43 37.19 Favored 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.638 1.862 . . . . 1.33 111.031 -179.747 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 99.5 m -130.07 139.03 51.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 1.19 110.436 -178.749 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.5 m -121.57 159.59 23.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 1.26 109.242 178.132 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 46.0 p90 -130.86 143.03 50.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.113 . . . . 2.84 110.95 -177.892 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -131.93 135.91 46.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 3.32 110.994 -179.238 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -99.66 140.92 33.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 2.29 109.293 179.262 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 13.5 mm -120.88 130.73 74.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 1.42 109.342 179.198 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.65 121.42 36.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.577 1.173 . . . . 1.09 109.322 179.082 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 48.7 t -106.53 100.2 10.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 1.49 109.291 178.857 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 51.82 85.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 3.98 109.256 -178.023 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.15 40.67 3.5 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.512 1.132 . . . . 1.68 110.963 174.259 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -150.51 107.39 3.12 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.502 0.766 . . . . 3.38 110.304 177.761 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 113.84 3.89 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.488 1.783 . . . . 1.08 111.019 179.154 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -69.57 -42.41 74.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.599 1.187 . . . . 2.01 109.357 -178.795 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 152.25 -174.6 31.17 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.541 1.151 . . . . 1.0 110.952 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 9.2 tpp180 -102.41 142.24 33.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 4.72 110.296 -175.922 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.451 HG12 ' CE1' ' A' ' 22' ' ' PHE . 18.8 t -122.21 131.18 73.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 2.01 109.27 -178.755 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 12.8 m -108.58 135.88 49.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 1.64 110.006 -174.871 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . 0.451 ' CE1' HG12 ' A' ' 20' ' ' VAL . 17.0 m-85 -125.43 121.08 32.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 1.83 110.98 174.789 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -79.48 144.78 33.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 2.89 110.304 174.533 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 31.8 mt -122.14 130.39 53.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 2.0 109.339 -176.16 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 64.0 m-85 -90.56 64.84 5.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 2.48 111.046 178.758 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.34 -16.3 63.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 1.01 109.366 -172.687 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 21.8 t70 -47.6 -54.69 11.13 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 2.66 109.286 -177.206 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -109.13 -4.13 16.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.416 1.072 . . . . 6.9 109.264 -168.086 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -142.26 78.39 16.86 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 1.15 109.288 171.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -39.94 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.494 1.786 . . . . 2.45 110.996 -179.786 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 16.0 ptpt -64.39 -35.66 81.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 4.37 109.281 -175.883 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 6.2 m -71.5 -46.82 58.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 1.23 110.386 -179.82 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.36 -38.25 90.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.93 109.31 -176.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 39.4 tt0 -66.65 -53.32 35.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 3.54 110.237 -177.684 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.0 m-80 -54.85 -39.1 68.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.437 1.086 . . . . 3.92 109.304 -177.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 44.3 t80 -77.25 -34.11 55.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 3.16 111.018 -179.845 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.62 -41.44 85.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 5.65 110.325 179.129 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.43 -39.7 88.4 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.447 1.092 . . . . 1.65 109.297 177.321 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 96.6 mt -76.0 -14.43 60.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 2.32 109.309 -175.732 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 50.7 m -91.95 -50.37 5.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.401 1.063 . . . . 3.07 109.949 -177.846 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 11.4 t -78.14 -30.6 49.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 3.18 110.45 -175.455 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 83.97 -57.32 5.05 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.539 1.149 . . . . 2.49 110.991 175.094 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 9.4 tp10 -68.54 78.97 0.28 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 0.784 . . . . 7.38 110.292 -177.049 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.4 tptt 165.89 -44.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 4.24 109.299 -169.565 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . 0.657 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -166.42 36.13 0.24 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.541 1.151 . . . . 5.17 110.947 -177.386 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.657 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 30.0 p90 46.44 -169.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 0.782 . . . . 2.57 111.008 174.035 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 138.56 -103.11 0.39 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.464 1.103 . . . . 3.13 111.026 171.229 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 34.0 p90 -49.87 -33.46 17.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 10.43 111.002 -165.684 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 16.2 tppt? -69.79 87.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 3.06 109.286 -175.791 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 110.23 38.79 1.6 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.491 1.12 . . . . 3.46 110.968 176.106 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . 0.433 ' O ' ' SG ' ' A' ' 52' ' ' CYS . 70.7 m -79.84 -42.42 24.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 0.777 . . . . 5.32 109.965 177.11 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . 0.433 ' SG ' ' O ' ' A' ' 51' ' ' SER . 0.5 OUTLIER 65.81 179.35 0.2 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.511 1.132 . . . . 4.35 108.351 177.749 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 35.1 p90 -77.12 -178.52 5.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 9.15 110.933 -174.164 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -149.16 -69.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 3.82 109.567 179.56 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 2.4 ptt180 178.32 90.88 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.501 1.126 . . . . 4.26 110.278 175.623 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 78.2 mt -74.51 133.28 31.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.502 1.126 . . . . 1.25 109.242 -174.076 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 77.7 mt -120.34 124.76 27.55 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.542 1.152 . . . . 0.91 109.378 175.426 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 136.68 20.73 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.486 1.782 . . . . 0.88 110.985 178.604 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.73 35.28 55.2 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.437 1.086 . . . . 0.73 110.961 177.221 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.435 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 6.8 t80 -155.73 -66.21 0.12 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 0.782 . . . . 1.93 111.043 175.755 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.435 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -177.76 160.14 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 1.67 111.0 -178.108 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 78.6 m -100.48 156.73 17.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.603 1.189 . . . . 1.95 108.291 173.185 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . 0.458 ' HG3' ' CD1' ' A' ' 113' ' ' PHE . 24.7 tt0 -141.25 129.63 22.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 6.47 110.309 -173.074 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -110.59 161.07 12.99 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 3.47 111.006 177.138 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -87.9 -155.62 29.17 Favored Glycine 0 CA--C 1.53 0.995 0 N-CA-C 110.994 -0.842 . . . . 4.08 110.994 -174.241 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.51 0.77 . . . . 5.67 109.219 -177.146 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.3 t . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.986 -0.376 . . . . 2.33 109.986 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 5.3 pt -86.5 -29.33 5.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 1.78 109.276 -177.159 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -82.85 -8.09 59.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.381 1.051 . . . . 4.63 111.009 -170.833 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 121.03 55.35 0.23 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.471 1.107 . . . . 4.03 111.049 177.53 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 85.5 -24.41 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.756 . . . . 5.76 110.263 167.54 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.0 pttp -167.24 175.88 7.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 5.45 109.268 172.308 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 44.2 p90 -156.35 178.85 9.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 2.42 111.033 171.723 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -69.58 170.81 9.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.427 1.079 . . . . 3.61 110.208 -169.847 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . 0.436 ' O ' ' CB ' ' A' ' 86' ' ' GLU . 48.5 m-20 -90.84 -30.17 17.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 3.72 109.339 176.016 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.436 ' CB ' ' O ' ' A' ' 85' ' ' ASP . 1.1 tp10 80.21 -64.21 0.2 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 4.25 110.326 -177.805 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 178.11 158.21 0.45 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 2.73 109.275 178.847 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 91.6 m-85 -110.95 48.01 0.95 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 2.96 110.979 178.28 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 19.2 mt -56.73 -43.27 79.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.17 . . . . 1.07 109.349 -179.774 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.2 mp -83.4 143.61 30.18 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 2.9 109.325 178.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.9 mtmt -117.22 -169.97 1.76 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 3.28 109.348 -177.301 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 14.2 m80 -101.14 89.97 3.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 2.5 109.584 175.039 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 7.1 p -71.31 -28.35 64.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.91 110.389 -174.376 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 166.57 -151.21 19.19 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.482 1.114 . . . . 0.54 111.04 -178.827 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 138.4 23.24 Favored 'Trans proline' 0 C--N 1.359 1.103 0 O-C-N 124.548 1.815 . . . . 0.77 110.985 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 95.93 45.08 2.95 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.524 1.14 . . . . 0.76 111.005 178.394 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.4 mm -122.27 130.59 74.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 0.774 . . . . 0.89 109.295 -178.835 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.19 112.91 24.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.103 . . . . 3.08 109.3 178.325 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 59.9 p -138.91 153.62 48.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 1.9 109.938 -173.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 91.8 mtp -105.9 143.49 33.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 2.08 111.064 175.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . 0.502 ' HB2' ' CD2' ' A' ' 113' ' ' PHE . . . -73.67 -83.51 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 2.59 109.337 -174.329 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 7.7 m-20 81.01 127.35 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 4.6 109.337 173.695 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -98.8 21.28 11.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 1.36 109.295 -170.225 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 172.37 179.7 43.39 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.513 1.133 . . . . 1.36 110.993 178.349 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 135.78 19.5 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.434 1.755 . . . . 1.74 110.966 178.491 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 88.4 m-20 50.65 36.82 14.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 4.31 109.307 -176.409 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 34.7 m -123.62 71.92 1.11 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 2.68 110.39 175.006 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -136.08 146.93 47.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.554 1.159 . . . . 3.86 109.309 -173.431 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 129.66 73.69 0.14 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.516 1.135 . . . . 2.74 111.028 176.225 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 65.7 p -175.65 -86.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 0.752 . . . . 4.41 109.982 174.301 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 95.8 mt-30 -91.41 148.57 22.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 5.14 110.379 -175.329 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 5.8 p90 -141.8 142.11 33.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 3.85 111.009 -178.371 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.502 ' CD2' ' HB2' ' A' ' 101' ' ' ALA . 13.5 m-85 -137.76 120.0 15.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.15 . . . . 6.48 111.002 -167.514 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.9 mt -74.92 123.03 29.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 1.36 109.318 -177.467 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 19.5 t -86.37 121.97 29.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 1.67 108.308 -178.358 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 9.3 m -117.88 46.4 1.77 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 1.68 110.422 -179.088 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.93 169.9 3.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.548 1.155 . . . . 1.1 109.309 176.395 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.4 ttpm? -85.02 77.92 10.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 4.12 109.307 -179.051 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 72.4 p -88.57 88.33 7.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.148 . . . . 1.16 110.374 -178.573 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -82.33 -10.37 59.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 3.2 110.302 -174.312 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.2 p90 -90.14 -4.71 57.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 1.09 108.016 -177.23 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 83.1 mt -105.32 -2.16 24.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 1.06 109.292 175.242 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 53.1 t0 -69.07 122.23 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 2.5 109.328 -177.502 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 97.39 -16.79 60.11 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.518 1.136 . . . . 2.87 110.964 178.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 4.7 tmtt? -95.61 -48.64 5.72 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 0.755 . . . . 6.9 109.331 -178.747 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 2.3 m-70 -88.51 138.15 31.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.521 1.138 . . . . 2.89 109.595 -179.053 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 39.5 t -81.64 115.52 24.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.601 1.188 . . . . 1.62 109.294 -179.268 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 24.7 t -98.14 130.29 47.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.71 109.214 177.478 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 6.6 p90 -155.08 26.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 3.74 111.062 -176.104 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.47 -178.81 42.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.557 1.161 . . . . 1.09 111.012 -177.526 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -159.17 139.82 12.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.764 . . . . 3.17 109.287 -176.478 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 19.0 t -84.26 109.13 17.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 1.15 109.292 178.105 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 13.2 ptpt -93.91 -33.81 13.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 3.23 109.294 -176.813 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -149.07 140.47 23.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 3.68 110.298 -170.847 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 95.27 7.86 59.13 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.582 1.177 . . . . 0.94 110.973 168.494 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.0 ppp? -66.37 -17.93 65.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 2.65 111.014 -176.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -75.14 -25.13 58.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 3.46 109.278 -179.195 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.6 mp -72.63 -35.82 51.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 1.37 109.321 174.889 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 55.3 t -65.34 -40.18 87.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 1.08 109.304 175.427 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -68.05 -33.7 75.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 2.99 110.283 179.467 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.98 -50.68 73.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.92 109.353 -176.799 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -9.3 58.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 1.5 110.95 -172.547 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -88.1 -29.66 20.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.438 1.086 . . . . 2.5 110.264 179.061 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 65.8 mtt85 -65.16 -28.28 69.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.42 1.075 . . . . 6.3 110.249 179.873 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 39.7 m-85 -84.04 -2.97 57.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 3.01 110.949 -177.84 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -80.73 -158.4 18.78 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.516 1.135 . . . . 2.09 110.986 174.188 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 29.2 t -163.53 174.76 11.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 0.777 . . . . 3.61 109.987 -178.493 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 45.6 ptt85 -68.14 -28.11 67.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.145 . . . . 7.43 110.299 -173.269 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.9 p-10 -68.09 -15.32 63.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 4.06 109.271 179.706 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 86.58 36.89 9.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.508 1.13 . . . . 2.73 111.027 172.593 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 9.5 ttmm -163.93 130.33 3.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 0.714 . . . . 3.82 109.321 177.731 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 3.6 t -75.18 174.71 9.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.439 1.087 . . . . 3.9 110.422 176.729 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 40.3 m -111.56 19.55 18.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 4.34 110.027 -177.92 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 69.7 mttt -126.92 -145.3 0.31 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 5.09 109.31 179.904 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 9.8 ptpp? -131.6 134.15 45.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 6.38 109.276 -178.814 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 8.0 mm -118.67 122.47 69.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 1.43 109.34 179.128 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 38.9 p -136.16 142.72 44.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 1.53 110.327 -177.644 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 49.0 mt -89.09 111.84 23.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 1.57 109.288 174.738 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.74 -57.23 10.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.94 109.307 -175.029 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -166.33 162.34 17.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 3.67 109.29 -176.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 4.2 m -144.47 -179.51 6.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 2.46 108.297 176.548 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 171.7 -176.89 44.75 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.461 1.101 . . . . 1.39 110.999 175.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 57.5 tt0 -115.62 142.79 46.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 0.788 . . . . 3.37 110.363 -179.873 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 74.0 mt -84.9 70.51 10.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 1.59 109.295 178.018 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 15.3 pt-20 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 6.54 110.283 179.054 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 65.2 m-80 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.339 -0.615 . . . . 2.45 109.339 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 152.65 40.72 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.791 . . . . 1.51 110.996 -175.076 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 29.5 m -114.78 151.38 33.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 1.19 110.42 -176.48 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 20.6 m -138.65 159.0 31.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 1.28 109.335 178.151 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 20.3 p90 -121.05 159.19 26.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.09 . . . . 2.47 110.997 179.131 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -155.76 118.35 4.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 3.73 111.018 -172.719 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -102.02 138.66 38.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.13 . . . . 4.1 109.28 -177.554 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 15.6 mm -116.63 148.67 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.144 . . . . 1.39 109.323 -179.836 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -143.04 125.5 15.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 1.18 109.315 178.172 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.456 HG23 HD23 ' A' ' 17' ' ' LEU . 39.4 t -108.86 103.0 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 1.25 109.285 178.48 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 50.83 82.75 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 2.78 109.249 -178.845 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.67 43.22 5.03 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.56 1.163 . . . . 1.72 111.04 175.294 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.6 tp10 -152.09 103.96 2.8 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.543 0.79 . . . . 3.0 110.284 177.918 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 113.06 3.7 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.401 1.737 . . . . 1.26 111.012 179.82 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.456 HD23 HG23 ' A' ' 12' ' ' VAL . 3.9 mm? -66.27 -42.05 89.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 2.08 109.334 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 160.37 -157.96 29.35 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.538 1.149 . . . . 1.0 111.018 179.767 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -117.22 145.58 43.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 0.764 . . . . 4.96 110.335 -174.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 6.7 t -124.32 150.02 28.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 2.01 109.309 176.01 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 54.6 m -135.31 143.66 46.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 1.76 110.007 179.175 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 69.9 m-85 -131.88 150.8 52.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.451 1.094 . . . . 2.21 111.011 -178.708 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.7 mt-10 -111.63 135.8 51.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 2.84 110.316 177.066 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -99.63 156.34 17.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 2.32 109.276 177.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 70.2 m-85 -111.63 64.54 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 1.92 110.977 178.023 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.17 -31.29 71.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.94 109.231 -176.461 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -60.85 -38.16 84.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 2.6 109.333 -177.741 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.73 -35.82 13.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 3.84 109.336 -172.788 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -137.77 76.93 39.96 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.96 109.281 -174.602 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 52.49 3.09 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.572 1.827 . . . . 2.95 110.959 175.529 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 30.2 mtmt -149.34 -64.16 0.22 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.513 1.133 . . . . 5.59 109.276 -177.789 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 2.3 m -71.72 -27.47 63.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.595 1.184 . . . . 1.29 110.398 -177.291 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.85 -37.53 62.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.108 . . . . 0.88 109.302 -178.816 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -54.55 -48.25 72.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.412 1.07 . . . . 3.06 110.235 -175.204 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 6.0 t-20 -55.12 -46.24 75.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 3.53 109.374 -176.348 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -67.18 -44.69 79.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 3.4 110.985 -177.804 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 17.7 tpt180 -60.69 -36.48 78.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.086 . . . . 5.19 110.331 179.374 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.87 -54.47 7.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 1.24 109.335 -176.189 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 33.7 mt -66.91 -25.35 66.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 1.78 109.288 -174.309 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 2.9 t -56.04 -38.37 70.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 2.26 110.056 179.579 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 8.8 t -107.32 10.89 29.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 2.27 110.325 -178.159 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . 0.518 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . 84.88 -60.17 4.83 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.439 1.087 . . . . 2.96 110.934 -179.587 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 13.3 tt0 57.21 -80.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.55 0.794 . . . . 8.55 110.273 -178.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.518 ' N ' ' O ' ' A' ' 42' ' ' GLY . 19.1 ttmt -73.24 -9.32 58.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 5.38 109.274 -176.066 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 125.83 -38.82 2.16 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.547 1.154 . . . . 4.2 111.011 177.117 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 22.7 p90 -116.38 179.15 4.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 0.774 . . . . 2.88 111.002 -175.265 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 153.12 -106.24 0.29 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.53 1.144 . . . . 3.16 111.051 -178.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 38.5 p90 -73.05 -19.67 61.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.774 . . . . 10.83 110.972 -175.684 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -73.79 73.47 1.57 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.49 1.119 . . . . 2.75 109.243 -174.425 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 52' ' ' CYS . . . -150.93 64.11 0.39 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.544 1.152 . . . . 2.66 110.998 174.472 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 3.5 p -44.01 96.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.565 0.803 . . . . 6.16 109.95 -168.724 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . 0.448 ' N ' ' O ' ' A' ' 50' ' ' GLY . 0.1 OUTLIER 175.2 -173.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 4.32 108.31 176.576 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 18.3 p90 -153.29 162.56 41.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 7.29 110.971 -178.858 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 17.3 m170 -78.36 -71.98 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 3.35 109.604 176.807 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 7.2 ptt-85 -164.55 153.02 12.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 4.94 110.369 179.49 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 59.9 mt -129.71 132.91 65.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.428 1.08 . . . . 0.88 109.336 -176.814 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 71.6 mt -131.14 128.4 22.18 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.93 109.294 177.033 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.87 137.45 22.04 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.452 1.764 . . . . 1.01 111.049 178.06 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.59 39.54 40.92 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.36 1.037 . . . . 0.93 110.975 177.733 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.4 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 1.9 t80 -157.26 -68.78 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 0.781 . . . . 1.94 110.954 176.757 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.4 ' HG3' ' CG ' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -175.91 171.35 2.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 1.53 110.95 -175.756 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 66.7 m -131.63 165.51 23.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.128 . . . . 2.03 108.3 172.122 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -161.37 167.95 24.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 5.75 110.344 -178.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 174.91 137.34 2.46 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.556 1.16 . . . . 2.92 110.991 178.336 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 176.88 -166.42 37.16 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 111.011 -0.836 . . . . 2.63 111.011 -178.733 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.0 t70 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.456 0.739 . . . . 5.4 109.266 -178.121 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 47.9 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.966 -0.383 . . . . 2.13 109.966 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -80.07 -34.96 15.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 2.67 109.339 -178.289 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 72.1 m-85 -84.58 -10.25 57.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.174 . . . . 3.31 111.006 -177.241 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 135.76 -46.62 1.02 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.438 1.086 . . . . 2.9 111.023 178.592 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . 0.404 ' OE1' ' NZ ' ' A' ' 82' ' ' LYS . 40.8 tt0 -165.71 -43.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.557 0.798 . . . . 3.59 110.278 -177.656 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.404 ' NZ ' ' OE1' ' A' ' 81' ' ' GLU . 5.3 ptpp? -155.3 172.81 17.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.596 1.185 . . . . 3.52 109.285 177.592 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 22.4 p90 -161.02 174.8 13.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 2.07 111.006 178.594 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -67.8 173.21 4.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 4.39 110.309 -172.244 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -96.66 -158.01 0.63 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 2.95 109.292 -177.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -142.04 -85.01 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 5.73 110.302 179.531 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 11.5 p30 -167.87 -177.42 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 2.97 109.308 -176.599 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 48.0 m-85 -128.25 41.5 3.48 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.587 1.179 . . . . 2.16 110.986 176.139 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 61.9 mt -61.34 -45.39 98.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.452 1.095 . . . . 1.4 109.323 178.703 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -77.9 133.38 38.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 2.67 109.296 -179.831 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -103.23 -171.3 1.92 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 4.23 109.311 -175.886 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 6.4 m-70 -111.39 86.03 2.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 2.25 109.567 179.206 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.9 p -63.75 -39.43 94.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 1.08 110.422 -177.108 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 161.51 -133.77 3.29 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.497 1.123 . . . . 0.69 110.976 -179.65 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 146.85 32.98 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.545 1.813 . . . . 0.68 110.996 179.644 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 90.65 25.9 24.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.423 1.077 . . . . 0.78 111.04 177.24 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.1 mm -121.72 125.32 73.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 0.75 . . . . 0.91 109.316 -178.515 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 8.2 tt -92.04 117.46 29.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.079 . . . . 2.07 109.264 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . 0.407 ' OG ' HG22 ' A' ' 128' ' ' VAL . 27.2 m -121.13 165.0 15.99 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.405 1.066 . . . . 2.22 109.972 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 3.5 ttt -108.0 143.68 36.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 1.71 111.045 -174.902 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -96.52 137.74 35.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 1.66 109.353 175.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 4.0 p-10 -149.68 156.33 41.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 3.11 109.303 -173.778 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -120.2 20.52 12.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 1.29 109.343 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 158.71 178.25 32.55 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.565 1.166 . . . . 1.21 111.0 179.56 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 143.02 28.41 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.473 1.775 . . . . 1.75 111.008 178.483 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 39.8 m-80 52.5 34.27 15.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 3.62 109.276 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 67.4 m -134.84 84.67 2.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 2.88 110.473 -178.935 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -148.96 129.0 13.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 4.51 109.277 176.568 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -90.9 -80.76 1.39 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.491 1.12 . . . . 2.4 110.953 178.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 87.8 p -157.4 34.08 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 0.779 . . . . 2.76 109.982 177.013 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.5 mp0 -98.4 110.13 22.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 4.37 110.286 -176.272 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 19.7 p90 -123.9 154.99 38.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.095 . . . . 2.63 110.989 178.704 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 14.7 p90 -143.44 143.61 31.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 5.38 111.009 179.895 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 10.1 mt -98.24 117.37 43.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 1.03 109.32 -172.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 76.3 m -68.71 118.14 11.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 1.37 108.304 175.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 25.4 m -113.03 22.64 14.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.514 1.134 . . . . 1.52 110.408 178.005 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -170.86 177.82 3.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.9 109.287 179.065 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 1.8 tpmt? -59.93 119.54 7.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.414 1.071 . . . . 3.47 109.243 178.178 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.3 p -140.47 67.15 1.37 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.471 1.107 . . . . 1.37 110.429 -178.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -94.39 -2.75 51.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.413 1.071 . . . . 4.31 110.268 -174.103 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 13.1 p90 -89.85 -3.27 58.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 1.02 107.952 179.865 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 92.9 mt -103.94 -5.1 22.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.93 109.375 176.171 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 34.1 t0 -70.23 153.76 42.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 2.93 109.286 179.629 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 67.23 15.19 65.15 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.539 1.15 . . . . 1.92 111.065 179.75 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 47.1 mtmt -140.05 -57.96 0.55 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.455 0.738 . . . . 5.85 109.288 -177.12 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 1.5 m-70 -88.13 156.33 19.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 1.93 109.586 -179.27 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 43.1 t -95.86 128.46 47.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.86 109.278 -177.26 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . 0.407 HG22 ' OG ' ' A' ' 99' ' ' SER . 4.8 t -107.33 123.45 62.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.75 109.342 174.683 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 13.5 p90 -152.23 31.06 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 3.47 111.011 -172.545 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.55 160.14 30.3 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.486 1.116 . . . . 0.67 110.915 178.177 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 8.2 pttt -141.43 163.82 31.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.572 0.807 . . . . 4.0 109.269 177.445 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 45.5 t -93.76 131.39 40.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.88 109.302 -178.802 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 3.6 tppt? -89.97 -61.07 1.77 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 3.58 109.284 176.652 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 18.9 tt0 -147.37 146.41 29.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 3.69 110.309 -176.542 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 112.68 15.53 9.36 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.47 1.106 . . . . 0.8 110.967 178.443 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.1 -35.18 66.77 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.501 0.765 . . . . 1.41 111.015 175.691 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.25 -28.72 65.47 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.464 1.103 . . . . 3.6 109.278 -179.471 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 37.3 mm -74.4 -39.94 48.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 1.05 109.295 178.524 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 55.7 t -63.34 -38.17 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.74 109.353 175.502 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -62.12 -48.32 80.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.085 . . . . 3.46 110.276 176.475 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.51 -40.66 75.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 1.0 109.3 177.775 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 13.6 ttm -60.21 -51.58 68.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 1.8 111.007 179.758 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -67.66 -32.77 73.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 2.55 110.301 -174.767 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 3.2 mtp85 -64.61 -20.31 66.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.087 . . . . 5.21 110.283 -178.374 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -96.69 8.92 43.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 4.1 111.012 -177.937 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -77.59 -141.76 1.58 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.434 1.083 . . . . 1.92 111.01 177.515 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 4.5 m -153.18 -84.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 0.751 . . . . 3.1 109.997 174.228 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 51.4 ttm-85 -173.62 -53.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 7.29 110.266 -176.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 20.2 p-10 -73.07 -29.38 62.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.583 1.177 . . . . 3.88 109.34 -177.361 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 127.27 63.92 0.14 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.52 1.138 . . . . 2.42 111.008 177.129 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.59 159.61 37.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 0.762 . . . . 7.73 109.254 175.919 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 17.5 p -92.16 155.18 18.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 2.56 110.345 179.091 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 8.5 t -71.37 -16.3 62.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 3.89 109.974 -179.529 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 6.4 mtpm? -138.07 -106.01 0.18 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 4.58 109.294 173.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 17.3 mttp -145.79 166.35 26.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 5.59 109.296 175.519 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . 0.421 HG13 HG22 ' A' ' 12' ' ' VAL . 9.2 tt -153.86 141.2 12.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 2.29 109.303 -179.355 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 1.9 p -142.92 142.17 31.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 1.47 110.436 -175.893 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 65.8 mt -74.77 116.41 17.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.474 1.109 . . . . 1.88 109.287 172.035 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -66.74 -65.3 0.7 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 1.15 109.264 177.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -165.68 165.44 18.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 3.99 109.306 -179.311 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 34.0 m -147.12 169.76 18.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 2.64 108.277 177.446 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -178.44 179.79 48.54 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 1.27 110.929 177.523 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -105.09 154.06 20.67 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 0.776 . . . . 3.53 110.294 -173.817 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 36.6 mt -114.1 158.77 20.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.413 1.07 . . . . 2.16 109.376 175.109 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 7.92 110.26 179.698 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 95.7 m-20 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.302 -0.629 . . . . 2.72 109.302 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.25 41.65 Favored 'Trans proline' 0 C--N 1.361 1.217 0 O-C-N 124.437 1.756 . . . . 2.47 110.988 -177.765 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.7 m -132.54 129.28 38.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 1.18 110.418 175.09 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.7 m -119.24 168.27 11.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 1.46 109.28 -174.391 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.8 p90 -145.64 150.5 36.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.112 . . . . 2.19 111.019 177.029 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 61.0 m-85 -142.64 144.78 32.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.577 1.173 . . . . 3.23 111.074 178.742 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -109.95 123.73 50.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 3.53 109.279 178.008 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.537 HD12 ' N ' ' A' ' 10' ' ' ILE . 2.8 mp -91.45 137.0 22.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 1.74 109.303 -176.16 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -126.29 121.86 33.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.9 109.323 -179.584 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 98.6 t -104.31 95.38 3.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 1.26 109.3 177.609 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 51.21 84.34 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.556 1.16 . . . . 3.05 109.317 179.553 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.07 42.39 16.13 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 1.45 111.023 174.137 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 -154.01 124.63 3.45 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.524 0.779 . . . . 3.16 110.277 177.196 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 115.27 4.24 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.579 1.831 . . . . 1.34 110.996 179.052 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 34.6 tp -80.44 -41.03 25.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 1.79 109.369 -177.804 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 164.55 -166.24 37.8 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.49 1.119 . . . . 1.2 111.039 -179.597 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 33.7 ttp-105 -132.35 142.5 49.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 0.739 . . . . 6.66 110.278 -177.746 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 21.3 t -129.84 152.1 36.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 2.12 109.291 -178.722 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 69.5 m -132.7 148.76 52.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 1.97 109.998 177.618 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 50.9 m-85 -137.67 146.23 43.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.558 1.161 . . . . 2.35 110.979 -179.161 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 18.2 mt-10 -116.11 134.79 54.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 3.9 110.309 178.284 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -104.59 152.39 22.49 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.526 1.141 . . . . 2.71 109.271 -178.673 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 32.0 m-85 -103.75 85.18 2.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 2.06 111.009 178.685 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -73.16 -24.66 60.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.147 . . . . 1.06 109.303 -179.624 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.8 t70 -58.41 -43.18 88.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 2.4 109.306 -179.606 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.0 mptp? -94.26 -38.71 10.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.55 1.156 . . . . 3.45 109.345 -175.091 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -130.56 85.56 55.73 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 1.51 109.355 -176.403 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -56.42 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.534 1.807 . . . . 2.34 111.003 -171.238 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 10.1 tttm -65.34 -34.16 77.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 4.79 109.316 -170.829 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 39.2 m -74.92 -30.2 61.19 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.95 110.347 -177.808 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.52 -31.91 53.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 1.16 . . . . 0.94 109.313 176.873 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.9 tp10 -67.45 -51.55 50.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 3.75 110.298 -178.126 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 79.3 m-20 -55.56 -37.25 67.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 4.43 109.329 -179.145 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 34.5 t80 -72.8 -44.74 61.15 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 3.81 110.938 179.762 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 15.0 ttp180 -57.87 -39.05 76.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 4.84 110.273 178.497 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -57.55 -41.75 81.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 1.32 109.333 -175.701 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.407 HD23 ' HA ' ' A' ' 39' ' ' LEU . 26.5 mt -52.32 -46.75 66.15 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.426 1.079 . . . . 2.15 109.3 -175.644 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 22.7 t -60.25 -26.48 66.47 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.524 1.14 . . . . 3.1 109.995 -172.893 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 4.9 t -131.68 43.05 3.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 3.62 110.41 179.202 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -89.86 65.63 2.93 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.518 1.136 . . . . 2.68 110.991 -164.876 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -68.52 58.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 0.793 . . . . 6.96 110.26 165.187 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.6 ttpt 174.42 -37.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.565 1.166 . . . . 3.46 109.233 -161.164 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . 0.67 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -153.05 38.18 0.74 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.492 1.12 . . . . 5.06 110.988 -179.543 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.67 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 30.2 p90 47.6 -173.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 0.778 . . . . 4.02 111.023 173.558 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -153.63 -169.12 18.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.485 1.116 . . . . 2.33 111.013 -175.809 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 98.5 m-85 -79.7 61.11 3.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 0.753 . . . . 6.63 110.97 -177.419 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . 0.478 ' NZ ' ' OD2' ' A' ' 160' ' ' ASP . 39.2 tptt -102.39 98.22 8.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 2.72 109.349 -178.85 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.559 ' O ' ' N ' ' A' ' 52' ' ' CYS . . . 103.58 -54.74 0.66 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.605 1.191 . . . . 4.47 110.988 -174.888 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . 0.434 ' O ' ' CB ' ' A' ' 52' ' ' CYS . 3.6 m 56.03 -79.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 5.81 109.995 -178.253 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . 0.559 ' N ' ' O ' ' A' ' 50' ' ' GLY . 1.6 t 83.1 164.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 3.75 108.346 -178.772 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 36.7 p90 -59.09 170.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.538 1.149 . . . . 8.62 111.048 -178.893 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 22.1 t-160 -159.05 -58.72 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 3.1 109.595 -177.534 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 10.6 ttm-85 -163.98 72.68 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 3.88 110.285 179.55 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 27.8 mt -89.39 127.42 42.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 1.13 109.316 178.913 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.411 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 37.7 mt -136.58 123.53 14.11 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 1.03 109.302 177.655 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . 0.411 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -74.93 120.77 6.23 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.484 1.781 . . . . 1.03 111.072 -178.917 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 91.58 37.97 6.0 Favored Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.431 1.082 . . . . 0.96 111.032 -179.299 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 2.6 t80 -159.66 -65.41 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 0.742 . . . . 1.92 111.0 176.117 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.45 ' HG2' ' N ' ' A' ' 62' ' ' CYS . 0.0 OUTLIER -161.83 166.61 26.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 1.43 110.996 -175.902 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . 0.45 ' N ' ' HG2' ' A' ' 61' ' ' MET . 0.7 OUTLIER -145.27 138.62 26.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 2.06 108.318 173.444 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . 0.586 ' CG ' ' HA ' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -178.15 -154.09 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 7.55 110.294 173.181 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . 0.473 ' H ' ' NE2' ' A' ' 63' ' ' GLN . . . -152.96 -146.5 4.38 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.507 1.129 . . . . 2.58 110.963 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 119.45 -178.0 16.49 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.025 -0.83 . . . . 2.75 111.025 173.533 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 98.9 m-20 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.515 0.773 . . . . 5.87 109.323 -178.894 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 5.2 m . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.957 -0.386 . . . . 3.71 109.957 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -85.65 -0.38 6.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 2.62 109.285 -177.196 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -94.44 -7.44 41.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.458 1.099 . . . . 3.84 111.043 176.655 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 119.7 55.62 0.25 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.469 1.106 . . . . 3.37 111.014 -177.64 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 80.22 -51.25 0.36 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.541 0.789 . . . . 6.21 110.31 175.695 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 50.3 mttt -134.77 170.29 16.07 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.395 1.06 . . . . 6.55 109.238 -176.915 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 4.3 p90 -167.91 -179.66 4.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 2.23 111.015 174.792 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -60.54 165.47 3.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 3.5 110.27 -174.431 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -96.0 172.17 8.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 3.35 109.261 179.686 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -110.95 -63.89 1.35 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.501 1.126 . . . . 3.57 110.311 179.803 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -177.23 165.76 2.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 2.51 109.282 -179.097 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 74.8 m-85 -116.47 45.37 1.81 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.159 . . . . 2.04 111.046 177.615 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 35.0 mt -66.56 -45.82 87.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.155 . . . . 1.04 109.307 -179.136 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.6 mp -75.91 159.47 30.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 2.4 109.274 -176.716 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 16.0 mmmt -118.94 179.75 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 3.57 109.295 -172.864 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . 0.415 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 8.9 m80 -109.45 88.28 2.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 1.87 109.614 171.307 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 19.8 p -75.33 -17.87 60.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 1.3 110.402 -172.032 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 146.09 -140.97 9.22 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.532 1.145 . . . . 1.0 111.056 179.725 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 159.02 41.69 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.561 1.821 . . . . 1.12 111.026 -178.081 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 83.18 16.59 69.06 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.529 1.143 . . . . 1.07 111.004 178.456 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.4 mm -109.15 131.47 59.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 0.755 . . . . 1.15 109.356 -176.527 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 3.2 tt -93.74 95.35 9.1 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.448 1.092 . . . . 1.72 109.297 178.276 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.6 t -104.04 158.29 16.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.109 . . . . 1.58 110.047 -174.935 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 7.9 mmm -108.35 134.41 51.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 2.25 111.056 -175.763 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -72.42 150.63 43.19 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.469 1.106 . . . . 1.66 109.326 176.151 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 25.9 t-20 -155.63 136.48 13.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 3.68 109.305 -172.438 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -120.45 23.08 11.03 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.563 1.165 . . . . 1.65 109.286 -173.705 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 134.34 -161.06 24.37 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 1.35 111.012 -177.777 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 125.32 9.24 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.534 1.807 . . . . 1.56 111.019 -178.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 18.8 m-20 63.02 45.75 5.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 2.9 109.399 178.38 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 16.1 p -126.35 4.68 6.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 3.56 110.44 175.836 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . 0.526 ' H ' ' ND2' ' A' ' 108' ' ' ASN . 2.3 p30 -71.28 87.84 0.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 3.98 109.394 -176.284 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -67.47 151.6 52.29 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.484 1.115 . . . . 4.56 110.984 -178.884 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 66.1 m -52.4 -29.73 25.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.785 . . . . 4.7 110.01 177.718 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 95.4 mm-40 -59.8 141.83 54.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 6.91 110.289 177.233 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . 0.526 ' O ' ' CD1' ' A' ' 113' ' ' PHE . 31.1 p90 -128.1 -171.39 2.44 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.585 1.178 . . . . 4.23 110.968 -175.624 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.586 ' HA ' ' CG ' ' A' ' 63' ' ' GLN . 59.0 m-85 -156.41 138.91 14.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.549 1.156 . . . . 5.37 111.094 172.321 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 6.3 mt -88.84 86.93 2.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 1.63 109.319 -177.912 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 17.3 p -60.8 110.34 1.29 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 1.84 108.31 174.816 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . 0.403 ' O ' ' HB2' ' A' ' 117' ' ' ALA . 20.5 m -107.89 46.69 0.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 1.71 110.407 -175.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . 0.403 ' HB2' ' O ' ' A' ' 116' ' ' THR . . . -178.26 172.96 1.48 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.143 . . . . 0.97 109.316 177.34 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 27.6 tttt -61.07 115.89 4.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.116 . . . . 5.3 109.317 -179.896 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.4 p -134.58 83.67 2.05 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.123 . . . . 1.1 110.446 -179.466 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -91.77 -10.83 38.54 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.438 1.086 . . . . 4.2 110.282 -172.416 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 21.4 p90 -92.22 1.65 57.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.98 107.999 -177.451 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.3 mt -110.07 -1.73 17.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.88 109.304 173.333 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 30.6 t70 -63.49 -51.96 63.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 2.37 109.297 -172.035 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -103.07 56.76 0.59 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.461 1.101 . . . . 2.32 110.963 -178.361 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.8 ttpm? -163.5 -49.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 0.784 . . . . 5.26 109.338 -176.792 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -91.84 161.64 14.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 2.32 109.564 -179.303 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 86.4 t -110.21 139.94 31.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.98 109.322 178.014 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . 0.415 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 6.2 t -116.49 134.59 59.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.6 109.309 178.245 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 5.6 p90 -151.61 27.56 0.64 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 3.47 111.039 -177.444 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.27 164.36 36.76 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.532 1.145 . . . . 0.85 110.998 -179.911 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 14.2 ttpp -146.13 140.15 26.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.425 0.721 . . . . 3.27 109.361 179.07 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 40.7 t -75.53 128.67 37.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 1.19 109.334 179.878 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 8.2 ttmm -93.91 -68.71 0.79 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 3.26 109.262 177.629 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 41.2 mt-10 -138.56 155.34 48.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 2.62 110.313 -178.703 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 103.66 1.56 46.45 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.472 1.108 . . . . 0.88 110.978 177.072 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 20.3 ptm -68.35 -16.37 63.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 0.735 . . . . 1.99 111.0 -175.895 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.4 p30 -71.83 -25.87 62.15 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.525 1.14 . . . . 2.92 109.269 179.372 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.4 mm -76.66 -34.02 22.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 1.43 109.34 174.245 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 85.5 t -68.04 -40.8 83.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.98 109.261 178.217 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 3.7 tp10 -60.03 -42.79 95.17 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 3.94 110.332 176.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.51 -39.78 95.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 109.304 178.749 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 34.0 ttp -68.02 -29.34 68.32 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.455 1.097 . . . . 1.56 110.996 -179.509 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -73.22 -45.63 55.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 2.96 110.28 177.646 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 9.6 tpt180 -63.4 -26.53 68.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 6.35 110.241 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 3.6 m-30 -79.94 -5.26 55.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 2.79 110.981 -176.913 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -81.21 -144.22 4.08 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 1.83 110.919 179.041 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 17.1 m -146.8 -85.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 3.28 110.048 179.423 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 15.4 ttm-85 -179.29 -44.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.166 . . . . 8.55 110.258 -176.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 10.0 p30 -65.48 -21.14 66.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 4.29 109.272 -178.768 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 129.74 -40.69 1.64 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.459 1.099 . . . . 2.95 111.052 176.679 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 59.1 mtpt -80.35 168.52 18.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 0.741 . . . . 4.85 109.284 179.027 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 1.4 p -105.25 -179.24 3.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 2.46 110.428 179.126 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 42.5 m -99.26 17.75 19.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 3.93 110.019 175.422 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -158.43 -152.79 0.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.439 1.087 . . . . 6.07 109.356 -178.318 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 52.4 mtmt -124.94 101.05 6.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 4.58 109.31 -175.464 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 18.5 mt -104.12 116.4 47.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.571 1.169 . . . . 1.57 109.268 178.892 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 22.6 p -138.44 154.96 48.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 1.48 110.375 -178.737 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 61.8 mt -88.14 127.83 40.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 2.17 109.287 175.58 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -70.1 -53.59 16.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 1.07 109.3 -175.279 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . 0.478 ' OD2' ' NZ ' ' A' ' 49' ' ' LYS . 6.3 m-20 -147.34 172.87 13.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.173 . . . . 3.21 109.265 -174.677 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 6.0 p -146.21 156.32 43.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 2.67 108.232 -179.871 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -170.48 -173.21 37.57 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.431 1.082 . . . . 1.25 111.0 177.392 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.5 tt0 -138.62 140.63 39.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.437 0.728 . . . . 3.07 110.307 -177.037 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 22.5 mt -101.53 59.48 0.87 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 1.118 . . . . 1.54 109.305 -179.479 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 6.76 110.345 -179.605 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 82.2 m-20 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.359 -0.608 . . . . 2.41 109.359 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 175.54 11.09 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.54 1.811 . . . . 1.46 110.97 178.694 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 39.1 m -132.87 157.45 45.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 1.04 110.331 -171.593 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 29.2 m -134.23 171.43 17.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 1.21 109.369 169.804 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 23.4 p90 -157.73 141.57 15.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 2.78 111.036 175.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 84.4 m-85 -128.68 138.7 52.29 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 3.67 110.999 176.859 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.418 ' HB3' ' HB3' ' A' ' 159' ' ' ALA . 10.9 t0 -93.99 123.52 37.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 2.51 109.32 -176.532 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.496 HD12 ' N ' ' A' ' 10' ' ' ILE . 2.4 mp -96.06 120.75 45.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.415 1.072 . . . . 1.19 109.289 179.453 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -115.87 123.11 47.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.92 109.307 179.194 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 28.8 t -95.53 97.23 6.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.545 1.153 . . . . 1.02 109.322 -179.403 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER 60.22 78.86 0.26 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 2.54 109.275 176.627 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.06 38.26 10.72 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.495 1.122 . . . . 1.5 110.99 176.578 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -148.96 117.71 3.92 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 3.56 110.311 177.505 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 116.39 4.57 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.554 1.818 . . . . 0.97 110.964 -177.092 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 9.2 tp -81.08 -42.2 21.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 2.07 109.326 -177.398 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 153.7 174.72 24.23 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.505 1.128 . . . . 0.97 111.036 177.172 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.0 mtt-85 -107.33 133.59 51.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 0.773 . . . . 5.07 110.287 -178.368 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.401 ' O ' ' CB ' ' A' ' 21' ' ' SER . 56.1 t -89.2 -59.87 2.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 3.41 109.322 -173.49 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.401 ' CB ' ' O ' ' A' ' 20' ' ' VAL . 0.7 OUTLIER 77.55 123.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 1.71 109.947 -178.541 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 24.3 m-85 -127.26 141.32 51.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 2.13 110.958 -177.025 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 31.3 mt-10 -90.16 146.98 23.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 2.49 110.257 176.239 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 22.9 mt -128.46 124.7 36.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.448 1.092 . . . . 2.24 109.366 -177.779 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 76.7 m-85 -80.89 67.72 6.9 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.49 1.119 . . . . 2.24 110.978 178.701 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.5 -26.65 68.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 1.01 109.285 -177.951 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 30.6 t70 -56.85 -33.38 66.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 2.85 109.297 179.047 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.1 mptt -91.21 -43.27 9.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 4.07 109.275 -178.331 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.875 HG21 ' CG ' ' A' ' 129' ' ' PHE . 17.2 m -139.2 78.2 28.82 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 1.33 109.312 -169.743 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -14.95 20.92 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.484 1.781 . . . . 3.01 110.998 -177.811 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 4.0 mmpt? -84.87 -42.02 15.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 7.08 109.321 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.4 m -71.57 -35.72 70.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 1.28 110.332 -179.192 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -68.87 -32.09 71.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.98 109.24 179.333 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 18.3 tt0 -49.59 -40.3 38.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 3.65 110.337 -178.58 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 70.9 m-80 -52.41 -61.75 2.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 2.88 109.319 179.11 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 57.0 m-85 -57.74 -40.91 80.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 3.8 110.96 -177.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 20.1 tpp180 -60.86 -50.65 72.55 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.488 1.117 . . . . 5.27 110.213 -176.122 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -75.58 -36.5 60.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.113 . . . . 1.08 109.242 -171.523 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 62.6 mt -69.93 -25.95 63.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 1.35 109.274 -170.295 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 44.5 t -71.05 -55.85 7.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 3.04 109.921 179.342 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 10.1 t -83.39 -5.24 59.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 2.7 110.362 -173.745 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 68.49 28.23 73.34 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.491 1.12 . . . . 2.48 110.977 177.516 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 35.3 tt0 -52.29 -43.79 64.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 7.58 110.313 -179.41 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.74 -7.34 59.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 4.22 109.257 -171.44 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 121.16 -24.26 7.42 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.454 1.096 . . . . 3.79 111.02 173.087 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.8 p90 -133.59 166.53 22.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.421 0.718 . . . . 2.82 111.015 -175.606 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -170.04 -174.73 38.45 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.447 1.092 . . . . 2.64 111.021 -176.665 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -82.88 62.32 6.4 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.489 0.758 . . . . 6.48 110.973 -178.929 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 3.0 mmtt -124.44 88.13 2.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 3.61 109.283 179.52 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.22 -38.5 0.41 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.469 1.106 . . . . 3.16 110.955 -179.046 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 36.4 t -145.01 158.13 43.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.505 0.768 . . . . 5.14 110.036 178.326 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 37.7 t -112.11 -67.89 0.97 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 7.15 108.263 -175.47 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 22.8 m-85 -135.92 166.38 23.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 8.09 111.016 -175.916 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 43.9 p-80 -147.65 22.92 1.13 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 1.072 . . . . 3.24 109.589 175.014 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -172.33 104.32 0.17 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 4.42 110.308 -178.159 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 6.9 mt -127.55 128.08 69.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.77 109.299 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.406 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 92.5 mt -130.22 120.9 19.31 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.82 109.292 174.842 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . 0.406 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.0 121.56 6.65 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.49 1.784 . . . . 0.91 110.967 -173.148 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 84.68 36.45 11.83 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.469 1.106 . . . . 0.91 111.034 178.138 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.621 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 5.4 t80 -153.21 -61.01 0.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 0.76 . . . . 2.25 110.947 176.349 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.621 ' HG3' ' CG ' ' A' ' 60' ' ' PHE . 0.1 OUTLIER -175.38 175.87 2.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 1.84 111.0 179.503 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 49.9 t -132.43 124.53 28.81 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.145 . . . . 2.74 108.281 171.305 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -108.61 145.55 34.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 6.82 110.299 -175.049 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -130.82 -164.5 11.27 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.497 1.123 . . . . 3.9 111.075 173.785 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 128.52 101.36 1.04 Allowed Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.002 -0.839 . . . . 3.07 111.002 178.102 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.419 0.717 . . . . 5.66 109.302 -179.187 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.4 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.001 -0.37 . . . . 2.33 110.001 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 18.1 pt -102.08 4.15 10.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 2.03 109.235 -179.652 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 49.2 m-85 -119.56 19.65 12.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 3.12 110.976 -175.856 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.423 ' O ' ' HB2' ' A' ' 81' ' ' GLU . . . 102.44 52.27 1.0 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.476 1.11 . . . . 3.7 110.974 176.093 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . 0.423 ' HB2' ' O ' ' A' ' 80' ' ' GLY . 30.6 mt-10 78.43 -49.51 0.46 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.579 0.811 . . . . 3.91 110.259 174.5 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.4 mptt -113.23 -179.1 3.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 4.41 109.328 -179.337 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . 0.46 ' CE2' ' O ' ' A' ' 84' ' ' GLU . 9.1 t80 -162.41 138.11 7.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.521 1.138 . . . . 2.63 110.949 -178.432 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.46 ' O ' ' CE2' ' A' ' 83' ' ' PHE . 39.5 mt-10 -69.74 169.31 13.17 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 3.71 110.338 179.4 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 18.0 m-20 -96.62 141.99 29.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 2.7 109.256 177.474 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.5 tm-20 -82.91 -61.31 1.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 4.27 110.386 -178.089 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 13.2 p30 -172.29 -178.43 2.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 2.67 109.286 179.652 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 68.8 m-85 -132.08 42.07 3.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 1.85 110.984 176.902 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 53.6 mt -61.18 -41.44 89.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.128 . . . . 1.1 109.264 178.459 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 7.0 mp -80.78 167.82 19.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 2.5 109.258 -178.592 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.9 mtpm? -129.92 179.7 5.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.551 1.157 . . . . 3.43 109.296 -174.631 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 1.9 m80 -99.64 86.14 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 2.77 109.594 170.78 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 6.3 p -65.83 -29.02 69.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.563 1.164 . . . . 0.69 110.368 -173.637 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 154.5 -137.57 5.75 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.483 1.114 . . . . 0.47 111.0 179.498 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 151.62 39.37 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.5 1.79 . . . . 0.51 111.018 -177.824 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 79.41 33.6 34.72 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.446 1.091 . . . . 0.76 111.039 177.6 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 4.0 mm -113.29 132.7 61.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 0.743 . . . . 0.81 109.288 -179.594 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.6 tp -98.1 140.36 32.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.451 1.094 . . . . 2.08 109.34 179.331 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . 0.495 ' OG ' ' N ' ' A' ' 100' ' ' MET . 6.2 t -158.18 -177.89 6.89 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.12 . . . . 2.22 109.962 -173.905 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . 0.495 ' N ' ' OG ' ' A' ' 99' ' ' SER . 88.6 mtp -134.73 118.3 16.95 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.437 1.086 . . . . 2.11 110.975 -173.129 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . 0.476 ' HB3' ' CD ' ' A' ' 111' ' ' GLN . . . -73.5 158.26 35.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.69 109.236 178.677 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -146.45 162.88 37.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 2.73 109.257 -175.016 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -131.21 39.02 3.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.7 109.27 -179.17 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 141.05 -176.83 21.37 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.445 1.091 . . . . 1.34 111.019 177.369 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 124.96 9.01 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.496 1.787 . . . . 1.93 110.98 -179.595 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 31.8 m-20 53.78 28.84 8.75 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.42 1.075 . . . . 3.41 109.342 178.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 108' ' ' ASN . 1.8 m -103.72 -6.46 21.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 2.77 110.436 178.758 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 107' ' ' THR . 1.4 m-20 -40.7 113.56 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 3.87 109.277 -177.093 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -74.21 -86.03 0.26 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.52 1.138 . . . . 2.47 110.985 175.218 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 5.1 m -162.78 -93.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.587 0.816 . . . . 2.93 109.955 174.455 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.476 ' CD ' ' HB3' ' A' ' 101' ' ' ALA . 0.5 OUTLIER 38.09 -158.68 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 5.8 110.262 -172.95 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 32.4 p90 -164.85 165.18 20.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 3.65 111.103 166.722 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 55.1 t80 -132.97 110.65 10.41 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.519 1.137 . . . . 5.12 111.002 -170.44 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 14.6 mt -96.07 110.34 24.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 1.0 109.257 174.863 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -87.03 126.35 34.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.566 1.166 . . . . 2.06 108.34 -179.533 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.5 m -109.16 28.13 8.82 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 1.27 110.413 178.061 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.37 178.85 2.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.57 109.262 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 16.0 tttm -85.8 120.31 27.08 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.476 1.11 . . . . 3.81 109.277 -178.244 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 74.0 p -132.42 89.21 2.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.459 1.099 . . . . 1.06 110.398 176.77 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.5 pm0 -80.54 -12.75 59.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.102 . . . . 3.36 110.284 -173.465 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 10.8 p90 -91.31 1.3 57.21 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.994 -1.113 . . . . 1.16 107.994 -177.404 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 41.1 mt -124.36 24.18 8.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 1.49 109.37 175.323 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -80.63 -53.08 6.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 3.05 109.308 -172.584 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -104.55 61.81 0.39 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.531 1.144 . . . . 2.0 111.033 -172.079 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.7 tppt? -164.06 -51.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 0.741 . . . . 5.35 109.341 -176.644 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 2.2 m-70 -89.24 -1.57 58.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.429 1.081 . . . . 3.87 109.551 -166.336 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . 0.574 HG13 ' CE2' ' A' ' 129' ' ' PHE . 92.7 t 64.84 138.55 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.91 109.344 177.907 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . 0.55 ' O ' ' CD1' ' A' ' 129' ' ' PHE . 17.9 t -131.83 118.99 40.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.94 109.268 175.648 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.875 ' CG ' HG21 ' A' ' 29' ' ' VAL . 16.3 m-85 -150.76 34.0 0.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 8.38 110.988 -178.88 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.69 169.36 42.43 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.497 1.123 . . . . 0.8 110.97 176.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 8.5 pttp -155.76 166.33 33.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 3.22 109.318 178.85 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 64.2 t -76.84 144.97 10.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.534 1.146 . . . . 0.97 109.301 176.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . 0.433 ' NZ ' ' OE1' ' A' ' 134' ' ' GLU . 27.4 tptp -80.71 -84.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 4.2 109.331 178.476 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . 0.433 ' OE1' ' NZ ' ' A' ' 133' ' ' LYS . 44.2 mt-10 -148.86 54.34 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 3.88 110.247 -177.015 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -142.04 29.21 2.21 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.535 1.147 . . . . 0.97 110.994 -176.371 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 88.7 mmm -63.32 -23.61 67.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 0.785 . . . . 1.83 110.98 178.461 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 16.6 t-20 -62.15 -39.52 92.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 3.23 109.341 179.56 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . 0.499 HD12 ' N ' ' A' ' 138' ' ' ILE . 1.8 mp -75.31 -34.85 31.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 1.29 109.288 -178.333 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 54.0 t -65.29 -39.35 85.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.578 1.174 . . . . 1.17 109.332 177.255 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 14.4 tp10 -74.67 -32.38 62.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 3.46 110.301 -178.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.12 -59.77 4.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.118 . . . . 0.89 109.394 -179.282 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 11.4 ptt? -62.24 -22.06 65.66 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.431 1.082 . . . . 2.44 111.002 -174.463 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -62.98 -39.0 93.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.133 . . . . 3.55 110.35 176.656 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 73.0 mmt-85 -77.7 -25.52 49.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 6.82 110.318 -174.84 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -74.75 -14.69 60.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 2.79 110.954 177.346 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -87.54 -158.04 32.26 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.549 1.156 . . . . 1.62 111.039 174.613 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 99.2 p -159.32 164.33 34.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 0.769 . . . . 3.07 109.971 -179.606 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 4.3 ttt85 -86.04 -14.03 45.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 10.6 110.269 -174.334 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -81.42 -22.31 38.32 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.53 1.144 . . . . 3.85 109.299 -175.578 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 143.97 77.1 0.03 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.473 1.108 . . . . 2.82 110.999 174.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 77.11 167.77 0.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 0.744 . . . . 4.05 109.233 162.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 14.3 t -67.84 -173.65 0.37 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 2.99 110.431 178.424 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 46.2 p -148.69 52.35 0.99 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 4.26 110.022 -174.179 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -138.75 -103.49 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 5.39 109.288 174.436 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 3.0 ptmm? -166.32 70.96 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 5.02 109.344 -178.572 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 14.6 tt -75.27 129.79 36.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.579 1.174 . . . . 2.53 109.274 177.642 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -143.91 162.49 35.99 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.529 1.143 . . . . 2.48 110.345 -176.711 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 12.0 mt -89.31 125.77 42.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 1.37 109.28 176.132 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . 0.418 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . . . -63.33 -48.36 78.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 1.27 109.303 178.726 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -170.52 161.11 7.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 3.67 109.359 176.323 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 56.0 m -92.08 167.73 11.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 1.91 108.263 178.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -148.32 140.92 8.66 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.529 1.143 . . . . 1.86 111.036 -174.383 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 28.0 tt0 -134.64 124.33 25.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 0.776 . . . . 3.4 110.265 -177.518 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 9.0 mt -116.73 87.22 2.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 2.23 109.328 176.653 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.154 . . . . 5.6 110.349 -178.926 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 76.0 m-20 . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.27 -0.641 . . . . 2.4 109.27 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 131.27 14.12 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.462 1.77 . . . . 1.44 110.988 -178.579 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.3 m -87.21 163.46 16.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.092 . . . . 1.16 110.432 -171.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 13.7 m -134.53 161.85 39.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.473 1.108 . . . . 1.22 109.352 167.727 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 6.1 p90 -127.37 146.61 50.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 2.57 110.969 -177.111 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -137.67 110.49 7.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 3.29 110.928 175.493 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -85.82 136.91 33.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 2.8 109.287 -174.766 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 10.3 mm -105.5 147.01 11.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.406 1.066 . . . . 1.31 109.305 -175.247 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -140.64 101.74 4.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 1.07 109.252 177.352 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 74.2 t -78.98 95.27 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 1.21 109.352 178.128 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . 0.414 ' OD2' ' NZ ' ' A' ' 155' ' ' LYS . 4.2 m-20 46.52 83.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 2.87 109.27 -178.308 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.0 42.48 15.79 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.512 1.132 . . . . 1.33 110.967 175.659 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.6 tm-20 -154.89 115.34 2.39 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.495 0.762 . . . . 3.67 110.261 178.377 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 105.4 2.08 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.571 1.827 . . . . 1.18 111.007 -177.1 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 45.8 tp -76.86 -43.42 36.12 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.557 1.16 . . . . 2.18 109.299 -179.272 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 175.21 -161.3 30.45 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.458 1.099 . . . . 1.19 110.919 -178.725 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 10.4 ttp85 -152.21 129.88 11.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 0.791 . . . . 4.69 110.295 -174.55 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 10.6 t -108.08 150.5 10.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.145 . . . . 2.03 109.277 -176.21 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 88.8 p -131.73 147.61 52.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 2.13 109.973 -178.692 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 20.0 m-85 -133.3 121.71 22.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 2.22 111.077 179.391 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.9 pt-20 -58.03 -26.38 62.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.508 1.13 . . . . 3.61 110.273 -176.461 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.8 mt 56.17 112.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.499 1.124 . . . . 2.17 109.219 -172.037 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 19.2 m-85 -76.73 74.49 3.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 2.43 110.969 177.043 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.83 -24.67 55.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.589 1.181 . . . . 1.07 109.355 -179.147 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 36.1 t0 -91.93 43.73 1.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 2.72 109.307 -178.433 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.9 mttt -167.04 -50.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 3.75 109.327 178.828 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -136.35 77.72 46.82 Favored Pre-proline 0 C--N 1.324 -0.535 0 O-C-N 124.493 1.12 . . . . 1.11 109.329 177.845 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.94 -37.25 2.15 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 2.56 110.964 -175.318 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.41 -24.14 64.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.093 . . . . 5.2 109.264 -173.863 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 17.6 m -88.93 -43.98 10.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 1.09 110.38 177.203 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.11 -35.09 72.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 1.24 109.306 -179.427 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -51.2 -39.76 57.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 3.16 110.256 -178.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 28.2 t-20 -51.16 -49.6 60.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 1.164 . . . . 4.19 109.251 -178.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 7.5 t80 -74.86 -42.86 57.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 3.79 111.02 -177.768 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 16.4 tpt180 -54.43 -43.44 71.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 4.97 110.296 -176.04 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -77.12 -43.01 35.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.502 1.126 . . . . 1.03 109.361 -173.254 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 90.9 mt -71.65 -19.19 62.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.428 1.08 . . . . 1.58 109.286 -173.148 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 39.1 m -55.52 -54.9 38.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 2.36 110.021 179.349 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 12.2 t -98.3 -11.63 22.37 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.434 1.084 . . . . 3.47 110.408 179.578 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 80.64 22.38 62.15 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.498 1.124 . . . . 2.57 111.035 173.415 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.32 78.52 0.25 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.561 0.801 . . . . 7.43 110.298 176.69 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.5 mmtt -177.57 -41.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.598 1.186 . . . . 4.38 109.298 -173.687 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 154.59 -32.08 0.69 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.524 1.14 . . . . 4.08 111.009 -177.253 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 14.2 p90 -149.73 171.78 16.16 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.516 0.774 . . . . 3.48 111.057 176.647 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -172.52 -170.2 36.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.531 1.144 . . . . 3.06 111.013 -177.146 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 5.5 m-85 -89.96 67.48 7.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 0.755 . . . . 7.32 111.046 -177.353 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.71 44.14 2.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 3.25 109.325 177.074 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -177.69 48.43 0.1 OUTLIER Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.501 1.126 . . . . 3.25 111.002 -178.447 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 55.0 p -154.86 165.81 35.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.422 0.719 . . . . 3.99 109.984 178.698 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . 0.615 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 6.3 p -142.44 123.24 14.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.09 . . . . 4.44 108.271 -176.566 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.615 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 38.2 p90 42.08 -172.15 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.488 1.117 . . . . 8.07 110.912 -177.179 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 13.7 t60 -167.58 -58.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 3.47 109.651 179.151 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 35.8 ttt85 -170.75 116.38 0.47 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.568 1.168 . . . . 4.79 110.328 174.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . 0.532 HD12 HG21 ' A' ' 152' ' ' THR . 4.8 mt -127.47 112.15 27.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.58 1.175 . . . . 1.45 109.26 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 48.8 mt -104.67 131.98 21.34 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 1.03 109.355 178.336 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 106.26 2.23 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.458 1.767 . . . . 1.12 111.007 178.639 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 95.75 44.9 3.03 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.557 1.161 . . . . 1.25 111.002 175.036 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.408 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 7.2 t80 -158.96 -63.33 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.763 . . . . 2.0 111.054 173.596 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.408 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -161.64 160.03 28.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 1.45 110.993 177.009 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 80.6 m -141.5 142.01 33.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 3.57 108.271 -173.125 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . 0.534 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 27.5 tp60 -170.72 -133.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.095 . . . . 7.57 110.297 176.733 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 137.75 158.76 7.95 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.521 1.138 . . . . 3.61 110.946 -174.778 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 84.7 138.16 4.02 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 3.91 111.027 -178.853 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 18.5 p-10 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.521 0.777 . . . . 5.47 109.342 -174.909 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.5 p . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.005 -0.369 . . . . 2.74 110.005 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 7.4 pt -79.48 -16.73 13.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 2.71 109.33 -179.617 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 94.1 m-85 -97.95 -8.34 28.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 3.06 110.99 179.158 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 149.17 -106.48 0.33 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.496 1.123 . . . . 2.27 111.003 -178.047 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -108.7 -32.6 7.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 0.76 . . . . 3.38 110.293 175.13 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.2 ptmt -151.9 173.09 15.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 6.02 109.288 -177.687 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 36.4 p90 -160.98 166.72 27.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.582 1.176 . . . . 2.44 111.045 174.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 4.9 pm0 -66.03 178.38 1.14 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 3.17 110.359 -173.584 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 17.6 t0 -99.13 173.88 6.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 3.27 109.294 178.501 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -107.61 -72.76 0.71 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 4.48 110.278 176.199 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -178.67 163.92 1.53 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 2.93 109.244 177.659 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 52.0 m-85 -102.62 47.9 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 2.24 110.984 178.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 47.3 mt -64.11 -27.46 42.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 1.07 109.314 176.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.435 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.8 mm? -81.13 170.61 15.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 2.44 109.225 179.472 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -138.78 179.5 6.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 3.46 109.315 177.856 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . 0.574 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 8.3 m170 -113.98 86.45 2.41 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.451 1.094 . . . . 2.24 109.685 178.295 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -70.34 -32.54 70.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.81 110.388 -172.356 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 158.55 -143.38 9.26 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.575 1.172 . . . . 0.54 110.92 -177.727 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.87 27.2 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.523 1.802 . . . . 0.8 110.947 179.349 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.94 43.05 3.94 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.51 1.131 . . . . 1.11 111.013 -173.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.6 mm -134.89 114.49 17.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 0.78 . . . . 0.79 109.289 -176.654 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 14.6 tp -82.22 88.26 6.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.574 1.171 . . . . 1.87 109.282 178.733 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . 0.476 ' OG ' ' N ' ' A' ' 100' ' ' MET . 21.4 t -86.02 -173.82 4.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 1.55 110.008 -178.616 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . 0.476 ' N ' ' OG ' ' A' ' 99' ' ' SER . 0.9 OUTLIER -141.45 137.62 32.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.419 1.074 . . . . 2.72 111.016 -170.881 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -98.96 140.85 32.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.539 1.149 . . . . 1.59 109.324 -179.456 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 22.8 p-10 -149.07 133.23 17.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.115 . . . . 3.01 109.316 -177.422 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -87.46 50.57 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 1.4 109.329 -179.823 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 115.68 -176.86 16.81 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 1.19 111.021 178.016 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 136.98 20.98 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.512 1.796 . . . . 1.99 111.046 -179.367 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 5.5 m120 57.33 30.36 18.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 4.31 109.26 179.816 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 99.0 m -128.88 79.87 1.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 2.71 110.409 177.434 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 71.6 m-80 -113.64 176.12 5.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.148 . . . . 3.83 109.253 -175.881 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -170.76 -79.26 0.05 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.463 1.102 . . . . 2.1 110.971 177.061 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . 0.517 ' O ' ' C ' ' A' ' 111' ' ' GLN . 88.1 p -161.72 -105.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 0.736 . . . . 3.29 110.008 171.468 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.517 ' C ' ' O ' ' A' ' 110' ' ' SER . 72.0 mt-30 29.47 73.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 4.39 110.29 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . 0.454 ' O ' ' HG2' ' A' ' 63' ' ' GLN . 21.8 p90 -92.2 -178.99 5.12 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.529 1.143 . . . . 2.71 111.007 -179.389 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.534 ' HA ' ' HB2' ' A' ' 63' ' ' GLN . 95.6 m-85 -158.89 165.37 34.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 5.25 110.968 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 5.0 mt -109.73 121.58 62.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 1.52 109.259 168.44 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 61.1 m -79.61 83.18 5.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.155 . . . . 1.76 108.351 178.169 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . 0.567 ' O ' ' HB2' ' A' ' 117' ' ' ALA . 91.8 m -78.6 58.33 2.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 1.77 110.525 178.617 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . 0.567 ' HB2' ' O ' ' A' ' 116' ' ' THR . . . 172.62 174.3 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.72 109.262 179.088 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.61 80.18 9.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 3.66 109.286 -178.179 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 39.2 p -87.5 95.74 10.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.86 110.37 177.168 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 30.3 tt0 -86.8 -24.42 25.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 3.48 110.286 -171.279 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 40.4 p90 -88.72 -1.68 58.2 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.939 -1.134 . . . . 0.96 107.939 -170.48 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 64.0 mt -104.94 -11.09 16.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.84 109.32 176.6 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . 0.574 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 13.6 t70 -60.74 -52.03 66.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 2.28 109.328 -171.25 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -98.23 57.02 1.05 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.54 1.15 . . . . 2.44 110.965 -175.333 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -166.66 -52.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 0.747 . . . . 5.37 109.239 -179.299 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 85.1 m-70 -96.63 168.69 10.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.6 1.187 . . . . 2.34 109.614 -172.058 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 12.4 t -109.2 143.56 19.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.92 109.302 -170.386 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 5.0 t -122.81 132.15 71.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.86 109.322 172.019 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 52.7 p90 -140.45 17.46 2.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.143 . . . . 3.62 110.91 -172.638 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -166.88 163.55 37.15 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.439 1.087 . . . . 0.7 110.945 -179.25 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 16.9 ttmm -143.01 142.17 31.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 0.781 . . . . 4.41 109.302 175.24 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 42.6 t -74.74 118.29 20.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.83 109.322 -175.622 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -80.36 -60.56 2.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 4.59 109.297 177.584 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 24.6 mt-10 -134.11 157.9 44.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.388 1.055 . . . . 2.98 110.278 176.138 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 108.18 2.47 33.64 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.56 1.162 . . . . 0.86 110.994 178.037 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.45 -39.08 60.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 0.766 . . . . 1.67 110.934 178.028 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 15.6 p-10 -66.19 -34.71 78.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 3.39 109.333 -178.437 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 51.6 mm -69.11 -40.29 80.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 1.38 109.266 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 75.0 t -67.94 -39.84 82.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 1.6 109.313 179.258 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -64.24 -36.76 85.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 4.63 110.334 -178.649 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -71.58 -41.89 68.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 1.98 109.308 178.425 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 29.7 ttp -60.0 -30.48 69.17 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 1.82 111.004 -179.502 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -59.83 -38.2 81.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.158 . . . . 4.74 110.289 -174.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.81 23.34 9.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 6.18 110.29 -171.647 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -128.02 22.12 6.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 4.04 111.008 167.232 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -118.27 -165.32 13.35 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.5 1.125 . . . . 1.67 110.99 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 12.8 t -176.77 171.61 2.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 0.743 . . . . 3.58 109.986 -175.225 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 34.1 ptt-85 -81.23 -7.38 59.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 7.24 110.269 -176.146 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 44.7 p-10 -72.58 -11.33 60.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 3.8 109.262 -176.549 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 84.66 29.31 29.87 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.512 1.133 . . . . 3.44 110.945 178.594 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -144.0 162.0 37.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.54 0.788 . . . . 3.66 109.278 175.84 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . 0.562 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.1 OUTLIER -151.23 142.41 23.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.464 1.102 . . . . 4.45 110.462 -175.189 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . 0.562 ' C ' ' O ' ' A' ' 152' ' ' THR . 92.8 p 27.16 57.42 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 7.01 109.997 178.121 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.05 -83.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.493 1.12 . . . . 4.39 109.251 179.188 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . 0.414 ' NZ ' ' OD2' ' A' ' 13' ' ' ASP . 7.8 mtmp? -141.63 105.11 4.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 4.49 109.24 -172.476 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 5.4 mt -86.66 108.48 17.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.15 . . . . 1.86 109.282 170.864 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -104.77 156.56 17.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 1.89 110.375 -176.812 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 43.2 mt -94.5 118.78 41.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 2.09 109.334 179.599 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -67.05 -58.88 4.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 1.13 109.339 177.085 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 -178.35 158.08 1.1 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.471 1.107 . . . . 3.02 109.28 176.543 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -142.58 178.78 7.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 2.29 108.335 177.514 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 137.24 76.28 0.07 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 3.01 110.993 167.051 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.8 tt0 72.42 144.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 0.785 . . . . 3.26 110.271 155.852 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 9.1 mt -111.96 113.77 26.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.583 1.177 . . . . 1.64 109.311 169.147 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 6.37 110.271 -179.416 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 15.8 m120 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.297 -0.631 . . . . 3.43 109.297 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 148.97 35.93 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.421 1.748 . . . . 1.72 110.983 174.907 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.3 m -127.5 129.61 47.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 1.1 110.358 179.522 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.5 m -103.17 156.23 5.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.76 109.293 -177.679 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 13.8 t80 -116.14 148.95 39.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 3.47 111.021 -168.126 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 47.5 m-85 -156.45 153.63 29.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 3.12 111.0 176.533 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.524 ' C ' HD12 ' A' ' 10' ' ' ILE . 11.3 t70 -138.94 135.43 34.38 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.509 1.131 . . . . 2.26 109.271 177.426 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.558 HD12 ' N ' ' A' ' 10' ' ' ILE . 1.9 mp -103.67 143.22 15.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.155 . . . . 0.99 109.294 -178.345 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -128.81 122.49 30.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.567 1.167 . . . . 0.88 109.254 176.606 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.466 ' CG2' HD23 ' A' ' 17' ' ' LEU . 53.5 t -103.34 97.37 5.51 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.575 1.172 . . . . 1.3 109.323 178.334 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 51.64 84.19 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 2.5 109.286 178.821 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 48.13 39.72 20.13 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.487 1.117 . . . . 1.47 110.944 173.538 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -151.26 121.71 3.69 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.476 0.751 . . . . 2.7 110.313 176.62 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 116.26 4.53 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.445 1.761 . . . . 1.19 110.986 179.673 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.466 HD23 ' CG2' ' A' ' 12' ' ' VAL . 0.2 OUTLIER -68.59 -44.29 74.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 2.2 109.289 -178.769 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 145.39 -161.4 28.18 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.533 1.146 . . . . 1.19 111.01 177.468 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.448 ' NH2' ' OG ' ' A' ' 21' ' ' SER . 3.1 ttt-85 -84.88 142.51 29.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.53 0.783 . . . . 9.82 110.297 -170.344 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 76.1 t -137.5 141.57 39.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 2.53 109.292 166.443 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.448 ' OG ' ' NH2' ' A' ' 19' ' ' ARG . 86.7 p -148.03 150.05 33.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.488 1.118 . . . . 1.77 110.059 179.125 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 16.5 m-85 -130.44 133.19 46.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.17 . . . . 2.17 110.948 177.91 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -93.19 128.07 39.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 4.38 110.233 177.942 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 45.8 mt -101.09 157.11 17.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 2.15 109.332 -171.953 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 16.3 m-85 -105.74 65.48 0.71 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 2.67 111.035 175.775 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -60.33 -29.85 69.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.95 109.308 -177.575 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.3 t70 -61.94 -41.79 98.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.467 1.104 . . . . 2.03 109.334 -178.114 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -87.24 -42.58 12.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 3.68 109.319 -174.104 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -136.37 92.25 15.7 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.118 . . . . 0.99 109.264 -175.627 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -172.94 1.4 Allowed 'Trans proline' 0 C--N 1.361 1.224 0 O-C-N 124.468 1.773 . . . . 3.4 110.937 164.368 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 7.0 ttmt 73.44 -67.32 0.27 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 4.86 109.309 177.7 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 87.5 m -66.69 -53.83 29.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 1.54 110.442 179.047 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.46 -37.85 79.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.095 . . . . 1.06 109.272 178.396 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -63.48 -47.19 82.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.15 . . . . 4.12 110.312 -178.632 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -56.22 -47.05 79.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 3.17 109.296 178.663 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -62.16 -42.91 99.72 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.466 1.104 . . . . 3.34 110.997 -177.731 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 3.6 tmm_? -63.56 -39.42 94.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 4.17 110.311 177.721 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -68.04 -36.13 79.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.99 109.271 -175.503 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.417 HD13 ' HE1' ' A' ' 48' ' ' TYR . 34.5 mt -70.52 -35.61 73.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 1.27 109.332 177.499 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 73.8 m -66.48 -48.8 68.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 2.56 110.043 -177.087 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 6.0 t -85.54 -17.73 35.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 2.36 110.404 -177.775 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 73.37 27.57 67.63 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.478 1.111 . . . . 2.42 110.96 170.376 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . 0.429 ' CG ' ' O ' ' A' ' 43' ' ' GLU . 11.2 pt-20 -78.13 108.91 11.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 0.752 . . . . 7.92 110.319 175.554 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.419 ' HB3' ' O ' ' A' ' 43' ' ' GLU . 10.4 ttpt 82.94 -48.71 0.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.08 . . . . 3.37 109.31 171.828 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . 0.658 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -107.73 34.39 5.68 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.449 1.093 . . . . 4.93 110.946 -168.73 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.658 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 38.5 p90 46.7 -174.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 0.755 . . . . 2.85 111.001 174.331 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -151.7 176.99 29.85 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.514 1.134 . . . . 2.62 110.96 -178.574 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . 0.417 ' HE1' HD13 ' A' ' 39' ' ' LEU . 18.4 m-85 -104.98 71.67 0.97 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 8.25 111.004 -174.75 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 10.0 ttmm -97.07 97.06 8.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 2.85 109.285 178.428 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 117.2 -5.03 17.96 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.508 1.13 . . . . 3.06 110.991 178.874 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 35.6 t -61.09 157.74 15.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 4.68 110.01 178.71 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 8.5 m -119.85 149.86 41.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.433 1.083 . . . . 3.77 108.288 -176.652 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 59.0 m-85 -78.81 114.86 18.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.584 1.177 . . . . 7.38 110.959 176.086 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 46.0 p-80 -83.44 -10.06 58.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.098 . . . . 3.56 109.612 -164.462 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 9.4 tpp180 -157.67 126.89 5.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 4.11 110.297 -179.42 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 19.3 mt -135.75 129.69 48.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.98 109.291 176.333 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.403 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 28.1 mt -127.54 125.56 23.86 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.582 1.176 . . . . 1.33 109.273 176.873 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . 0.403 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.4 Cg_endo -75.04 116.66 4.65 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.445 1.761 . . . . 0.85 110.964 179.757 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 87.98 42.59 5.93 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.542 1.152 . . . . 0.78 110.957 176.955 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -165.55 -64.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 0.767 . . . . 2.35 110.953 178.082 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.451 ' C ' ' SD ' ' A' ' 61' ' ' MET . 3.9 tmm? -155.28 144.6 21.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 1.52 110.928 -167.453 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . 0.564 ' O ' ' HB2' ' A' ' 63' ' ' GLN . 0.1 OUTLIER -149.76 98.17 2.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 1.99 108.234 -179.901 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . 0.564 ' HB2' ' O ' ' A' ' 62' ' ' CYS . 1.5 tp60 178.68 -154.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.461 1.1 . . . . 8.21 110.311 152.02 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 144.37 156.14 6.71 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.494 1.121 . . . . 2.39 111.016 -172.134 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -168.24 95.93 0.12 Allowed Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.953 -0.859 . . . . 2.54 110.953 -176.096 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 33.0 m-20 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.437 0.727 . . . . 5.34 109.308 172.647 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . 0.407 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 40.5 t . . . . . 0 N--CA 1.451 -0.378 0 N-CA-C 110.02 -0.363 . . . . 1.92 110.02 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . 0.407 ' N ' ' OG ' ' A' ' 77' ' ' SER . 0.2 OUTLIER -92.19 -29.53 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 2.93 109.248 -177.679 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 42.5 m-85 -95.11 -9.9 32.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 3.16 110.994 -179.591 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 169.1 -129.73 1.92 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.505 1.128 . . . . 2.99 111.018 179.638 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.3 tt0 -93.35 -43.63 8.69 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 0.77 . . . . 3.25 110.318 173.151 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.4 mttp -134.48 175.86 9.14 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 5.08 109.303 176.095 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 10.8 p90 -167.44 159.08 12.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 3.43 111.0 176.416 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -57.06 160.95 3.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 3.46 110.362 -172.277 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -83.49 -173.75 4.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 3.62 109.228 177.484 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 7.0 mm-40 -109.53 -79.33 0.58 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.557 1.161 . . . . 3.3 110.274 178.325 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.7 p30 178.57 170.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 2.11 109.277 -175.949 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 28.3 m-85 -109.92 42.22 1.56 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.085 . . . . 2.32 111.009 178.752 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 76.6 mt -62.75 -33.24 58.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 1.3 109.299 178.309 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.427 HD22 ' N ' ' A' ' 90' ' ' LEU . 3.1 mm? -84.38 176.22 8.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 2.52 109.294 -179.19 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 61.4 pttt -142.51 177.06 8.54 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.435 1.084 . . . . 5.16 109.283 176.554 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . 0.611 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 10.1 m170 -108.2 101.38 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 2.29 109.646 179.887 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 11.6 p -78.74 -39.86 35.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.85 110.366 -177.484 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 170.09 -145.88 9.51 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.493 1.121 . . . . 0.6 110.991 -176.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 164.16 33.88 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.51 1.795 . . . . 0.63 110.987 -179.866 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 72.72 32.0 61.96 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.482 1.114 . . . . 0.98 111.018 -179.049 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.0 mm -124.08 133.93 67.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.553 0.796 . . . . 1.13 109.306 -177.202 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -95.38 102.2 13.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 3.25 109.245 -170.36 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 67.3 m -114.66 166.94 11.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 2.5 110.0 -175.922 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -112.41 178.54 4.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 1.58 110.969 -179.521 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -139.38 139.98 37.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.75 109.26 173.121 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -148.33 145.35 28.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 3.5 109.294 -175.895 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -97.49 17.47 17.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 1.12 109.372 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 152.56 179.04 27.81 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.504 1.127 . . . . 1.39 110.99 179.733 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 136.69 20.76 Favored 'Trans proline' 0 C--N 1.362 1.24 0 O-C-N 124.513 1.796 . . . . 1.78 110.988 178.45 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 60.48 26.93 16.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.543 1.152 . . . . 5.22 109.327 178.541 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.1 m -118.48 -1.35 11.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 2.81 110.403 176.815 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 4.6 p-10 -76.35 145.92 39.14 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.532 1.145 . . . . 3.75 109.257 -177.314 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -135.24 -73.27 0.07 OUTLIER Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.457 1.098 . . . . 2.31 111.01 178.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . 0.438 ' OG ' ' N ' ' A' ' 111' ' ' GLN . 98.9 p -142.91 -107.89 0.13 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 0.764 . . . . 3.47 109.963 175.192 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.715 ' O ' ' CG ' ' A' ' 112' ' ' PHE . 27.2 mm-40 68.23 -70.61 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 4.33 110.299 177.719 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . 0.715 ' CG ' ' O ' ' A' ' 111' ' ' GLN . 18.1 p90 44.51 176.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 3.35 111.012 -176.545 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.522 ' CG ' ' O ' ' A' ' 112' ' ' PHE . 11.4 m-85 173.53 119.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 5.45 110.979 -157.048 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 15.3 mt -94.29 104.93 16.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 1.26 109.293 -172.964 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 24.3 p -61.01 116.63 4.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 2.34 108.352 176.336 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -93.62 14.4 19.07 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.447 1.092 . . . . 1.48 110.438 178.803 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -162.14 171.47 17.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.77 109.306 178.695 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 50.4 tttp -68.72 124.55 23.96 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.453 1.096 . . . . 3.89 109.301 -178.711 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 2.0 p -126.53 97.12 4.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 1.05 110.393 -179.826 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -92.25 -16.65 25.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 4.51 110.38 -169.915 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 35.1 p90 -98.53 2.07 47.18 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.962 -1.125 . . . . 1.56 107.962 -174.549 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 44.5 mt -116.32 1.79 13.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.93 109.322 177.83 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . 0.611 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 12.9 t70 -59.19 -57.63 12.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 2.8 109.276 -171.083 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -93.63 64.65 1.82 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.57 1.169 . . . . 2.0 111.004 -171.596 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -175.02 -49.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 0.752 . . . . 6.44 109.28 -177.236 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -77.88 -21.62 51.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 3.73 109.583 -166.241 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 3.6 t 64.81 131.62 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.506 1.129 . . . . 0.9 109.269 178.045 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . 0.4 ' CG2' ' NE2' ' A' ' 92' ' ' HIS . 4.1 t -120.98 135.67 60.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.59 109.302 177.784 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 34.4 p90 -146.94 26.36 1.11 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 3.43 111.0 -173.519 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 171.16 -178.74 43.4 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.505 1.128 . . . . 0.83 111.0 177.119 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -153.86 161.74 41.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 0.762 . . . . 3.65 109.276 178.458 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 21.6 t -89.9 139.69 17.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.444 1.09 . . . . 0.73 109.337 -174.69 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 31.3 ttpt -135.72 98.61 3.96 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.478 1.111 . . . . 3.11 109.318 -179.32 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 25.6 mt-10 63.45 100.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 2.73 110.335 178.946 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 152.9 -22.47 0.8 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.49 1.119 . . . . 0.79 111.042 -172.353 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 72.0 mmm -47.83 -35.24 9.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.566 0.803 . . . . 2.67 110.979 178.54 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.7 t30 -62.27 -41.31 98.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 3.18 109.254 -178.773 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 28.7 mm -69.96 -35.85 66.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 1.49 109.263 -179.133 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 61.4 t -67.42 -37.88 79.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.419 1.074 . . . . 1.13 109.306 177.569 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 10.6 tp10 -68.45 -36.67 79.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.424 1.077 . . . . 3.81 110.272 -178.538 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.75 -45.36 89.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.092 . . . . 1.17 109.31 -175.924 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 10.6 ptt? -83.45 -14.78 51.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 1.65 110.977 -177.182 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -73.72 -40.02 63.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 2.41 110.266 176.691 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -76.99 -4.87 46.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 7.86 110.274 -174.601 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -99.28 2.9 45.94 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.427 1.079 . . . . 2.8 111.022 178.773 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -93.67 -155.17 31.65 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.445 1.091 . . . . 1.5 110.942 -179.841 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 96.2 p -142.72 -79.08 0.23 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 0.753 . . . . 4.08 109.999 -179.252 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 8.5 ptt85 -175.34 -56.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 7.07 110.255 170.43 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 4.9 p-10 -104.36 9.83 35.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 5.1 109.263 -174.321 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . 0.513 ' O ' ' CB ' ' A' ' 151' ' ' LYS . . . -116.53 -47.91 0.48 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.553 1.158 . . . . 2.85 110.994 -164.564 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . 0.513 ' CB ' ' O ' ' A' ' 150' ' ' GLY . 0.0 OUTLIER 85.55 126.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.563 0.802 . . . . 4.18 109.336 -171.834 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 30.4 p 46.78 -166.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 2.77 110.399 173.821 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 71.9 p -155.51 22.56 0.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.17 . . . . 3.24 110.047 169.803 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 33.2 mttm -155.34 -97.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 4.4 109.298 -175.154 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 39.6 ttpt -164.02 87.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 4.82 109.31 -176.443 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 12.5 mt -108.96 116.06 51.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 1.69 109.35 -179.196 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 30.3 p -132.93 165.35 24.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 1.53 110.41 -177.244 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 86.6 mt -81.56 131.95 32.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.501 1.126 . . . . 1.43 109.269 176.242 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -83.3 -50.03 8.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.87 109.313 -176.484 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -157.7 168.84 26.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 3.8 109.348 -177.49 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 33.9 m -137.69 173.44 11.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.562 1.164 . . . . 1.77 108.246 -178.703 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 168.13 -166.42 39.46 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.541 1.151 . . . . 1.52 110.949 177.259 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 43.7 tt0 -137.58 128.48 27.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 0.762 . . . . 3.56 110.354 177.452 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 10.8 mt -90.31 61.77 5.16 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.621 1.2 . . . . 2.14 109.25 177.768 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 21.4 tt0 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.577 1.173 . . . . 6.23 110.311 -177.291 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 30.8 m120 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.289 -0.634 . . . . 2.74 109.289 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 147.68 34.49 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.468 1.772 . . . . 1.48 110.978 177.62 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 37.5 m -118.78 148.72 42.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 1.11 110.447 -176.147 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.4 HG11 ' HG3' ' A' ' 37' ' ' ARG . 24.9 m -127.92 164.57 29.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 1.47 109.31 -179.511 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 40.2 p90 -128.52 150.58 50.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 2.25 111.004 -178.732 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -138.67 116.85 11.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.426 1.079 . . . . 3.48 110.988 -179.04 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -94.33 127.5 40.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 2.11 109.272 -178.494 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.483 HG21 ' SD ' ' A' ' 142' ' ' MET . 21.8 mm -109.41 143.44 19.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.58 109.295 -176.173 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -134.82 120.66 19.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.87 109.308 173.521 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 67.1 t -92.0 91.6 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 1.56 109.298 -179.364 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 51.13 88.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 3.87 109.35 -177.371 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.26 45.24 8.03 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.473 1.108 . . . . 1.76 111.038 177.127 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -153.74 97.92 2.67 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.502 0.766 . . . . 5.03 110.278 178.214 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 112.24 3.51 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.435 1.755 . . . . 1.28 110.956 -178.603 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -72.11 -45.87 58.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.432 1.082 . . . . 1.96 109.255 179.023 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 160.63 -174.35 37.29 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.558 1.161 . . . . 0.68 111.032 178.805 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -104.77 128.13 52.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 0.794 . . . . 5.01 110.287 -176.212 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 21.5 t -100.62 155.38 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.589 1.181 . . . . 2.11 109.296 -178.179 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 22.7 m -123.87 139.16 54.24 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.581 1.176 . . . . 1.52 110.048 176.089 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 -133.58 131.45 39.7 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 2.14 111.044 -178.456 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 33.3 mt-10 -91.19 152.41 20.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 2.08 110.25 175.676 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -139.76 106.69 5.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 2.72 109.326 -178.563 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 55.9 m-85 -69.21 82.02 0.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.58 1.175 . . . . 2.26 111.027 -174.745 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -84.55 50.69 1.94 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 2.09 109.296 177.744 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -113.14 -50.74 2.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 2.96 109.361 -179.584 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.7 ptpp? -115.26 -7.88 12.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.133 . . . . 3.26 109.32 -175.489 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.887 HG11 ' CE1' ' A' ' 129' ' ' PHE . 4.8 m -138.0 64.77 42.6 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 1.31 109.301 -178.705 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -40.71 0.81 Allowed 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.479 1.778 . . . . 2.46 111.041 -174.147 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 36.7 mmtm -56.04 -53.37 57.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 5.38 109.327 -174.917 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 32.9 m -69.31 -43.98 72.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 1.65 110.415 -177.525 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.81 -55.23 32.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.417 1.073 . . . . 0.79 109.303 -174.535 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.1 tt0 -66.56 -51.01 61.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 3.83 110.304 -175.161 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 9.5 t30 -46.69 -46.62 20.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 3.0 109.274 -178.195 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -80.43 -41.14 25.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.087 . . . . 7.81 110.986 -174.36 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . 0.4 ' HG3' HG11 ' A' ' 6' ' ' VAL . 34.5 ttm105 -58.0 -28.79 64.74 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.566 1.167 . . . . 6.08 110.245 -179.179 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -58.69 -27.89 65.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 1.27 109.216 -176.383 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.469 HD23 ' CE2' ' A' ' 46' ' ' PHE . 18.6 mt -56.2 -35.94 67.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.96 109.314 -177.082 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 22.8 t -70.08 -35.94 74.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 2.83 109.978 -177.33 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.591 HG23 ' O ' ' A' ' 41' ' ' THR . 7.9 t -113.97 42.01 2.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 2.45 110.347 -176.03 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -79.78 58.63 4.5 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.475 1.11 . . . . 3.37 111.06 -172.937 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 62.8 mm-40 -92.99 80.17 4.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 0.739 . . . . 8.38 110.266 168.914 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 15.6 ptmt -167.06 -41.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 4.69 109.295 -169.011 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 173.75 -40.05 0.14 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.647 1.217 . . . . 4.13 111.001 178.77 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.582 ' CD1' ' C ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -112.56 -164.89 0.95 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 0.764 . . . . 5.29 111.003 -178.003 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.573 ' N ' ' CG ' ' A' ' 46' ' ' PHE . . . 119.9 145.54 7.51 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.535 1.147 . . . . 2.83 110.979 -178.5 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 12.1 m-85 -51.77 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 0.742 . . . . 6.52 110.998 -179.209 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 2.7 ttmt 43.06 76.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 5.27 109.286 179.902 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.438 ' O ' ' C ' ' A' ' 51' ' ' SER . . . 116.24 -44.55 1.44 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.467 1.105 . . . . 4.04 111.032 -178.277 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . 0.438 ' C ' ' O ' ' A' ' 50' ' ' GLY . 38.1 t 34.65 -143.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.765 . . . . 5.02 110.038 -176.019 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 52' ' ' CYS . . . . . 0.449 ' O ' ' HB2' ' A' ' 53' ' ' PHE . 3.8 p 168.86 -34.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 4.6 108.358 177.819 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.449 ' HB2' ' O ' ' A' ' 52' ' ' CYS . 5.9 m-85 67.26 161.02 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.542 1.151 . . . . 7.5 111.004 -176.551 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 2.4 m170 -90.78 -66.25 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 3.08 109.646 -167.063 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.54 151.45 35.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 4.66 110.296 -173.781 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 28.9 mt -129.24 147.97 33.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 1.11 109.332 -178.766 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.43 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 3.7 mt -133.78 140.06 35.42 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 1.36 109.284 172.732 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 58' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -75.04 106.96 2.37 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.528 1.804 . . . . 1.09 110.956 -179.906 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 90.26 46.44 4.11 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.522 1.139 . . . . 1.04 111.004 174.12 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 60' ' ' PHE . . . . . 0.41 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.5 t80 -152.3 -65.91 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 0.789 . . . . 2.2 110.994 173.927 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.41 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.93 168.77 6.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 1.65 111.009 -172.909 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 94.5 m -123.45 101.94 7.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 1.81 108.284 171.578 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 54.1 tp60 -88.69 123.38 33.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.424 1.078 . . . . 5.59 110.296 -175.061 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -159.2 158.66 29.71 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.483 1.114 . . . . 3.28 111.015 179.663 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 138.61 82.47 0.09 OUTLIER Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.95 -0.86 . . . . 3.42 110.95 176.308 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 28.5 t0 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.493 0.76 . . . . 5.41 109.298 178.754 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . 0.591 ' OG ' HG23 ' A' ' 78' ' ' ILE . 37.8 t . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.019 -0.363 . . . . 5.28 110.019 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 78' ' ' ILE . . . . . 0.591 HG23 ' OG ' ' A' ' 77' ' ' SER . 1.2 pt -90.12 -9.63 10.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 2.55 109.297 -169.505 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 12.8 m-85 -124.66 16.77 8.79 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 3.97 110.983 -168.519 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 128.7 -133.17 7.53 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.548 1.155 . . . . 3.08 111.007 167.18 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 81' ' ' GLU . . . . . 0.406 ' O ' ' CG ' ' A' ' 81' ' ' GLU . 26.0 tt0 -128.1 0.86 5.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 0.768 . . . . 4.57 110.291 -175.088 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.14 166.12 1.52 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 4.39 109.326 176.831 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -172.03 175.51 3.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 2.42 111.06 177.626 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -71.04 169.31 15.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 1.182 . . . . 3.08 110.349 -177.465 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -101.28 163.63 12.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 2.96 109.306 177.589 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 22.4 mt-10 -92.19 -45.44 8.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.425 1.078 . . . . 3.9 110.307 -173.645 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 6.0 p30 172.09 178.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 2.19 109.296 -175.255 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 70.4 m-85 -128.55 45.27 2.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 2.07 110.951 175.067 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 49.4 mt -67.85 -30.08 47.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 1.08 109.294 -176.302 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.414 HD22 ' H ' ' A' ' 90' ' ' LEU . 1.7 mm? -80.59 176.95 9.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 2.9 109.33 -176.621 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 15.0 mtpp -141.73 -178.63 5.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 3.19 109.337 -178.297 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 92' ' ' HIS . . . . . 0.443 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 6.1 m-70 -111.11 94.17 4.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.378 1.049 . . . . 2.4 109.596 177.776 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -66.79 -44.5 81.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.82 110.385 -177.162 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 165.64 -133.04 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.599 1.187 . . . . 0.56 111.038 -179.103 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 128.6 11.61 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.549 1.815 . . . . 0.7 111.03 179.607 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 102.35 36.65 3.52 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.12 . . . . 0.85 111.015 173.779 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.1 tp -121.75 132.0 71.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.573 0.807 . . . . 1.93 109.264 176.044 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.2 tt -92.09 100.14 12.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 2.16 109.251 -179.679 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 30.0 t -105.47 168.76 8.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 2.0 109.99 -176.482 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 91.0 mmm -105.1 140.41 38.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 2.09 111.008 -179.3 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 101' ' ' ALA . . . . . 0.657 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -94.63 -140.82 0.24 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 2.23 109.286 -177.583 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 102' ' ' ASN . . . . . 0.657 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 8.6 t-20 104.3 163.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 5.97 109.29 167.929 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -124.23 22.49 8.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 2.43 109.309 -165.704 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . -177.72 170.8 43.3 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.498 1.124 . . . . 1.55 111.004 178.212 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 142.21 27.53 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.563 1.823 . . . . 1.73 111.0 176.976 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 26.5 m-20 51.09 37.52 18.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 3.21 109.348 172.834 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 107' ' ' THR . . . . . 0.441 ' O ' HG22 ' A' ' 107' ' ' THR . 1.9 m -127.17 1.13 6.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 2.6 110.374 -173.87 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 108' ' ' ASN . . . . . 0.434 ' HA ' ' ND2' ' A' ' 102' ' ' ASN . 35.9 t-20 -86.45 141.9 28.79 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.535 1.147 . . . . 4.84 109.293 -172.697 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 109' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 110' ' ' SER . . . -164.48 114.55 0.6 Allowed Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.502 1.127 . . . . 3.52 110.977 172.554 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 110' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 109' ' ' GLY . 1.5 t 81.21 -54.28 0.29 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 3.46 109.944 176.702 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -53.24 99.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 4.73 110.299 -177.867 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 16.0 p90 -100.02 175.74 5.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 4.18 111.034 177.454 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.471 ' CD1' ' C ' ' A' ' 113' ' ' PHE . 0.3 OUTLIER -153.52 101.62 2.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.425 1.078 . . . . 6.15 111.029 -177.397 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 17.0 mt -90.06 141.01 14.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 1.5 109.351 179.931 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 115' ' ' CYS . . . . . 0.427 ' SG ' ' CZ ' ' A' ' 113' ' ' PHE . 35.0 m -98.28 135.97 39.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.29 108.304 179.557 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 74.6 p -116.19 15.47 15.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 2.12 110.427 175.368 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.33 173.64 3.49 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.129 . . . . 1.2 109.264 -174.545 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 7.9 tptp -61.68 114.01 3.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.13 . . . . 3.56 109.315 -177.375 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.2 p -133.33 54.93 1.92 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 1.52 110.399 179.754 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 7.4 pt-20 -89.99 6.49 41.97 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 3.81 110.241 -172.088 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 8.5 p90 -87.21 -12.23 47.43 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.53 1.144 . . . . 1.83 107.968 173.058 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 70.5 mt -98.27 -7.04 29.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.21 109.292 176.21 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 123' ' ' ASP . . . . . 0.443 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 10.8 t70 -67.22 129.24 39.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 3.05 109.297 -177.273 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 93.69 -14.33 65.53 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.513 1.133 . . . . 1.84 111.004 178.316 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.56 -0.51 18.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 0.763 . . . . 7.13 109.327 -179.305 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 81.3 m-70 -146.35 159.0 43.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 2.62 109.663 -176.635 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 127' ' ' VAL . . . . . 0.529 HG11 ' CE2' ' A' ' 129' ' ' PHE . 5.8 t -96.67 153.78 3.69 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.552 0 O-C-N 124.503 1.127 . . . . 1.06 109.334 -176.836 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 22.1 t -137.28 92.72 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.71 109.308 175.949 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.887 ' CE1' HG11 ' A' ' 29' ' ' VAL . 20.1 m-30 -114.02 46.3 1.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 7.93 110.994 174.221 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -175.1 171.25 44.42 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.54 1.15 . . . . 1.01 110.953 175.912 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 28.7 tttm -156.92 150.64 24.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.602 0.825 . . . . 2.78 109.263 -177.493 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 34.2 t -90.71 142.04 13.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.155 . . . . 1.1 109.307 178.813 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 59.9 tttp -138.87 88.52 2.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 4.23 109.327 178.587 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 68.71 151.11 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 2.8 110.309 -179.89 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 89.83 4.36 72.63 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.478 1.111 . . . . 1.07 111.027 -179.903 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 26.8 ptm -71.28 -17.82 62.45 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.517 0.775 . . . . 1.73 111.029 -179.385 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.1 p-10 -72.47 -22.92 60.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 3.37 109.323 -179.137 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.8 mp -75.51 -34.86 30.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 1.13 109.32 173.919 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 92.7 t -69.3 -36.37 72.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 1.46 109.255 176.163 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -71.07 -32.56 69.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 3.56 110.297 178.553 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -57.79 -45.29 86.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 1.23 109.341 175.448 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 142' ' ' MET . . . . . 0.483 ' SD ' HG21 ' A' ' 10' ' ' ILE . 57.1 mtp -58.48 -43.03 88.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.158 . . . . 1.62 110.934 177.521 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -58.58 -44.72 89.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 2.73 110.339 177.028 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.77 -38.22 69.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 6.26 110.326 -176.439 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 32.1 m-85 -82.83 -18.9 38.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 2.88 111.04 -178.611 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -66.76 171.33 30.72 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.529 1.143 . . . . 1.41 111.035 -177.474 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 98.6 p -126.42 162.22 26.08 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.492 0.76 . . . . 3.85 109.999 179.624 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 49.6 ptt85 -66.86 -21.25 66.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 7.44 110.247 -172.435 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -107.87 -56.19 2.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.57 1.169 . . . . 4.25 109.274 -171.049 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . -150.27 74.9 0.26 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.517 1.135 . . . . 3.47 111.016 -163.174 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 1.2 ptpp? 61.81 -179.52 0.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 0.742 . . . . 4.17 109.4 156.211 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 152' ' ' THR . . . . . 0.601 HG21 HD11 ' A' ' 156' ' ' ILE . 18.4 p -65.72 168.65 7.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.474 1.109 . . . . 2.44 110.391 -174.698 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 28.3 m -93.99 39.25 1.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.636 1.21 . . . . 3.79 109.909 177.56 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.15 -103.7 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 4.12 109.354 177.405 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 2.8 ttpp -167.85 165.5 13.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.132 . . . . 6.27 109.322 176.129 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 156' ' ' ILE . . . . . 0.601 HD11 HG21 ' A' ' 152' ' ' THR . 9.0 mm -122.73 140.67 45.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 2.04 109.317 174.949 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 16.5 p -144.46 134.51 24.04 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.43 1.081 . . . . 1.53 110.432 176.6 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 158' ' ' ILE . . . . . 0.433 HD12 ' CB ' ' A' ' 51' ' ' SER . 28.1 mt -72.38 142.35 15.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 1.8 109.296 169.23 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -90.55 -51.74 5.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 1.35 109.326 176.953 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 6.0 p-10 -170.06 159.69 7.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 3.81 109.333 179.162 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 64.1 m -141.88 165.3 27.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 2.22 108.318 -179.473 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 177.61 -167.97 39.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.458 1.099 . . . . 1.33 111.018 178.031 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 33.0 tt0 -116.48 138.02 51.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 0.748 . . . . 3.08 110.291 -177.252 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 33.8 mt -79.43 73.58 6.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 2.27 109.286 179.043 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 5.05 110.27 -179.472 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 25.3 ttm . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.483 0.182 . . . . 9.33 110.992 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 18.8 t 53.46 69.55 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 4.64 109.321 179.685 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 62.9 m-80 -71.02 136.3 84.95 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 2.51 109.311 -179.768 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 166.77 28.51 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.451 1.764 . . . . 1.46 110.996 176.347 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.9 m -129.04 147.81 50.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 1.7 110.405 178.277 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 9.6 t -140.35 155.28 23.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 2.42 109.309 -175.675 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 11.9 p90 -162.33 169.89 19.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 2.87 111.039 177.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.559 ' CE1' HD11 ' A' ' 10' ' ' ILE . 49.5 p90 -160.6 156.72 26.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 4.78 110.984 171.419 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.429 ' C ' HD12 ' A' ' 10' ' ' ILE . 23.6 t70 -101.21 146.39 27.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 2.51 109.276 -171.538 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.571 HD12 ' N ' ' A' ' 10' ' ' ILE . 3.4 mp -110.01 136.85 44.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 1.18 109.297 -179.402 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.722 ' HB2' ' HB2' ' A' ' 159' ' ' ALA . . . -118.04 122.13 42.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 1.02 109.252 -179.178 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 77.8 t -93.87 94.04 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.6 109.251 174.073 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 49.92 83.7 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 2.85 109.302 179.398 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 49.42 42.13 33.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.475 1.109 . . . . 1.48 111.018 174.439 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -156.73 125.66 3.03 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.506 0.768 . . . . 2.97 110.308 176.917 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 116.52 4.6 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.454 1.765 . . . . 1.02 111.008 -178.747 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 44.0 tp -80.07 -45.38 18.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 1.9 109.342 -179.634 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 162.03 176.43 34.1 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.484 1.115 . . . . 0.84 110.982 -179.137 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -102.4 146.94 27.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 4.79 110.316 -177.255 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 31.6 t -127.15 125.18 65.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 2.37 109.311 174.018 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 87.5 p -114.9 164.56 13.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 1.75 110.008 -176.495 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 20.6 m-85 -147.42 141.82 26.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 2.12 110.955 -177.117 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -106.08 125.88 51.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 3.8 110.28 175.239 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 25.9 mt -99.23 148.5 24.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.551 1.157 . . . . 2.24 109.3 -174.265 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.0 m-85 -95.24 61.84 2.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 2.12 110.989 177.884 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.71 -23.25 66.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 1.13 109.328 179.41 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.0 t70 -58.25 -39.27 78.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 2.21 109.314 177.77 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.9 mptp? -91.17 -34.97 14.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 3.61 109.309 -174.399 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.1 m -136.07 71.01 62.72 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 1.44 109.296 -176.032 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 62.03 5.74 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.507 1.793 . . . . 3.62 110.998 177.809 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp -161.87 -53.96 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 4.57 109.325 -177.787 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.544 ' HG1' ' HZ ' ' A' ' 83' ' ' PHE . 30.2 m -87.07 -14.12 42.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.427 1.079 . . . . 1.47 110.411 -173.805 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -69.07 -35.68 76.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.91 109.277 174.47 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -64.58 -38.38 90.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 3.06 110.28 -178.362 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 10.8 t-20 -52.38 -47.92 65.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 3.79 109.256 178.272 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . 0.458 ' CE2' ' CZ ' ' A' ' 112' ' ' PHE . 20.1 t80 -65.09 -43.24 92.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.107 . . . . 3.63 110.989 178.811 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.97 -41.0 77.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 5.02 110.286 -177.537 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -75.72 -26.25 57.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 1.75 109.328 -173.715 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.414 ' HA ' HD22 ' A' ' 39' ' ' LEU . 0.1 OUTLIER -77.51 -13.88 59.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 2.44 109.276 -171.693 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 36.1 t -74.48 -70.02 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 3.0 109.966 174.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 t -50.62 -29.77 11.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 4.39 110.439 175.07 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . 0.439 ' HA2' ' O ' ' A' ' 46' ' ' PHE . . . 63.09 37.77 95.47 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.49 1.119 . . . . 4.62 110.987 168.294 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -82.86 -169.17 2.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 0.779 . . . . 7.9 110.322 161.758 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.4 mtpp 69.14 9.19 7.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 4.91 109.278 177.378 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 88.91 32.01 11.52 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.142 . . . . 5.94 110.984 169.557 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.439 ' O ' ' HA2' ' A' ' 42' ' ' GLY . 1.9 p90 179.75 171.54 1.05 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 0.768 . . . . 4.29 110.992 173.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 155.0 -165.41 32.18 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.508 1.13 . . . . 4.03 110.976 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.502 ' CZ ' ' CZ ' ' A' ' 112' ' ' PHE . 1.0 OUTLIER -92.82 -2.62 55.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 0.755 . . . . 7.78 110.975 -175.001 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . 0.46 ' NZ ' ' OD1' ' A' ' 160' ' ' ASP . 0.3 OUTLIER -83.79 55.53 3.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 2.88 109.309 179.772 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -114.53 -0.24 23.36 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 2.67 111.017 174.553 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.4 p 44.62 73.1 0.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 0.789 . . . . 5.99 110.017 179.401 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 35.7 t -171.7 151.06 2.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 4.04 108.279 179.339 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -126.04 150.07 48.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 6.93 110.974 173.433 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 7.0 m170 -79.13 -66.39 0.87 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 3.45 109.554 179.162 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 18.7 ptt180 -166.72 156.39 11.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 4.91 110.256 -175.43 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 44.9 mt -136.04 116.06 17.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 1.37 109.327 179.036 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.405 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 58.3 mt -104.22 128.27 27.45 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.83 109.308 175.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . 0.405 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -74.99 109.99 3.03 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.451 1.764 . . . . 0.95 111.019 -178.205 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 93.05 46.27 3.38 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.55 1.156 . . . . 0.73 111.041 176.614 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.489 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 2.5 t80 -156.9 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 0.758 . . . . 2.07 110.991 174.828 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.489 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -157.88 166.19 33.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 1.54 110.999 -174.233 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 44.4 t -154.17 130.31 10.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 2.24 108.31 -179.103 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.562 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 8.9 tp60 -172.22 -145.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 7.3 110.319 171.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 130.81 160.1 9.84 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.45 1.094 . . . . 2.96 110.947 -177.673 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 111.44 -166.75 12.29 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.008 -0.837 . . . . 2.8 111.008 177.863 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 7.6 t0 67.17 -162.6 0.23 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 0.767 . . . . 7.38 109.302 175.52 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.61 ' HA ' ' N ' ' A' ' 75' ' ' GLY . 17.8 m-85 60.44 -100.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 10.46 111.006 172.802 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.763 ' O ' HG23 ' A' ' 68' ' ' THR . 5.0 t 38.97 86.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 5.27 110.399 173.257 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.413 ' HB3' ' CD2' ' A' ' 70' ' ' HIS . 0.0 OUTLIER -178.94 -43.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 11.77 110.295 171.2 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.674 ' CE1' ' HA2' ' A' ' 74' ' ' GLY . 0.0 OUTLIER -107.94 91.44 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 10.39 109.619 179.661 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.406 ' C ' ' O ' ' A' ' 70' ' ' HIS . 3.3 p30 40.11 53.01 2.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.43 1.081 . . . . 6.07 109.271 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 73.87 27.93 65.87 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.552 1.158 . . . . 6.26 111.016 173.912 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.435 ' O ' ' ND1' ' A' ' 70' ' ' HIS . 18.1 m -146.83 36.73 0.95 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 0.766 . . . . 5.03 110.421 178.677 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . 0.674 ' HA2' ' CE1' ' A' ' 70' ' ' HIS . . . -60.26 -128.83 0.01 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.523 1.139 . . . . 2.92 111.0 -177.572 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . 0.61 ' N ' ' HA ' ' A' ' 67' ' ' PHE . . . 101.29 109.17 3.19 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.997 -0.841 . . . . 2.94 110.997 171.119 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.06 157.99 43.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 0.783 . . . . 5.16 109.295 157.729 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -106.56 170.95 7.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 2.41 110.054 -177.425 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 5.4 pt -77.04 -7.41 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 2.38 109.314 -177.265 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 43.6 m-85 -113.3 10.28 18.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.15 . . . . 2.91 110.996 177.027 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 121.06 177.31 15.61 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.475 1.109 . . . . 2.96 111.01 -176.621 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.3 pt-20 -74.97 -5.15 42.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 0.761 . . . . 4.06 110.293 -178.407 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.69 170.62 15.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 6.68 109.317 169.211 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . 0.544 ' HZ ' ' HG1' ' A' ' 32' ' ' THR . 1.6 t80 -166.22 141.13 4.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 3.58 110.986 -175.748 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 27.6 mt-10 -66.17 173.96 2.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 3.88 110.296 -175.53 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -98.31 -178.05 3.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 3.48 109.299 177.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -117.44 -66.78 1.05 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 4.29 110.282 -178.068 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 10.9 p30 -177.65 -177.14 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 2.7 109.304 -174.916 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 67.2 m-85 -136.16 43.97 2.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 1.91 111.025 175.381 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 40.2 mt -61.49 -37.6 78.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 1.4 109.289 175.384 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -82.87 162.42 21.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 2.44 109.298 178.722 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -136.84 -178.1 5.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 5.37 109.344 -176.216 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 10.4 m-70 -105.74 99.0 8.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 2.32 109.635 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 17.1 p -77.36 -21.43 53.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 1.14 110.412 -176.242 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.18 -136.34 5.63 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.496 1.122 . . . . 0.81 111.001 179.68 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.46 38.13 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.478 1.778 . . . . 0.87 111.005 -179.06 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.84 18.98 55.33 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.465 1.103 . . . . 0.89 111.017 178.661 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.5 mm -100.25 123.07 52.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.463 0.743 . . . . 1.39 109.282 -179.875 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 17.2 tp -93.66 111.84 23.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.561 1.163 . . . . 2.09 109.245 179.288 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 6.1 p -125.38 152.43 44.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 1.54 110.013 -174.533 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 81.0 mtp -82.57 172.39 13.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 2.22 110.973 179.063 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -124.51 145.06 49.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 1.82 109.283 172.434 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 1.7 p-10 -143.68 158.56 43.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.093 . . . . 3.3 109.273 -172.403 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -127.46 24.37 6.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 1.48 109.315 -177.484 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 154.5 -179.01 30.96 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.5 1.125 . . . . 1.12 110.955 178.377 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 138.15 22.61 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.439 1.758 . . . . 1.63 110.965 179.524 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 17.0 m-80 56.06 28.87 13.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 3.94 109.305 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 92.8 m -130.37 78.61 1.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 3.02 110.423 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 34.0 m-80 -113.59 93.23 4.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 3.95 109.326 177.543 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -53.55 -69.82 1.11 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.535 1.147 . . . . 2.65 110.963 -176.82 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 1.7 m 176.6 -44.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 3.46 110.001 -177.914 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 8.6 tp-100 -51.16 136.49 23.92 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 6.23 110.305 -174.449 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . 0.547 ' O ' ' CD1' ' A' ' 113' ' ' PHE . 28.8 p90 -121.3 -168.44 1.68 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 3.14 111.011 173.919 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.562 ' HA ' ' HB2' ' A' ' 63' ' ' GLN . 7.9 m-85 -159.04 158.95 34.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 5.5 111.033 174.769 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 5.2 mt -92.1 134.51 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 1.29 109.259 170.753 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 80.9 m -95.65 116.72 29.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 1.57 108.316 173.146 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 3.2 m -101.47 20.95 15.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 1.31 110.39 -179.425 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -168.09 177.83 5.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.85 109.273 178.438 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 6.4 ttmm -79.03 89.69 4.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 3.71 109.248 179.294 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 64.5 p -83.69 80.16 9.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 1.17 110.377 175.411 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -76.56 -15.47 59.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 3.94 110.3 -168.716 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 39.1 p90 -94.91 -7.42 40.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 1.15 108.005 -173.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.1 mt -98.9 -22.47 15.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 1.03 109.323 177.371 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 20.0 t0 -61.2 129.07 39.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 2.55 109.341 179.281 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 98.69 -16.89 59.1 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.514 1.134 . . . . 2.32 110.982 179.714 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 31.6 mtpt -104.5 -48.99 3.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 5.14 109.308 179.587 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.402 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 4.2 m-70 -88.66 152.37 21.86 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.478 1.111 . . . . 2.23 109.572 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 78.3 t -94.46 125.62 47.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 1.3 109.276 178.5 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 84.8 t -97.94 120.81 47.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 1.15 109.264 174.586 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 34.7 p90 -136.0 14.53 3.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 3.51 111.036 -170.259 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 175.97 175.3 43.24 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.501 1.125 . . . . 1.27 111.027 -179.284 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 2.8 mtpm? -139.72 164.29 30.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 0.767 . . . . 4.18 109.282 177.832 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 16.4 t -90.0 99.52 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 1.3 109.326 176.173 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 10.9 tmtt? -66.44 -55.47 15.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 5.05 109.288 179.905 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 40.8 tt0 -142.99 136.88 28.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 3.61 110.284 -178.545 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 131.76 -12.21 5.39 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.498 1.124 . . . . 0.9 111.046 -179.543 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 84.1 mmm -51.48 -32.0 25.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 2.3 111.052 178.473 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.9 t30 -64.18 -40.7 96.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 3.33 109.318 179.746 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 24.1 mm -71.29 -37.47 65.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 1.12 109.268 -179.218 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 50.6 t -62.85 -44.06 99.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 1.1 109.295 178.27 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 10.8 tm-20 -61.6 -45.75 92.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 3.91 110.319 178.47 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.66 -35.96 73.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 1.45 109.317 178.762 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 7.9 ttm -69.53 -45.77 68.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.088 . . . . 2.15 110.988 179.717 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 26.9 mt-10 -65.5 -32.33 73.88 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 2.66 110.302 -177.289 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 16.6 mmm-85 -57.53 -27.43 62.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.434 1.084 . . . . 5.45 110.259 -178.666 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 35.1 m-85 -109.8 29.36 7.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 4.15 111.008 -179.793 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.83 -179.7 22.71 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.473 1.108 . . . . 1.81 111.011 177.753 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 65.3 m -163.88 160.49 22.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 0.78 . . . . 2.76 110.005 -177.746 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 43.1 ptt85 -85.29 -4.29 59.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.138 . . . . 7.43 110.26 -174.8 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 42.2 p30 -80.94 -4.9 56.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 3.42 109.297 -179.132 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 83.81 32.68 23.5 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.541 1.151 . . . . 3.16 110.997 178.147 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -133.2 148.88 52.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 0.736 . . . . 5.01 109.31 172.587 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . 0.558 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.3 OUTLIER -145.83 129.63 17.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 4.08 110.406 -173.895 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . 0.558 ' C ' ' O ' ' A' ' 152' ' ' THR . 0.5 OUTLIER 27.59 61.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 6.67 109.979 174.485 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 7.4 mtpm? 68.88 -79.16 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 5.13 109.283 177.252 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 1.1 mtmm -162.03 90.74 0.77 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 6.99 109.272 -173.491 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 13.5 mt -83.11 136.84 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 1.89 109.322 178.469 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.4 p -136.54 154.46 50.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 1.78 110.388 179.649 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 4.5 mm -70.22 117.47 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 1.98 109.295 173.508 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . 0.722 ' HB2' ' HB2' ' A' ' 11' ' ' ALA . . . -72.37 -58.44 3.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.38 109.286 -179.312 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . 0.46 ' OD1' ' NZ ' ' A' ' 49' ' ' LYS . 51.6 m-20 -156.79 160.58 39.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.455 1.097 . . . . 3.23 109.317 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 61.6 m -109.25 161.14 15.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 2.17 108.303 -177.538 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . 0.425 ' O ' ' CB ' ' A' ' 163' ' ' GLN . . . -107.4 -99.08 2.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.524 1.14 . . . . 2.79 111.035 -169.483 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . 0.425 ' CB ' ' O ' ' A' ' 162' ' ' GLY . 0.1 OUTLIER 78.94 95.84 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 0.739 . . . . 4.77 110.326 -171.588 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 4.3 mt -94.72 88.21 5.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 2.45 109.299 179.823 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 7.3 110.293 -177.638 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.977 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.435 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.411 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.435 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.692 ' HA ' ' HN1' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.391 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.431 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.746 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 48.0 t -50.63 134.13 10.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 2.7 109.289 -173.462 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 3.58 109.275 -179.952 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.513 0.197 . . . . 10.92 110.959 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 15.2 m -69.09 -39.61 79.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 4.4 109.339 -179.588 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 -152.28 78.32 6.47 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 2.52 109.281 176.868 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 165.29 31.67 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.472 1.775 . . . . 1.26 111.032 -170.336 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -121.29 149.54 42.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 1.29 110.359 -178.256 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.0 m -131.19 171.02 18.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 1.23 109.233 178.686 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 23.1 p90 -139.3 154.65 47.96 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 2.5 111.086 179.073 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 81.4 m-85 -140.2 122.66 16.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 3.3 111.046 176.275 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 12.4 t70 -91.39 133.78 35.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 2.35 109.308 -175.453 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 31.6 mm -105.2 141.0 21.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 1.43 109.365 -176.33 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -133.55 110.78 10.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.088 . . . . 1.11 109.269 176.207 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.792 HG12 ' OD1' ' A' ' 13' ' ' ASP . 44.2 t -97.19 99.22 8.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.484 1.115 . . . . 1.19 109.304 179.406 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . 0.792 ' OD1' HG12 ' A' ' 12' ' ' VAL . 3.0 p-10 40.89 84.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 3.79 109.277 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 49.99 35.25 25.09 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.445 1.091 . . . . 1.5 111.043 172.419 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.9 tm-20 -149.95 117.08 3.57 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 3.5 110.263 177.349 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 104.76 1.96 Allowed 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.47 1.774 . . . . 1.18 110.977 178.791 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 62.2 tp -73.42 -43.17 61.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 1.72 109.323 -176.784 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 167.13 -169.35 40.9 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.495 1.122 . . . . 1.06 110.945 179.551 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 35.0 ttm180 -130.32 135.12 47.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 4.73 110.295 -177.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.6 t -105.49 146.87 11.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 2.15 109.297 -176.875 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 5.0 p -124.93 151.63 45.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 1.81 109.981 179.521 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.593 ' CD2' HD13 ' A' ' 98' ' ' LEU . 93.1 m-85 -143.74 163.9 32.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 2.0 110.974 179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.5 pt-20 -130.35 140.06 50.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 2.17 110.329 175.593 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 9.6 mp -109.2 128.41 55.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 2.54 109.295 -177.507 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 25.8 m-85 -85.16 73.93 10.55 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.464 1.103 . . . . 1.99 110.967 179.403 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.85 -12.95 60.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 0.97 109.294 -178.535 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.3 t70 -82.1 1.1 37.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 2.5 109.221 177.593 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.99 -53.0 2.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 4.0 109.242 174.303 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -135.42 83.16 38.3 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.516 1.135 . . . . 1.16 109.269 -176.584 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.12 -34.63 3.58 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.487 1.782 . . . . 2.14 110.955 178.23 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.02 -32.46 64.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 6.38 109.312 179.816 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -88.59 -45.23 10.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 1.32 110.381 -178.531 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -55.52 -41.07 72.63 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.92 109.307 -177.111 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.7 -37.49 70.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 3.1 110.223 -176.338 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.441 ' HA ' HD12 ' A' ' 78' ' ' ILE . 20.0 m-80 -87.78 45.09 1.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.602 1.189 . . . . 4.11 109.267 -176.24 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.8 m-85 -159.15 -50.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 5.74 110.981 178.097 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 3.3 ptt-85 -63.17 -22.44 66.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 5.78 110.335 175.4 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -74.28 -38.77 63.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 1.0 109.268 174.67 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 8.3 mt -68.92 -36.24 77.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 1.51 109.269 177.359 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 11.2 m -68.08 -46.55 70.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 2.84 110.024 -177.604 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 2.6 t -78.3 -18.48 55.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 2.51 110.38 -179.266 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 58.05 33.76 70.42 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.513 1.133 . . . . 2.82 111.045 171.825 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -65.39 -30.26 71.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 0.738 . . . . 6.19 110.302 177.645 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.9 tppt? -68.46 -30.74 69.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 4.19 109.274 179.14 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 134.79 -28.47 3.08 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.48 1.113 . . . . 4.49 111.016 177.877 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 46.9 p90 -131.77 -178.59 4.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 0.749 . . . . 2.87 110.992 -175.385 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 149.69 -131.58 3.7 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 3.39 111.075 179.715 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.524 ' O ' HG21 ' A' ' 158' ' ' ILE . 73.9 m-85 -79.17 68.97 5.27 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 0.782 . . . . 7.0 110.985 -177.635 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 15.6 ptmt -165.38 43.0 0.07 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 1.14 . . . . 3.71 109.339 169.307 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -66.62 -60.04 6.59 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.503 1.127 . . . . 3.05 110.972 -176.444 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -176.71 -73.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 0.763 . . . . 6.23 110.027 -177.53 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 49.5 t -147.27 147.67 30.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 4.68 108.289 -169.854 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 4.4 m-30 -59.46 148.32 33.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 7.19 110.934 174.665 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.06 -63.38 1.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 3.69 109.648 -179.155 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 13.3 tpp180 -123.34 129.56 51.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 4.11 110.333 -171.438 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 16.6 mt -133.58 76.07 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 1.41 109.233 176.443 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 38.2 mt -74.91 131.08 79.7 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.445 1.091 . . . . 1.02 109.33 174.74 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.03 119.36 5.61 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.556 1.819 . . . . 1.24 110.969 -178.692 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 86.17 49.03 4.37 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.504 1.127 . . . . 1.02 111.028 175.714 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -159.65 -68.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 0.743 . . . . 2.25 110.993 177.715 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -166.0 174.91 8.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.88 111.026 -172.128 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 32.4 m -140.44 102.51 4.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 1.94 108.315 179.415 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 64.4 tp60 -82.53 132.95 35.19 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.521 1.138 . . . . 4.86 110.272 177.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -75.41 -163.61 12.67 Favored Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.481 1.113 . . . . 3.3 111.034 -172.62 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -88.03 -27.97 24.57 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.991 -0.844 . . . . 3.86 110.991 -176.743 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 1.8 t0 65.8 -172.13 0.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 0.725 . . . . 5.57 109.328 174.493 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.403 ' O ' ' CB ' ' A' ' 68' ' ' THR . 12.4 t80 -115.72 95.05 4.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 5.36 110.969 178.565 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.403 ' CB ' ' O ' ' A' ' 67' ' ' PHE . 0.5 OUTLIER 79.85 -0.09 2.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.453 1.096 . . . . 3.69 110.365 172.508 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.469 ' HB2' ' C ' ' A' ' 74' ' ' GLY . 0.0 OUTLIER -92.37 63.42 4.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.396 1.06 . . . . 15.24 110.322 176.892 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 12.1 m-70 -94.84 -19.09 20.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 4.84 109.662 170.346 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 24.8 t30 -83.73 -35.65 24.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 5.51 109.338 176.63 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 128.5 -15.65 6.02 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.432 1.082 . . . . 4.06 111.01 178.857 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -99.63 -13.08 19.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 0.711 . . . . 3.94 110.404 -171.152 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . 0.469 ' C ' ' HB2' ' A' ' 69' ' ' ARG . . . -63.14 -170.85 1.46 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.452 1.095 . . . . 3.55 110.974 178.644 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 93.62 88.04 1.62 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 111.015 -0.834 . . . . 2.88 111.015 -179.357 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.435 ' NZ ' ' OE2' ' A' ' 81' ' ' GLU . 32.0 mttm -120.73 154.32 35.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.797 . . . . 5.14 109.271 -177.81 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 32.6 m -82.16 179.51 7.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 2.24 109.998 -179.579 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . 0.441 HD12 ' HA ' ' A' ' 35' ' ' ASN . 0.1 OUTLIER -104.68 1.02 10.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.506 1.129 . . . . 1.92 109.262 -177.169 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -107.57 -6.05 17.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 3.93 111.022 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 164.17 -69.05 0.21 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.593 1.183 . . . . 2.92 110.974 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . 0.435 ' OE2' ' NZ ' ' A' ' 76' ' ' LYS . 38.7 tt0 -163.59 -46.84 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 0.757 . . . . 4.04 110.329 -179.795 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -169.29 169.35 9.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 5.73 109.356 -179.036 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 32.2 p90 -152.98 166.48 32.26 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.607 1.192 . . . . 2.56 111.024 -178.556 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 47.1 mt-10 -55.11 163.61 1.04 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 5.45 110.321 -176.173 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -89.52 153.58 20.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 3.17 109.353 -178.47 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -87.62 -75.36 0.41 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 4.63 110.295 -175.233 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -178.4 170.75 1.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 3.11 109.236 179.619 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 38.0 m-85 -104.48 46.3 0.92 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.569 1.168 . . . . 2.16 111.026 178.736 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 64.4 mt -51.72 -51.3 27.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 1.15 109.359 178.621 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.9 mp -85.44 153.21 22.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 2.76 109.282 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 21.8 mtpp -116.87 -179.53 3.72 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.506 1.129 . . . . 3.62 109.233 -174.894 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . 0.575 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 3.8 m170 -108.6 83.14 1.72 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.456 1.097 . . . . 2.34 109.575 178.383 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.5 p -60.09 -44.38 94.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 1.09 110.402 -174.512 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 178.46 -139.18 3.97 Favored Glycine 0 CA--C 1.532 1.108 0 O-C-N 124.508 1.13 . . . . 0.59 110.94 -177.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 135.51 19.21 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.537 1.809 . . . . 0.62 111.036 -179.366 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.44 52.63 1.97 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.456 1.097 . . . . 1.15 110.992 175.541 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -129.0 135.21 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.448 0.734 . . . . 1.38 109.28 174.365 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . 0.593 HD13 ' CD2' ' A' ' 22' ' ' PHE . 12.6 tp -84.49 85.94 7.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.095 . . . . 2.26 109.283 -178.604 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.7 t -103.77 143.57 32.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 1.6 110.028 -173.237 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 71.0 mtp -92.97 151.75 19.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 1.84 110.898 -176.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . 0.447 ' O ' ' HB2' ' A' ' 102' ' ' ASN . . . -81.0 -89.21 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 2.82 109.267 -178.248 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . 0.493 ' O ' HD13 ' B' ' 205' ' ' BMT . 7.5 m-20 81.33 113.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 4.25 109.28 170.049 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -85.18 58.42 5.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.446 1.091 . . . . 1.62 109.305 -176.339 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 103.74 -163.05 15.41 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.447 1.092 . . . . 1.25 110.983 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 140.39 25.3 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.465 1.771 . . . . 1.42 110.957 -178.768 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 40.2 t-20 62.0 42.08 10.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 4.09 109.344 172.621 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -128.98 15.53 6.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.386 1.054 . . . . 3.44 110.456 161.776 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . 0.485 ' C ' ' OD1' ' A' ' 108' ' ' ASN . 8.4 t-20 -80.26 108.72 14.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 4.53 109.279 -177.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 157.86 66.34 0.01 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.486 1.116 . . . . 3.47 111.034 -179.448 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 58.5 p -165.83 -96.39 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.509 0.77 . . . . 4.33 110.055 177.148 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -122.22 159.7 26.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.165 . . . . 7.29 110.255 -164.605 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -114.04 166.82 11.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 3.99 111.008 167.428 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 52.8 p90 -115.34 -20.64 10.23 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 5.47 111.01 -179.262 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . 0.502 HG12 HD12 ' A' ' 98' ' ' LEU . 13.1 mt 64.34 112.62 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 1.51 109.295 176.102 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 24.0 p -82.44 127.65 33.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 2.32 108.291 174.397 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 11.6 m -115.89 35.55 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 1.5 110.396 178.823 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.89 170.98 3.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.75 109.287 176.818 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 10.6 tptp -65.11 95.59 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 3.18 109.276 179.83 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 22.8 p -134.61 82.81 1.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 1.8 110.32 179.627 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 8.3 pt-20 -106.43 19.01 21.15 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.477 1.111 . . . . 3.23 110.308 -171.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.8 p90 -87.15 -9.81 54.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.93 107.914 169.816 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 11.1 mt -96.73 -4.49 40.61 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 0.97 109.311 175.374 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . 0.575 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 17.6 t70 -60.66 -57.37 13.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 2.05 109.283 -167.136 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -77.6 -13.15 83.81 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.492 1.12 . . . . 1.81 110.976 -170.199 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 5.3 mptp? -97.57 -36.42 10.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 0.753 . . . . 5.69 109.319 -173.43 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.503 ' CE1' ' HN3' ' B' ' 204' ' ' MVA . 58.6 m-70 -110.26 165.67 11.58 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.521 1.138 . . . . 2.2 109.596 -168.47 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 83.7 t -108.63 150.96 11.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 1.02 109.265 -174.158 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 13.8 t -124.92 133.39 69.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.517 1.136 . . . . 0.68 109.299 169.159 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 12.2 p90 -142.64 20.01 2.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.48 1.113 . . . . 3.55 111.04 -175.907 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -174.2 -173.81 40.54 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.533 1.146 . . . . 1.0 111.041 -178.54 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -153.69 156.47 37.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 0.769 . . . . 4.23 109.314 -178.311 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 12.7 t -85.4 91.95 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 1.03 109.318 178.002 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 11.3 ttmt -75.67 73.92 2.65 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.546 1.154 . . . . 4.62 109.272 178.637 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 71.15 150.85 0.1 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.144 . . . . 2.69 110.32 177.243 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 108.25 -5.92 34.03 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.452 1.095 . . . . 0.81 111.021 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 24.1 ptm -66.58 -14.85 62.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.423 0.719 . . . . 1.75 111.039 -177.734 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 14.7 t30 -62.09 -32.55 73.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 3.06 109.26 176.053 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 42.4 mm -73.93 -38.69 50.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.587 1.18 . . . . 1.15 109.281 178.622 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 50.5 t -61.3 -43.73 97.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.96 109.306 177.085 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -61.23 -44.62 96.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 3.32 110.333 177.529 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.9 -39.03 80.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.83 109.249 -178.699 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 60.5 mtm -69.55 -44.54 70.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.92 110.976 179.35 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -70.38 -37.38 74.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 2.54 110.276 -172.243 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 26.8 ptt180 -82.95 -0.03 46.71 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.535 1.147 . . . . 6.06 110.332 -175.473 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -102.77 -4.83 24.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 3.91 111.011 171.238 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -75.52 -166.24 19.03 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.497 1.123 . . . . 1.65 110.993 -176.354 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 59.3 m -160.03 166.55 29.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 0.764 . . . . 3.14 109.967 -176.818 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 43.1 ptt85 -79.42 -11.3 59.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 7.95 110.263 -171.709 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -78.56 -7.79 57.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 3.5 109.276 -177.513 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 144.6 -61.68 0.49 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.517 1.136 . . . . 2.69 111.012 177.734 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 1.6 pttm -152.16 172.55 16.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 0.769 . . . . 4.36 109.269 -175.598 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 3.7 t -55.06 171.06 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.446 1.091 . . . . 4.51 110.378 179.536 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 43.4 m -107.12 52.69 0.71 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 3.98 109.978 178.752 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 7.1 mmtp -132.46 -107.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.553 1.158 . . . . 5.15 109.237 179.511 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 7.6 mmtt -179.69 82.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 4.5 109.278 -176.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 31.0 mm -82.84 91.05 2.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 1.54 109.289 -177.416 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.2 p -111.12 150.59 29.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 1.57 110.39 -176.593 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . 0.524 HG21 ' O ' ' A' ' 48' ' ' TYR . 1.7 mm -90.23 127.43 42.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.599 1.187 . . . . 2.18 109.28 174.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -71.46 -57.54 4.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 1.35 109.416 176.392 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -165.99 172.91 10.95 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 4.78 109.266 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 8.7 p -139.99 160.95 38.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 2.56 108.259 -179.884 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -159.41 -158.13 8.95 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.472 1.108 . . . . 1.83 111.04 179.119 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -144.52 156.01 43.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 3.59 110.225 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.9 mt -130.48 172.1 12.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 2.49 109.327 177.376 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 8.49 110.257 178.755 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.845 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.433 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.421 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.423 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.43 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.677 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.373 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.436 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.679 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 40.1 t -70.35 136.67 25.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.14 . . . . 1.48 109.271 -173.206 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.407 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 1.83 109.256 179.108 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.254 0 CA-C-O 120.57 0.224 . . . . 10.76 110.962 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.433 HG23 ' N ' ' A' ' 3' ' ' ASN . 35.7 m -134.8 -47.74 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.429 1.081 . . . . 4.55 109.274 179.767 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . 0.433 ' N ' HG23 ' A' ' 2' ' ' VAL . 76.5 m-20 -150.74 75.95 8.29 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.558 1.161 . . . . 2.72 109.289 178.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 168.9 23.8 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.421 1.748 . . . . 1.77 110.969 -173.028 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 84.8 m -107.28 141.04 39.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 1.3 110.412 179.299 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.3 m -115.14 157.87 15.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.096 . . . . 1.44 109.258 -179.146 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -97.18 151.82 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 4.2 110.997 -175.466 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -164.0 123.65 2.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 3.43 110.996 178.826 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -123.64 143.33 50.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 4.04 109.285 177.311 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 40.0 mm -101.58 146.29 10.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.09 . . . . 1.4 109.276 -175.805 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.681 ' HB2' ' HB2' ' A' ' 159' ' ' ALA . . . -129.57 119.88 24.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.74 109.317 175.832 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.414 ' CG2' HD23 ' A' ' 17' ' ' LEU . 70.0 t -104.64 104.56 17.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 1.83 109.342 176.868 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 53.74 79.74 0.12 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 3.12 109.234 178.658 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 43.13 41.81 5.0 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.583 1.177 . . . . 2.83 111.015 175.709 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.406 ' HA ' ' HD3' ' A' ' 16' ' ' PRO . 4.1 tp10 -152.06 124.66 4.02 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.47 0.747 . . . . 4.75 110.294 178.636 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.406 ' HD3' ' HA ' ' A' ' 15' ' ' GLU . 18.2 Cg_endo -75.03 114.31 3.99 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.46 1.768 . . . . 1.84 111.014 -177.677 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.414 HD23 ' CG2' ' A' ' 12' ' ' VAL . 0.2 OUTLIER -69.25 -43.54 73.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 2.23 109.289 -175.785 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 161.92 -171.95 37.96 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.528 1.142 . . . . 0.99 111.033 -178.198 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.4 ttp180 -106.98 133.39 51.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 0.716 . . . . 8.93 110.34 -172.576 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 11.6 t -125.78 155.63 35.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 2.26 109.289 178.531 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 4.2 m -137.03 132.2 33.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 1.69 109.978 178.181 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -123.03 139.86 53.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 2.01 110.987 178.228 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -104.75 140.98 37.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.088 . . . . 2.71 110.253 176.016 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 6.9 mp -113.38 136.91 52.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 2.25 109.282 -174.131 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -89.65 68.84 7.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 2.19 111.044 179.414 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.21 -23.7 65.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.93 109.288 -178.773 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 15.2 t70 -59.57 -40.41 87.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 2.42 109.272 -179.642 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 mptp? -87.62 -38.3 16.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 3.05 109.324 -173.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.9 m -135.41 73.1 63.86 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 1.22 109.314 -174.826 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.87 62.16 5.69 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.475 1.776 . . . . 2.82 111.009 -179.837 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 9.1 tttm -167.88 -53.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 5.08 109.285 176.003 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.577 HG23 ' CE2' ' A' ' 83' ' ' PHE . 2.7 m -59.88 -32.94 71.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 1.06 110.367 176.45 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.96 -36.85 85.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.89 109.274 177.719 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . 0.424 ' OE1' ' NZ ' ' A' ' 44' ' ' LYS . 40.9 tt0 -57.85 -47.32 83.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 3.46 110.32 -174.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -58.54 -56.36 23.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 2.83 109.251 -173.538 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 29.4 t80 -62.2 -37.87 86.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 3.58 110.967 -179.58 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 5.6 tmm_? -69.79 -23.46 63.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.133 . . . . 3.99 110.279 179.488 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -78.96 -41.41 29.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 1.39 109.307 178.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.491 HD21 HG12 ' A' ' 78' ' ' ILE . 56.9 mt -78.65 2.02 20.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 2.09 109.312 179.433 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 21.1 m -103.32 -41.07 6.15 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 2.42 110.043 164.872 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.8 m -140.58 91.24 2.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 3.79 110.418 175.102 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -40.11 -84.79 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 4.91 111.01 -174.735 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 20.6 tt0 67.57 -55.16 0.48 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.523 0.778 . . . . 7.99 110.278 -166.507 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.424 ' NZ ' ' OE1' ' A' ' 34' ' ' GLU . 1.7 mmmm -49.79 -35.89 24.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.409 1.068 . . . . 4.56 109.263 177.601 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 169.56 -47.12 0.21 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.444 1.09 . . . . 5.66 111.019 -177.866 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 34.6 p90 -155.42 -173.29 4.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 0.777 . . . . 3.58 111.078 -173.287 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.568 ' C ' ' CG ' ' A' ' 48' ' ' TYR . . . 102.25 109.15 3.26 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.463 1.102 . . . . 4.96 110.942 174.364 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.568 ' CG ' ' C ' ' A' ' 47' ' ' GLY . 1.4 m-85 -159.67 -68.52 0.08 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 0.746 . . . . 12.82 110.948 173.69 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 4.0 ptpp? -132.41 121.79 23.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 2.75 109.289 -160.021 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 152.41 -26.24 0.87 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.454 1.096 . . . . 3.14 111.039 179.762 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.1 p -55.3 95.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 0.786 . . . . 6.29 109.974 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 11.6 p -86.21 -169.26 2.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.457 1.098 . . . . 4.61 108.29 177.53 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 30.1 m-85 -128.23 136.22 50.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 7.03 111.015 -176.886 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.86 -40.19 61.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 3.22 109.582 -177.621 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 6.0 ptt85 -155.99 147.68 22.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 5.34 110.214 -176.497 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 47.8 mt -136.98 129.38 44.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.518 1.136 . . . . 1.31 109.235 -178.64 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 81.3 mt -126.2 128.66 24.4 Favored Pre-proline 0 C--N 1.327 -0.404 0 O-C-N 124.437 1.085 . . . . 1.19 109.297 177.804 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 133.21 16.35 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.494 1.787 . . . . 1.18 111.034 178.29 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 79.07 35.74 29.76 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.5 1.125 . . . . 0.95 111.046 175.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.57 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 3.2 t80 -153.75 -66.92 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 0.781 . . . . 2.08 110.973 174.788 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.57 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -168.09 170.81 10.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 1.69 111.037 -175.452 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 50.8 t -137.84 109.73 7.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 2.87 108.301 172.9 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -117.19 146.03 43.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.429 1.081 . . . . 6.04 110.279 -172.174 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -176.82 -178.63 46.73 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.592 1.183 . . . . 3.16 111.033 -179.814 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 141.52 67.18 0.03 OUTLIER Glycine 0 CA--C 1.53 1.02 0 N-CA-C 111.009 -0.837 . . . . 2.81 111.009 177.94 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 15.9 t0 -148.83 124.26 10.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 0.78 . . . . 5.42 109.28 176.211 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 33.6 p90 -135.85 35.84 2.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 4.25 111.005 -169.746 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 14.5 t -164.68 -44.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 4.67 110.331 178.421 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 6.5 tpm_? -87.97 -37.72 16.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 9.11 110.322 -176.568 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 44.6 m80 51.6 57.36 6.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 4.71 109.598 178.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 30.9 m120 -152.82 -48.24 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 6.22 109.293 176.176 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . 0.469 ' C ' HG22 ' A' ' 73' ' ' THR . . . 174.25 89.68 0.08 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.456 1.098 . . . . 3.99 111.017 -177.513 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.469 HG22 ' C ' ' A' ' 72' ' ' GLY . 9.9 t 47.49 40.9 12.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 0.75 . . . . 5.18 110.395 170.506 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -74.07 -30.61 60.85 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.505 1.128 . . . . 4.33 110.961 178.657 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -69.43 -167.9 5.77 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.966 -0.854 . . . . 3.74 110.966 -176.139 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -121.77 173.66 7.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.579 0.811 . . . . 5.25 109.304 -178.188 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . 0.454 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 35.8 t -94.74 -165.05 1.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 2.29 109.954 -176.527 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . 0.491 HG12 HD21 ' A' ' 39' ' ' LEU . 1.0 OUTLIER -93.56 -26.41 4.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 4.56 109.323 -174.924 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 5.8 m-85 -101.09 -6.48 24.3 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 2.66 110.994 -177.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 152.83 -135.2 4.79 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.476 1.11 . . . . 2.55 110.976 -179.806 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -81.65 -29.14 33.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.565 0.803 . . . . 3.28 110.284 -178.333 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 ptpp? -166.51 173.33 9.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 3.83 109.337 179.741 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . 0.577 ' CE2' HG23 ' A' ' 32' ' ' THR . 0.1 OUTLIER -139.61 144.95 37.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 2.39 111.008 -176.549 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.521 ' O ' ' CE2' ' A' ' 83' ' ' PHE . 12.8 pt-20 -64.49 171.69 3.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.403 1.065 . . . . 3.1 110.31 -173.139 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -101.42 135.15 43.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 3.78 109.32 177.79 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.467 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 1.7 pm0 -70.29 -106.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 5.36 110.285 -179.708 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . 0.467 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 0.1 OUTLIER -151.01 160.78 43.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 3.32 109.29 -178.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 44.8 m-85 -94.91 45.75 1.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 1.99 110.951 -179.854 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.8 mt -67.23 -28.83 43.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 1.47 109.276 173.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.425 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.0 mm? -83.97 172.94 11.59 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 3.21 109.284 177.491 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 14.0 mtpp -143.45 178.64 7.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 3.23 109.282 -178.869 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . 0.576 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 7.5 m-70 -113.23 106.08 14.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 2.41 109.63 177.827 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 10.3 p -77.36 -38.33 50.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.94 110.425 -175.39 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 169.62 -141.37 6.61 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.489 1.118 . . . . 0.77 110.97 -178.643 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 148.17 35.18 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.504 1.791 . . . . 0.65 111.055 178.375 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 86.34 43.71 6.13 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.483 1.115 . . . . 0.83 110.964 178.762 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 9.6 mm -126.8 118.52 50.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.503 0.766 . . . . 0.84 109.229 -176.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.0 tp -83.44 121.46 27.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.123 . . . . 2.02 109.319 179.625 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . 0.494 ' OG ' ' CZ ' ' A' ' 113' ' ' PHE . 1.2 p -141.88 167.72 21.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.431 1.082 . . . . 2.07 110.004 -172.108 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 33.0 mmm -110.92 139.92 45.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 2.33 110.935 -171.778 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -108.31 151.2 26.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 1.81 109.299 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 3.9 p30 -159.64 160.78 34.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 3.04 109.275 -175.375 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -110.64 26.64 10.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 1.68 109.32 178.37 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 147.58 -172.54 27.93 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.616 1.198 . . . . 1.35 110.989 -176.171 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 129.84 12.67 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.539 1.81 . . . . 1.75 111.008 178.707 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 67.2 44.15 1.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.571 1.169 . . . . 5.27 109.371 171.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 10.8 p -120.83 -3.19 9.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 3.53 110.392 172.415 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -86.18 137.34 32.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 4.8 109.304 -177.845 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 171.38 39.42 0.03 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.503 1.127 . . . . 2.63 110.962 172.874 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 1.9 p 165.83 -42.03 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 0.759 . . . . 3.37 109.995 -176.814 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 10.0 mm100 -79.31 95.86 5.81 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.455 1.097 . . . . 3.99 110.272 -174.928 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 12.6 p90 -112.58 167.15 10.7 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 2.68 110.927 174.519 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.494 ' CZ ' ' OG ' ' A' ' 99' ' ' SER . 25.7 p90 -152.4 147.14 25.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 5.75 111.068 177.773 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 3.5 mt -96.3 119.42 44.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.97 109.313 177.762 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 3.2 t -82.47 115.58 21.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 1.88 108.29 179.424 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.3 m -107.53 31.16 5.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 1.29 110.41 -178.603 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -169.54 172.48 6.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.68 109.34 176.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . 0.424 ' NZ ' ' OE2' ' A' ' 120' ' ' GLU . 48.3 tttp -85.99 97.49 10.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.559 1.162 . . . . 4.08 109.27 -178.374 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 57.9 p -108.88 83.69 1.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.96 110.433 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . 0.424 ' OE2' ' NZ ' ' A' ' 118' ' ' LYS . 1.5 mm-40 -78.44 -8.36 58.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 5.07 110.292 -174.406 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.0 p90 -89.06 -6.25 57.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 1.07 107.982 -179.04 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.0 mt -109.48 -8.85 14.96 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.79 109.299 175.607 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . 0.576 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 10.4 t70 -58.75 -38.91 79.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 2.09 109.307 -173.794 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -100.73 35.06 5.1 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.484 1.115 . . . . 2.13 110.989 -177.583 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 62.0 mttp -138.78 -55.16 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 0.726 . . . . 6.09 109.264 -179.15 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.672 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 19.0 m-70 -91.61 162.11 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 2.27 109.672 -173.847 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 63.5 t -101.08 145.57 11.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.84 109.304 178.455 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 10.4 t -114.88 127.3 72.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.65 109.305 175.902 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 20.1 p90 -139.67 14.44 2.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.133 . . . . 3.66 110.981 -172.429 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.44 -177.83 42.15 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.546 1.154 . . . . 0.74 110.968 -178.908 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.56 140.4 18.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 0.787 . . . . 3.23 109.321 -176.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 73.9 t -69.35 120.45 16.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.97 109.303 179.073 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.58 -70.6 0.63 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 4.2 109.266 -179.439 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 25.7 mt-10 -144.29 153.61 42.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 2.58 110.262 -179.766 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 96.61 26.87 10.26 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.358 1.036 . . . . 1.01 111.023 176.241 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.5 ppp? -76.79 -16.43 59.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 0.776 . . . . 3.29 111.043 -179.688 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.06 -24.72 63.29 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 3.82 109.311 178.646 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . 0.496 HD12 ' N ' ' A' ' 138' ' ' ILE . 2.0 mp -77.52 -32.54 18.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 1.36 109.267 176.667 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 69.7 t -70.19 -36.1 66.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.544 1.153 . . . . 0.96 109.211 175.749 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 6.2 tm-20 -63.49 -41.42 98.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 4.28 110.323 175.36 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -59.68 -56.13 25.75 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.538 1.149 . . . . 1.42 109.211 -178.191 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 8.9 ptm -65.18 -22.19 66.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 1.87 111.036 -175.326 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -67.27 -36.62 81.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 2.97 110.304 179.051 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 4.4 tpp85 -70.89 -24.52 62.5 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.416 1.073 . . . . 4.55 110.324 -177.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 6.1 t80 -73.23 -27.77 61.78 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 6.91 111.007 -175.647 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -71.9 -41.18 56.04 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 3.38 111.031 175.56 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 4.7 m 70.47 -177.96 0.21 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.409 0.711 . . . . 3.41 110.016 168.587 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 6.0 ptp85 -64.0 -31.22 72.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.605 1.19 . . . . 8.47 110.349 -169.666 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -67.52 -18.13 64.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 3.77 109.299 -177.636 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 75.12 43.19 27.0 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.491 1.119 . . . . 3.15 110.949 171.598 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 13.1 ttmm -165.54 141.9 5.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 5.1 109.297 178.193 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 18.6 p -66.41 152.95 44.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 3.96 110.425 -179.258 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 77.2 p -93.82 -10.74 33.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 3.56 110.011 -174.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 41.3 mttm -140.1 -103.54 0.16 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.498 1.124 . . . . 6.11 109.331 -177.719 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 55.3 pttt -153.94 130.91 10.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.425 1.078 . . . . 4.49 109.365 -175.764 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 22.0 mt -131.56 121.43 48.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.565 1.166 . . . . 2.08 109.267 179.06 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 48.2 p -140.08 176.66 8.57 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.575 1.172 . . . . 2.99 110.388 178.576 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 16.1 mt -56.02 145.44 6.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 2.9 109.353 168.373 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . 0.681 ' HB2' ' HB2' ' A' ' 11' ' ' ALA . . . -91.86 -53.56 4.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 1.53 109.298 162.309 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -164.5 174.28 11.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 2.71 109.311 174.3 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.0 p -158.86 175.97 12.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 2.03 108.307 -177.299 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 176.61 -158.65 24.94 Favored Glycine 0 CA--C 1.529 0.908 0 O-C-N 124.543 1.152 . . . . 1.35 111.015 -177.162 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 21.2 tp60 -133.99 120.49 20.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.407 0.71 . . . . 4.32 110.342 -176.684 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 25.1 mt -93.39 166.21 12.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.068 . . . . 1.65 109.32 170.671 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.2 pt-20 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 10.07 110.285 177.618 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.748 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.422 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.428 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.434 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.438 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.686 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.4 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.415 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.661 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 42.8 t -69.01 138.85 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 2.13 109.339 -174.315 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.418 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.544 1.152 . . . . 2.52 109.306 -179.801 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 12.5 tmm? . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.481 0.181 . . . . 10.2 110.981 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 17.7 m -66.67 -26.06 36.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.43 1.081 . . . . 5.12 109.285 -178.874 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 13.1 m-80 62.38 157.57 0.12 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.425 1.078 . . . . 2.61 109.265 178.234 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 164.28 33.69 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.454 1.765 . . . . 1.89 110.998 178.639 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.1 m -155.84 144.51 20.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.571 1.17 . . . . 1.38 110.373 -178.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 5.1 m -135.73 171.69 16.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 1.35 109.354 176.508 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 12.3 p90 -139.82 149.87 44.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 2.75 111.003 177.872 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 25.7 m-85 -126.13 137.7 53.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.51 1.131 . . . . 2.96 111.024 177.295 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -101.48 127.01 48.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 2.18 109.289 177.919 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 14.7 mm -108.01 131.36 58.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 1.2 109.332 -179.255 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -130.21 120.0 23.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 1.4 109.275 178.828 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 61.9 t -98.11 99.0 7.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 1.41 109.289 178.675 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 20.1 m-20 51.86 82.03 0.07 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.135 . . . . 2.81 109.263 -179.827 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.98 43.95 8.7 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.54 1.15 . . . . 1.87 111.001 176.338 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.0 tp10 -152.56 102.33 2.73 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.551 0.795 . . . . 3.12 110.321 178.017 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 115.54 4.31 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.479 1.778 . . . . 1.36 110.969 -179.715 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -75.0 -42.32 57.75 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.394 1.059 . . . . 2.21 109.33 178.387 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 163.7 -169.75 38.79 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.477 1.111 . . . . 1.09 110.936 -178.904 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 43.3 mtt180 -122.11 129.38 52.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 0.743 . . . . 5.15 110.297 -177.859 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 42.6 t -98.34 135.06 34.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 1.89 109.277 179.642 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 87.6 p -110.24 147.21 34.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 2.26 110.006 178.729 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 60.5 m-85 -131.85 132.99 44.15 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 1.093 . . . . 1.73 110.996 -178.667 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.42 ' OE2' ' NZ ' ' A' ' 131' ' ' LYS . 5.2 pt-20 -107.85 127.76 54.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 2.28 110.324 176.011 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 24.3 mt -99.22 155.14 17.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 2.12 109.281 -171.283 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -112.49 72.8 0.79 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 1.85 110.987 177.558 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.43 -24.04 67.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 1.64 109.301 -177.877 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -62.99 -42.84 99.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.481 1.113 . . . . 3.11 109.321 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 35.2 mmtm -88.88 -32.2 17.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 1.119 . . . . 3.65 109.275 -173.84 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -144.26 86.16 8.43 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 1.45 109.281 -177.328 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . 0.415 ' O ' ' CB ' ' A' ' 31' ' ' LYS . 18.4 Cg_endo -74.99 162.85 36.47 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.511 1.795 . . . . 3.75 110.999 164.9 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.415 ' CB ' ' O ' ' A' ' 30' ' ' PRO . 8.6 ttpt 80.82 -52.42 0.32 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.506 1.129 . . . . 4.2 109.316 -178.389 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 5.3 m -57.1 -56.77 17.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 1.35 110.366 174.759 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -53.07 -36.35 60.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.81 109.309 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 9.1 tp10 -67.83 -45.32 75.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 3.38 110.324 -179.084 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.0 t30 -78.6 57.55 2.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.098 . . . . 3.48 109.271 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 24.8 t80 -171.8 -52.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.428 1.08 . . . . 3.86 111.001 179.89 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 27.5 ptt180 -73.12 -22.04 60.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 4.64 110.296 175.866 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -65.89 -21.6 66.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 1.35 109.264 -178.589 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 89.7 mt -75.45 -10.76 59.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 1.58 109.293 -179.313 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.423 ' HA ' ' CE2' ' A' ' 48' ' ' TYR . 2.7 t -81.36 -9.39 59.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 3.65 110.048 172.396 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 2.2 t -149.36 38.43 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 4.37 110.397 178.359 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -91.1 61.69 2.95 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.413 1.071 . . . . 3.65 110.974 -169.461 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.28 -10.05 21.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.415 0.715 . . . . 5.87 110.368 172.244 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -57.18 -34.96 69.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 4.38 109.328 175.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -159.13 -57.25 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.578 1.174 . . . . 4.32 110.973 -176.163 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 21.2 p90 -166.76 179.72 5.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.503 0.767 . . . . 3.54 110.976 -171.558 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -127.79 -114.93 1.86 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.52 1.137 . . . . 3.19 110.994 -179.928 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.534 ' CZ ' ' HB2' ' A' ' 161' ' ' CYS . 0.1 OUTLIER -140.18 25.26 2.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 0.753 . . . . 9.12 110.983 -179.015 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.52 52.31 2.42 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.438 1.086 . . . . 4.19 109.336 -177.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.585 ' O ' ' C ' ' A' ' 51' ' ' SER . . . -107.22 79.86 0.26 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.507 1.129 . . . . 3.39 111.015 170.558 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . 0.585 ' C ' ' O ' ' A' ' 50' ' ' GLY . 4.7 m -26.37 -79.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 0.772 . . . . 6.79 109.979 -173.614 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 42.1 t -69.51 125.27 26.2 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.438 1.086 . . . . 4.5 108.305 -176.052 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -164.83 166.67 19.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 8.81 110.983 -167.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 55.0 m-70 66.61 90.15 0.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 8.39 109.638 167.773 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -57.68 108.03 0.52 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 3.45 110.295 164.718 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 6.2 mt -97.72 133.28 40.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 1.24 109.339 -168.398 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 76.8 mt -126.19 115.23 23.75 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.92 109.279 170.265 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 113.75 3.87 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.463 1.77 . . . . 1.34 111.038 -174.051 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 112.97 -0.11 25.61 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.497 1.123 . . . . 1.22 110.968 -179.613 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.508 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 5.7 t80 -130.16 -67.89 0.72 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.394 0.703 . . . . 2.09 110.998 -179.131 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.579 ' SD ' ' CE1' ' A' ' 113' ' ' PHE . 0.0 OUTLIER 179.82 -176.24 0.31 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 1.73 111.037 -167.655 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . 0.588 ' SG ' HD12 ' A' ' 114' ' ' ILE . 30.5 p -141.47 117.76 10.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.443 1.089 . . . . 3.2 108.281 173.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 18.6 tm0? -114.78 125.13 53.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 6.02 110.263 -174.21 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -142.84 136.28 7.01 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 3.04 111.01 -178.616 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 171.27 -165.41 38.46 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.983 -0.847 . . . . 3.55 110.983 179.592 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 55.65 87.97 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.462 0.742 . . . . 7.59 109.298 179.262 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.585 ' CG ' ' O ' ' A' ' 67' ' ' PHE . 6.6 p90 -170.03 100.21 0.29 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 5.22 111.039 -173.781 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.434 ' O ' HG23 ' A' ' 68' ' ' THR . 13.3 t -171.4 34.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 5.06 110.324 169.714 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 7.6 mmm180 -144.49 -58.04 0.37 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 7.76 110.287 -166.609 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -157.0 -103.72 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 9.06 109.621 -162.169 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 12.0 p30 -97.44 8.34 44.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 6.92 109.3 -166.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 94.47 58.61 1.19 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.532 1.145 . . . . 6.26 110.994 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 14.8 m -142.99 26.0 1.72 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.527 0.78 . . . . 6.05 110.374 171.352 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -91.58 -105.23 1.43 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.544 1.153 . . . . 3.05 110.989 179.912 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 129.51 -111.97 1.27 Allowed Glycine 0 CA--C 1.531 1.048 0 N-CA-C 110.991 -0.843 . . . . 2.93 110.991 175.563 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 22.5 mtpt 69.62 164.05 0.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 5.54 109.295 -177.447 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.6 p -142.97 -165.56 2.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.145 . . . . 2.04 109.99 -173.832 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 1.6 pt -87.78 -12.59 10.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 1.78 109.352 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 29.6 m-85 -108.27 13.98 25.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 2.53 111.1 -175.203 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 92.9 88.81 1.56 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.482 1.114 . . . . 3.47 110.984 169.099 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 81.66 -48.9 0.24 Allowed 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.54 0.788 . . . . 4.78 110.277 166.379 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 27.1 mmtp -138.85 176.71 8.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 4.31 109.265 175.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -133.07 145.03 50.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 3.05 111.002 173.651 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 93.3 mt-10 -67.33 178.03 1.67 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.588 1.18 . . . . 3.35 110.29 -175.847 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -118.52 155.08 31.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 3.69 109.34 171.147 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 62.2 mm-40 -102.45 -78.5 0.54 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 3.71 110.282 -174.287 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -161.7 162.17 29.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 2.45 109.263 -178.117 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 14.2 m-85 -110.52 43.11 1.45 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.491 1.119 . . . . 2.06 110.94 -178.869 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 62.8 mt -65.5 -28.45 44.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 1.08 109.338 177.9 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.464 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.5 mm? -83.8 166.68 17.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.578 1.174 . . . . 2.47 109.297 -177.019 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 42.7 mtmt -135.92 -177.1 4.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 3.25 109.329 -177.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 12.2 m-70 -106.71 96.48 6.48 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.504 1.128 . . . . 2.43 109.512 174.038 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 7.1 p -66.46 -30.9 71.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 1.12 110.399 -179.685 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 155.4 -135.35 4.57 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.491 1.119 . . . . 0.81 111.035 179.227 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.66 34.12 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.497 1.788 . . . . 0.83 110.929 -179.188 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 79.45 40.12 16.56 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.571 1.169 . . . . 0.85 110.933 179.023 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 mm -118.93 125.21 74.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.516 0.774 . . . . 0.87 109.349 179.818 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 13.4 tp -86.67 75.41 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 2.03 109.342 -176.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 42.7 t -80.72 161.77 24.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.085 . . . . 1.65 110.03 175.821 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 7.0 ttt -111.35 149.57 30.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 1.63 110.982 -174.294 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -104.5 151.13 23.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 1.93 109.287 176.731 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 10.6 p-10 -162.77 136.63 6.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.143 . . . . 2.71 109.308 -176.402 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -95.59 45.47 1.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 1.71 109.256 -178.709 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 129.82 -173.15 19.86 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.508 1.13 . . . . 1.11 111.0 -179.723 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 131.67 14.53 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.424 1.75 . . . . 1.42 110.979 178.566 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 50.34 35.81 11.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 3.62 109.276 -177.826 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 98.4 m -127.12 75.16 1.56 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 2.58 110.409 177.59 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -119.9 131.76 55.33 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.426 1.079 . . . . 3.22 109.298 -175.825 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -102.04 25.41 27.95 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.511 1.132 . . . . 3.29 111.001 -177.895 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 4.8 t 61.9 79.61 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 0.721 . . . . 3.5 110.049 174.083 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.67 178.66 8.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.12 . . . . 3.98 110.28 173.376 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . 0.437 ' CD1' ' N ' ' A' ' 112' ' ' PHE . 1.5 p90 -140.55 157.24 45.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 3.15 111.051 175.926 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.678 ' CZ ' HG23 ' B' ' 204' ' ' MVA . 6.2 t80 -104.83 -29.0 10.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 4.67 110.95 -167.268 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . 0.588 HD12 ' SG ' ' A' ' 62' ' ' CYS . 2.9 mt 46.2 82.8 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.465 1.103 . . . . 1.21 109.26 -172.602 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 77.4 m -64.99 120.6 12.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 1.44 108.259 172.705 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 59.8 m -110.19 26.53 10.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 1.41 110.416 178.438 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -169.39 -175.65 2.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.13 . . . . 0.64 109.249 177.62 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.1 ttmt -78.96 94.6 5.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 4.22 109.298 179.257 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 65.7 p -104.33 76.32 1.31 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.113 . . . . 0.98 110.418 177.273 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -96.84 6.54 48.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 3.06 110.288 -169.338 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.8 p90 -98.55 8.04 45.39 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 107.983 -1.117 . . . . 0.97 107.983 178.406 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . 0.46 HD22 ' HN2' ' B' ' 204' ' ' MVA . 62.8 mt -118.47 4.46 11.77 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 1.09 109.301 177.635 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -78.01 153.92 31.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 2.63 109.252 -172.866 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 59.76 23.82 59.27 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.451 1.094 . . . . 2.64 111.048 -179.661 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 35.7 mmtt -140.19 -55.96 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 0.763 . . . . 6.27 109.273 -175.856 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 84.7 m-70 -99.22 158.08 15.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 2.78 109.612 -175.048 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 33.3 t -92.15 135.57 26.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.469 1.106 . . . . 1.02 109.346 -171.526 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 9.9 t -119.68 134.91 61.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.69 109.251 170.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 26.7 p90 -148.13 29.68 0.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 3.31 110.986 -174.454 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -176.31 160.37 28.06 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.471 1.107 . . . . 0.82 110.999 176.835 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . 0.42 ' NZ ' ' OE2' ' A' ' 23' ' ' GLU . 0.4 OUTLIER -147.43 121.82 9.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 0.766 . . . . 2.74 109.332 179.073 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 68.5 t -60.31 118.26 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.09 109.284 -178.455 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 5.2 ttpm? -87.1 -47.54 8.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 3.31 109.285 178.051 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 37.5 mt-10 -140.14 149.16 42.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 2.7 110.285 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 111.61 5.32 26.05 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.499 1.124 . . . . 0.76 111.001 177.458 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.22 -35.11 62.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 1.44 111.036 177.787 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 14.5 p-10 -67.27 -29.44 69.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.425 1.078 . . . . 3.19 109.332 -178.877 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 31.6 mm -77.32 -36.88 24.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.559 1.162 . . . . 0.88 109.308 178.456 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 66.3 t -63.83 -34.81 70.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.97 109.292 175.242 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -73.15 -33.66 65.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 3.78 110.317 177.774 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.48 -58.23 7.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.96 109.289 -179.219 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 20.4 ptm -62.61 -22.73 66.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 1.94 110.98 -174.836 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -66.69 -41.23 88.38 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.497 1.123 . . . . 2.33 110.313 176.093 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 75.1 ttt180 -55.93 -28.87 58.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.443 1.089 . . . . 6.59 110.269 -174.705 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 96.0 m-85 -96.92 28.85 3.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 2.7 110.973 -176.683 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -100.76 -149.98 23.88 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.447 1.092 . . . . 1.7 111.04 173.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 8.0 m -143.68 -88.85 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 0.757 . . . . 2.97 109.983 177.214 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 78.7 ttt180 -174.61 -53.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 8.81 110.298 -175.737 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 18.8 p-10 -71.59 -32.33 67.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 4.11 109.261 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 129.79 62.03 0.1 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.516 1.135 . . . . 2.36 111.032 179.729 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 15.2 ttmm -146.96 143.18 28.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 0.754 . . . . 5.12 109.264 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 34.6 p -88.52 150.66 22.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 2.84 110.428 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 21.3 p -72.96 -18.34 61.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.105 . . . . 3.94 109.985 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -149.74 -91.31 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 4.99 109.291 173.349 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 18.4 mttt -154.59 137.92 15.78 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.576 1.173 . . . . 4.19 109.333 178.876 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 10.9 mm -116.89 102.11 13.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 1.71 109.331 178.745 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 45.8 p -101.86 132.19 47.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.424 1.077 . . . . 2.67 110.415 -167.315 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 79.6 mt -78.55 98.57 2.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 1.8 109.283 170.218 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -61.12 -51.91 67.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 1.15 109.299 -175.79 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -176.29 157.1 1.7 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 3.04 109.311 -179.634 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . 0.534 ' HB2' ' CZ ' ' A' ' 48' ' ' TYR . 0.0 OUTLIER -138.43 167.85 21.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 2.37 108.341 176.317 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -157.55 164.22 32.94 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.563 1.164 . . . . 1.37 111.039 -178.707 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 40.9 tt0 -109.07 132.13 54.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 0.758 . . . . 3.11 110.336 -177.307 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.9 mt -114.98 76.04 0.97 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 1.67 109.236 -179.718 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 31.3 tp10 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 7.28 110.313 179.666 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.789 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.403 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.419 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.42 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.434 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.67 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.356 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.416 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.672 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 61.9 t -73.35 137.6 23.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 1.65 109.322 -172.087 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.415 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.439 1.087 . . . . 1.71 109.27 -179.279 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.412 ' O ' ' C ' ' A' ' 2' ' ' VAL . 11.3 tpt . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.526 0.203 . . . . 10.21 110.958 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.598 ' O ' ' CG ' ' A' ' 3' ' ' ASN . 35.6 m 39.79 40.06 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 5.82 109.239 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . 0.598 ' CG ' ' O ' ' A' ' 2' ' ' VAL . 4.9 p30 55.62 148.32 0.05 OUTLIER Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.428 1.08 . . . . 4.09 109.317 -176.646 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 145.82 31.81 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.525 1.803 . . . . 1.35 111.037 173.437 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.454 HG23 ' O ' ' A' ' 22' ' ' PHE . 43.0 m -118.94 144.01 46.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.38 110.437 173.71 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 19.7 m -136.61 170.39 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 1.46 109.329 -178.879 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 16.6 p90 -162.68 164.74 26.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 3.07 111.006 -178.526 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.518 ' CZ ' HD11 ' A' ' 10' ' ' ILE . 8.2 p90 -154.97 160.05 40.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 4.73 110.959 177.837 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.446 ' C ' HD12 ' A' ' 10' ' ' ILE . 6.4 t70 -102.48 147.83 26.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 2.63 109.321 -172.526 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.55 HD12 ' N ' ' A' ' 10' ' ' ILE . 3.6 mp -114.78 131.2 67.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 1.2 109.293 175.302 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -116.47 118.86 33.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 1.03 109.322 -178.203 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 90.1 t -99.23 96.15 4.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.484 1.115 . . . . 1.51 109.365 177.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 15.4 m-20 52.94 83.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 2.41 109.251 178.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.92 41.79 10.9 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.487 1.117 . . . . 1.78 111.052 174.662 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -154.79 127.39 4.04 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.495 0.762 . . . . 2.89 110.327 177.37 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 114.71 4.09 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.443 1.76 . . . . 1.3 110.993 179.513 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 25.7 tp -80.81 -43.9 19.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 1.99 109.256 -178.562 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 162.33 -169.38 37.63 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.471 1.107 . . . . 0.85 111.035 -178.209 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.41 ' NH1' ' OD2' ' A' ' 9' ' ' ASP . 6.2 mtm-85 -125.81 147.44 49.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 0.767 . . . . 5.31 110.273 -176.789 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 85.1 t -124.99 136.46 60.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 2.39 109.357 175.636 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 91.5 p -117.67 167.95 10.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 2.57 109.955 -174.331 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.454 ' O ' HG23 ' A' ' 5' ' ' THR . 80.9 m-85 -145.95 134.4 21.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 2.49 110.987 178.514 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.488 ' O ' ' C ' ' A' ' 24' ' ' LEU . 32.9 mt-10 -66.77 -12.52 59.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 3.04 110.234 -179.313 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.488 ' C ' ' O ' ' A' ' 23' ' ' GLU . 1.0 OUTLIER 31.04 84.31 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 2.75 109.33 -175.865 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 28.8 m-85 -72.43 76.93 1.04 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 2.0 111.007 179.296 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -79.86 -6.03 56.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.97 109.333 177.565 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.3 t70 -47.66 -57.19 5.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.549 1.156 . . . . 2.26 109.327 -176.439 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.577 ' HD3' HD11 ' A' ' 90' ' ' LEU . 10.7 ptmm? -106.85 -6.99 17.31 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.548 1.155 . . . . 6.53 109.31 -168.017 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -141.35 69.54 26.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 1.18 109.329 179.859 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 58.03 4.72 Favored 'Trans proline' 0 C--N 1.361 1.219 0 O-C-N 124.519 1.8 . . . . 2.7 111.007 175.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 32.7 ttmt -158.25 -53.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 3.63 109.265 178.526 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -55.22 -44.93 75.88 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 1.35 110.44 170.335 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.65 -35.43 72.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.83 109.34 -179.519 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.1 tm-20 -57.31 -50.48 72.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 3.85 110.348 -177.48 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 21.5 m-80 -50.99 -58.3 6.4 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.467 1.105 . . . . 2.85 109.286 179.728 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 18.2 t80 -60.49 -38.6 84.8 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 3.65 111.031 -176.773 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.8 ttt180 -64.5 -39.84 94.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 4.73 110.301 -178.457 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -67.63 -36.38 80.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.89 109.335 -177.556 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 68.4 mt -77.63 -4.49 46.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 1.31 109.268 -174.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.0 -2.41 58.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 2.29 110.032 174.042 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.493 ' O ' ' C ' ' A' ' 42' ' ' GLY . 12.4 t -155.75 27.78 0.38 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 2.54 110.434 -179.388 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . 0.493 ' C ' ' O ' ' A' ' 41' ' ' THR . . . -34.01 -77.6 0.04 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.476 1.11 . . . . 2.57 110.956 -166.513 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 21.9 mm-40 47.45 29.85 1.46 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.46 0.741 . . . . 8.14 110.327 -167.4 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.14 30.34 0.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 4.25 109.285 -175.634 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 138.31 -58.16 0.63 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.481 1.113 . . . . 4.45 110.964 -179.131 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 29.2 p90 -171.51 -171.55 0.94 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.539 0.788 . . . . 4.07 111.028 -177.484 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 141.57 105.43 0.57 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.566 1.166 . . . . 3.02 110.988 177.357 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 19.0 m-85 42.94 62.7 1.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 0.731 . . . . 6.69 110.968 174.559 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 14.9 tppt? -159.51 92.85 1.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 2.57 109.339 178.32 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 111.84 -16.38 25.81 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.444 1.09 . . . . 2.71 110.975 179.031 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.69 153.93 41.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 4.38 109.997 -179.715 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . 0.634 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 8.2 p -143.99 96.73 2.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 3.75 108.301 -177.637 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.634 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 32.1 p90 45.31 -173.93 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.415 1.072 . . . . 7.21 111.051 177.256 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . 0.444 ' CG ' ' O ' ' A' ' 54' ' ' HIS . 5.1 t-160 -173.28 69.93 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 4.01 109.626 179.369 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 4.2 ttm-85 75.81 107.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 4.95 110.29 -179.569 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 39.2 mt -117.67 129.54 73.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.77 109.306 178.638 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.691 HG23 ' HD2' ' A' ' 58' ' ' PRO . 70.1 mt -135.06 137.23 26.53 Favored Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.543 1.152 . . . . 0.87 109.281 -173.76 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . 0.691 ' HD2' HG23 ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.06 117.94 5.08 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.44 1.758 . . . . 1.7 110.947 -167.864 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.1 38.36 47.58 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.504 1.127 . . . . 0.87 111.055 176.487 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -144.17 -65.18 0.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 0.739 . . . . 1.93 111.031 177.002 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.517 ' HG3' ' CD2' ' A' ' 113' ' ' PHE . 2.7 tmm? -169.96 146.43 3.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 1.87 111.061 -169.172 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . 0.537 ' SG ' ' SD ' ' A' ' 142' ' ' MET . 14.3 p -118.17 123.44 45.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 2.64 108.274 159.018 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -104.6 164.2 11.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.116 . . . . 5.53 110.326 -173.098 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -131.43 143.33 14.8 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 2.73 111.011 176.817 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -149.1 148.01 18.98 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 110.97 -0.852 . . . . 3.21 110.97 179.354 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.417 ' O ' ' HB3' ' A' ' 67' ' ' PHE . 6.9 t0 -149.39 148.63 29.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.56 0.8 . . . . 7.88 109.242 -172.373 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.446 ' O ' ' CB ' ' A' ' 68' ' ' THR . 13.5 t80 78.98 31.86 0.29 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 6.28 111.001 158.332 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.446 ' CB ' ' O ' ' A' ' 67' ' ' PHE . 0.7 OUTLIER 173.78 -53.92 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.122 . . . . 4.96 110.383 170.872 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 61.5 mmt-85 -148.71 101.86 3.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 7.99 110.261 -169.489 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 6.8 m-70 -90.67 59.08 4.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 6.81 109.637 174.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -178.72 -43.75 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 9.35 109.25 -177.731 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -81.41 -75.94 1.08 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.51 1.132 . . . . 5.41 111.027 -179.588 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.4 t -161.58 -50.45 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 0.746 . . . . 5.77 110.384 176.661 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 42.03 -129.85 4.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.459 1.099 . . . . 3.91 110.985 178.679 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 82.21 -76.09 2.26 Favored Glycine 0 CA--C 1.53 1.001 0 N-CA-C 111.043 -0.823 . . . . 3.43 111.043 177.604 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 54.9 mttm 64.43 161.49 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 0.728 . . . . 5.49 109.251 -178.029 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.0 t -117.81 165.67 13.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 2.06 110.006 -178.013 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 10.2 pt -78.33 -15.11 13.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 1.7 109.303 -177.013 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 44.4 m-85 -87.54 -6.72 58.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.463 1.102 . . . . 2.61 110.947 -177.912 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 118.72 69.68 0.34 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.534 1.146 . . . . 3.06 110.965 175.597 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 83.47 -39.75 0.08 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.469 0.746 . . . . 3.18 110.304 170.279 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -153.53 174.41 14.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 4.87 109.262 178.852 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -153.91 173.26 16.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 2.53 111.012 179.465 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -65.34 179.53 0.75 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 4.67 110.304 -170.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -109.87 -161.48 0.76 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.608 1.193 . . . . 3.33 109.277 177.04 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.401 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 0.5 OUTLIER -149.12 -72.59 0.19 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 4.65 110.296 -179.369 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . 0.401 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 3.3 p30 179.3 172.02 0.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 2.19 109.244 -174.689 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 64.7 m-85 -117.69 42.68 2.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 1.88 111.04 177.52 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 37.0 mt -60.2 -42.3 89.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 1.26 109.323 178.188 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.577 HD11 ' HD3' ' A' ' 28' ' ' LYS . 5.2 mp -77.28 161.13 28.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 2.25 109.272 176.477 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 11.6 mtpp -134.38 179.62 6.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 3.71 109.341 -175.607 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 12.9 m80 -99.69 87.83 3.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 2.16 109.535 176.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.9 p -67.59 -42.46 82.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.87 110.352 -176.556 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 173.72 -144.58 7.74 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.398 1.061 . . . . 0.53 110.959 -178.077 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 150.19 38.07 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.481 1.779 . . . . 0.72 110.99 -176.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 100.32 -24.88 30.41 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.418 1.074 . . . . 2.09 111.02 178.715 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.0 mm -63.45 142.62 16.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 0.94 109.312 -177.574 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.3 tt -114.83 114.72 25.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 2.25 109.268 175.498 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . 0.448 ' HG ' ' HD1' ' A' ' 113' ' ' PHE . 3.5 p -109.42 173.13 6.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.155 . . . . 1.98 109.968 -179.245 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 22.1 mmm -118.33 127.79 54.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 1.89 110.958 179.494 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -77.46 147.45 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 1.74 109.285 176.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 2.8 p30 -157.92 146.8 19.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 2.95 109.248 -177.041 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -105.09 19.17 21.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 2.22 109.309 -179.666 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 146.41 -165.54 28.27 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.477 1.11 . . . . 2.05 110.958 -175.151 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.98 123.91 8.25 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.441 1.759 . . . . 2.46 111.004 -179.68 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.8 m120 66.45 42.72 2.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 3.54 109.294 174.439 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 26.7 p -118.47 -2.36 11.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.556 1.16 . . . . 2.69 110.383 176.265 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 69.5 m-80 -54.82 116.77 2.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 3.8 109.284 179.053 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -116.77 37.32 3.41 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.487 1.117 . . . . 2.66 110.974 -177.424 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 15.4 m 61.53 27.64 17.1 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.486 0.757 . . . . 3.74 110.067 174.847 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.0 mp0 -91.73 73.99 5.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 4.67 110.286 173.662 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 30.4 p90 -62.41 168.35 3.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.146 . . . . 3.03 111.018 -176.153 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.517 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 16.2 t80 -150.52 112.73 4.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 5.4 110.992 -173.463 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 21.6 mt -82.48 141.59 14.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 1.38 109.361 -179.866 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 6.5 m -100.61 135.58 41.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.47 1.106 . . . . 1.57 108.31 176.262 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.6 m -116.01 15.67 16.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 1.69 110.435 171.182 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.89 176.43 3.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.417 1.073 . . . . 0.67 109.234 178.385 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . 0.466 ' NZ ' ' OE1' ' A' ' 120' ' ' GLU . 31.8 tttm -68.33 124.89 24.75 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.479 1.112 . . . . 3.61 109.307 178.384 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 2.2 p -126.9 78.33 1.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.429 1.081 . . . . 0.81 110.36 -178.445 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . 0.466 ' OE1' ' NZ ' ' A' ' 118' ' ' LYS . 10.7 pt-20 -80.53 -19.28 46.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 3.86 110.315 -173.057 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 4.8 p90 -85.31 -5.76 59.29 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.938 -1.134 . . . . 1.24 107.938 -174.879 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 96.5 mt -108.99 4.01 22.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.82 109.285 176.059 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -80.42 125.6 30.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 2.87 109.303 -178.097 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 97.63 -21.39 46.35 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.534 1.146 . . . . 2.19 111.037 179.357 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 26.9 tptp -90.04 -39.94 12.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 6.05 109.268 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 6.2 m-70 -104.79 151.52 23.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.563 1.164 . . . . 1.93 109.609 -175.915 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 85.6 t -96.86 129.83 46.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 1.17 109.281 177.83 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 70.7 t -105.62 118.06 52.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.64 109.363 179.399 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 19.7 p90 -131.93 7.67 4.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 3.43 110.977 -177.367 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -153.83 158.85 28.35 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.612 1.195 . . . . 0.79 111.007 -175.211 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -153.92 138.59 16.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 0.785 . . . . 2.6 109.316 177.56 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 74.0 t -77.0 105.76 6.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 1.21 109.25 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 6.0 ptmm? -73.2 -37.8 66.34 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.08 . . . . 3.75 109.3 175.804 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -147.45 143.36 27.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 3.01 110.278 -179.811 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 119.28 -0.74 14.43 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.467 1.104 . . . . 0.98 110.973 176.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.28 -30.47 50.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 0.789 . . . . 1.74 111.052 177.308 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.9 t-20 -66.25 -39.06 89.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 2.98 109.291 177.358 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 30.2 mm -72.49 -32.86 43.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.92 109.299 -178.78 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 37.1 t -63.99 -49.07 83.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 1.03 109.288 174.814 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -59.85 -33.5 71.87 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.561 1.163 . . . . 3.63 110.316 178.67 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -67.65 -48.56 66.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 0.86 109.236 -178.565 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . 0.537 ' SD ' ' SG ' ' A' ' 62' ' ' CYS . 6.4 ptm -73.25 -15.78 61.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 1.71 111.021 -178.019 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -84.81 -1.03 55.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 3.96 110.288 176.435 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.88 -44.03 12.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 6.37 110.309 176.359 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 40.3 m-85 -66.78 -51.03 60.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 2.99 110.983 -177.687 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -86.93 137.26 14.63 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.536 1.147 . . . . 3.18 111.046 169.864 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . 0.428 ' HA ' ' CG ' ' A' ' 58' ' ' PRO . 3.9 m 174.64 -67.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.753 . . . . 5.5 109.986 -160.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 33.0 ttt-85 -72.33 -70.8 0.32 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 9.85 110.289 -166.053 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.2 p-10 -105.55 47.34 0.88 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 4.19 109.318 -163.299 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . 0.465 ' O ' ' CB ' ' A' ' 151' ' ' LYS . . . 55.58 84.53 0.03 OUTLIER Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.466 1.104 . . . . 2.52 111.012 -178.239 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . 0.465 ' CB ' ' O ' ' A' ' 150' ' ' GLY . 6.4 pttt 85.83 158.82 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.558 0.799 . . . . 3.75 109.289 178.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 11.3 t -77.11 -172.17 2.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 3.37 110.371 -173.603 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 22.9 m -134.56 62.16 1.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 5.29 109.988 179.238 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -159.29 -151.56 0.27 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.461 1.101 . . . . 4.07 109.305 -177.003 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 97.3 mttt -123.3 85.35 2.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 4.8 109.326 -176.384 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 19.8 mt -95.74 98.19 7.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.158 . . . . 1.77 109.282 169.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 6.4 p -119.16 154.63 32.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 1.76 110.435 -172.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 96.7 mt -86.57 112.92 23.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.137 . . . . 1.3 109.291 177.926 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -64.04 -59.31 4.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 1.2 109.322 -179.419 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 26.0 m-20 -156.09 169.5 24.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 3.57 109.288 -177.223 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 5.6 p -129.59 161.87 29.54 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 2.7 108.278 179.751 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -137.81 171.92 23.07 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.495 1.122 . . . . 1.66 111.005 -179.062 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -147.28 115.14 6.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 3.27 110.355 -179.185 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 3.6 mt -87.63 73.26 9.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.63 109.299 -177.478 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.16 . . . . 5.45 110.193 -179.412 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.953 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.411 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.435 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.659 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.389 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.41 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.71 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 28.7 t -78.7 135.53 25.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 2.16 109.366 -173.466 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.428 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 2.29 109.27 178.586 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.511 ' O ' ' C ' ' A' ' 2' ' ' VAL . 12.5 ptt? . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.508 0.194 . . . . 10.37 110.999 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.511 ' C ' ' O ' ' A' ' 1' ' ' MET . 6.7 m 33.5 61.5 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 3.9 109.306 176.79 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 66.1 m-20 60.12 92.02 0.07 OUTLIER Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 2.76 109.219 178.437 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 164.05 34.15 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.436 1.756 . . . . 1.73 111.029 -178.482 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 28.3 m -122.1 139.07 54.16 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.584 1.177 . . . . 1.26 110.461 -179.45 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 6.3 m -128.96 164.96 29.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.45 109.291 -178.077 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 26.1 p90 -118.0 156.03 29.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.09 . . . . 2.83 110.999 176.304 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.494 ' CE2' HD11 ' A' ' 10' ' ' ILE . 14.2 t80 -145.81 105.57 3.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 4.2 110.946 -172.62 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.409 ' C ' HD12 ' A' ' 10' ' ' ILE . 7.5 t0 -96.44 129.35 43.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 2.11 109.297 -170.457 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.494 HD11 ' CE2' ' A' ' 8' ' ' PHE . 1.7 mp -108.2 138.87 32.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 1.44 109.268 178.594 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -120.66 125.57 48.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.95 109.334 177.811 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.517 HG22 ' CD1' ' A' ' 156' ' ' ILE . 42.3 t -108.41 99.02 7.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.605 1.191 . . . . 0.94 109.314 177.358 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 88.5 m-20 50.94 83.03 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 2.58 109.286 179.162 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.45 43.99 10.82 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.554 1.158 . . . . 1.28 111.027 174.863 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -154.98 119.69 2.56 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.562 0.801 . . . . 3.52 110.288 177.712 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.92 114.03 3.93 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.433 1.754 . . . . 0.9 111.009 178.622 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 26.9 tp -75.78 -43.82 44.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 2.27 109.349 -178.202 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 151.44 -176.3 29.94 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.51 1.131 . . . . 0.83 110.968 -178.802 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -112.15 132.1 55.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 0.772 . . . . 4.91 110.364 -177.76 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 54.3 t -84.99 -60.88 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.418 1.074 . . . . 2.94 109.23 -176.567 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 74.15 137.58 0.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 2.16 109.997 178.106 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 52.6 m-85 -133.61 163.08 30.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.569 1.168 . . . . 1.99 110.96 -178.38 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -112.72 130.28 56.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 2.3 110.288 172.015 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 33.2 mt -102.32 110.93 23.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 1.125 . . . . 2.49 109.292 -174.88 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -77.19 77.5 3.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 2.39 111.026 -179.428 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.85 -19.7 57.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.89 109.351 -179.388 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.0 t70 -54.69 -42.44 71.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 2.57 109.289 -179.883 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 44.4 mttm -101.21 -38.12 8.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 3.04 109.271 -171.016 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.3 m -138.4 84.96 18.65 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.88 109.285 -177.024 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -28.71 8.95 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.453 1.764 . . . . 2.46 110.985 -176.812 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 60.1 mttp -63.93 -58.88 5.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 1.125 . . . . 4.31 109.358 -177.711 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -62.43 -38.77 91.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.586 1.179 . . . . 1.12 110.444 -178.59 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.26 -42.62 96.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 1.147 . . . . 0.77 109.251 -177.758 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 17.8 tt0 -62.62 -42.99 99.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 2.86 110.265 -176.522 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 55.3 t30 -51.02 -46.61 61.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 2.87 109.28 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 8.8 t80 -72.48 -39.45 67.7 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.142 . . . . 3.64 110.938 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.7 ttp180 -54.91 -45.07 74.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 6.39 110.32 179.416 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.76 -33.06 75.08 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.487 1.117 . . . . 0.9 109.272 -174.677 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 66.3 mt -75.18 -4.85 41.21 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.526 1.141 . . . . 1.56 109.361 -176.408 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 5.6 t -105.12 -43.56 5.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.452 1.095 . . . . 2.75 109.991 172.107 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.657 HG23 ' O ' ' A' ' 41' ' ' THR . 9.8 t -138.73 86.1 2.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 4.58 110.356 176.642 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . 0.571 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -146.99 86.92 0.16 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 3.46 110.974 -175.607 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 48.5 mm-40 -59.13 -23.51 62.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 0.808 . . . . 6.81 110.317 166.65 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.15 -25.19 17.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 4.01 109.301 179.533 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . 0.668 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -122.23 15.54 8.75 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 5.31 111.028 -170.65 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.668 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 28.2 p90 44.11 -174.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 2.95 110.941 -179.688 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -114.71 167.24 12.27 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.445 1.091 . . . . 2.6 111.001 -176.118 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.505 ' O ' ' C ' ' A' ' 49' ' ' LYS . 0.9 OUTLIER -62.75 -67.6 0.41 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 0.751 . . . . 7.61 110.998 -178.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . 0.505 ' C ' ' O ' ' A' ' 48' ' ' TYR . 40.4 mttm 28.34 47.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 2.81 109.302 -172.354 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.47 ' O ' ' C ' ' A' ' 51' ' ' SER . . . -74.06 71.98 1.4 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.464 1.102 . . . . 4.21 110.998 178.828 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . 0.47 ' C ' ' O ' ' A' ' 50' ' ' GLY . 50.0 m -33.57 126.43 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 0.778 . . . . 5.13 109.99 179.385 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 79.43 -168.06 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 4.35 108.321 174.445 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 11.6 p90 -150.82 163.23 39.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 7.43 111.002 -173.399 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 89.7 m-70 -63.48 -85.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.614 1.197 . . . . 3.12 109.669 177.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -166.47 135.62 3.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 4.04 110.241 178.038 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 38.8 mt -101.25 135.26 38.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 1.16 109.272 -175.747 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.416 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 66.9 mt -127.33 128.23 24.09 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.95 109.242 174.283 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . 0.416 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -74.99 127.15 10.46 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.448 1.762 . . . . 1.02 111.007 -177.36 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 77.26 44.41 13.55 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.552 1.158 . . . . 0.85 110.975 178.396 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.476 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 3.5 t80 -155.48 -66.79 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.587 0.816 . . . . 1.98 110.992 173.45 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.476 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -174.69 164.03 3.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 1.38 111.076 -176.418 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 86.0 m -131.91 171.09 13.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 2.4 108.325 172.034 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 1.6 pm0 -161.98 172.88 15.25 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.111 . . . . 5.93 110.328 177.598 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -81.08 -128.26 0.87 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.495 1.122 . . . . 3.59 111.004 177.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -152.67 -168.86 17.27 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.988 -0.845 . . . . 3.06 110.988 -174.07 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -91.32 171.6 9.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.413 0.713 . . . . 5.53 109.309 177.574 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 25.4 t80 -137.8 -63.3 0.58 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 5.11 110.965 -179.41 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -101.68 -27.29 13.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 5.03 110.407 -174.342 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.418 ' HB2' ' C ' ' A' ' 74' ' ' GLY . 0.1 OUTLIER -85.74 -43.38 13.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 10.26 110.297 -171.837 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.459 ' O ' ' CB ' ' A' ' 71' ' ' ASN . 0.4 OUTLIER 56.61 92.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 4.66 109.597 176.847 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.459 ' CB ' ' O ' ' A' ' 70' ' ' HIS . 15.2 t-20 82.41 -52.16 0.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 5.31 109.293 172.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . 0.43 ' C ' ' HG1' ' A' ' 73' ' ' THR . . . -43.34 -57.36 4.37 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.448 1.093 . . . . 4.81 111.019 -177.844 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.516 HG23 ' O ' ' B' ' 206' ' ' ABA . 23.4 m -152.03 -68.87 0.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 0.783 . . . . 4.07 110.403 -179.823 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . 0.418 ' C ' ' HB2' ' A' ' 69' ' ' ARG . . . -175.69 -80.11 0.05 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.535 1.147 . . . . 3.88 110.983 -179.391 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -159.4 -160.7 10.62 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 110.995 -0.842 . . . . 2.38 110.995 -172.496 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 67.9 mttt -128.77 171.06 12.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 0.763 . . . . 4.94 109.322 -179.343 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 7.9 p -115.0 168.41 9.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 2.44 110.01 179.436 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 3.9 pt -68.1 -22.83 28.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 2.57 109.285 179.353 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 74.4 m-85 -89.56 -8.48 52.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.528 1.143 . . . . 2.98 110.979 -177.574 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 139.17 -178.42 19.53 Favored Glycine 0 CA--C 1.528 0.88 0 O-C-N 124.486 1.116 . . . . 2.86 111.044 179.235 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 30.3 tt0 -54.29 -34.78 61.63 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.417 0.716 . . . . 3.39 110.356 177.417 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 27.2 mttp -144.27 162.8 35.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 4.02 109.339 177.716 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 17.4 p90 -162.97 158.17 21.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.145 . . . . 2.17 111.059 169.931 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.2 pm0 -60.29 164.97 3.83 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 3.35 110.263 -169.239 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -94.27 148.42 22.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 3.29 109.313 177.529 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 4.6 mp0 -72.4 -73.99 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 4.27 110.329 -174.229 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 15.8 p30 -168.61 177.88 4.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.158 . . . . 2.22 109.324 -175.466 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 69.4 m-85 -118.37 41.15 3.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 2.09 111.046 177.699 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 77.7 mt -60.93 -44.65 98.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.128 . . . . 0.85 109.273 178.659 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mp -81.13 165.97 21.1 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.503 1.127 . . . . 2.23 109.284 178.933 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 24.4 pttm -143.35 -179.94 6.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 4.82 109.21 -177.042 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 9.2 m80 -97.14 96.0 8.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 2.11 109.612 179.083 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 18.3 p -74.78 -41.29 60.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.88 110.408 -177.887 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 171.47 -140.55 5.93 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.476 1.11 . . . . 0.51 111.068 -179.508 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 153.12 41.53 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.469 1.773 . . . . 0.68 111.035 -178.668 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 83.45 29.72 32.24 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.511 1.132 . . . . 0.74 111.021 176.669 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.6 mm -117.27 133.15 64.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 0.763 . . . . 0.78 109.285 -177.041 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 6.2 tt -97.6 102.23 13.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 2.11 109.26 -179.75 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 12.8 t -104.43 174.39 5.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 1.8 110.027 -173.791 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 5.7 tpt -126.45 140.0 52.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.155 . . . . 2.2 111.037 -174.088 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . 0.438 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -95.69 -96.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 2.73 109.306 -172.572 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . 0.438 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 8.0 m-20 78.66 120.55 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.413 1.07 . . . . 4.4 109.289 177.753 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -78.78 59.86 2.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 1.52 109.34 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 117.54 -178.54 17.04 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.444 1.09 . . . . 1.24 110.99 -178.833 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 136.25 20.05 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.445 1.761 . . . . 1.48 110.994 179.401 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 63.1 40.24 9.22 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.567 1.167 . . . . 3.06 109.294 171.66 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 9.5 p -118.54 1.35 11.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 2.96 110.443 170.415 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . 0.446 ' OD1' ' C ' ' A' ' 108' ' ' ASN . 13.8 t-20 -58.18 115.41 2.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.142 . . . . 4.52 109.329 179.71 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -121.75 -61.67 0.22 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.49 1.119 . . . . 2.57 110.968 175.009 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 3.7 m -167.26 77.82 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 0.783 . . . . 3.21 109.975 175.656 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 5.4 pm0 -154.35 98.71 2.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 5.27 110.307 -176.678 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -123.92 150.16 45.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 4.18 110.998 -178.02 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 29.8 m-85 -130.55 133.2 46.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 5.08 111.019 -174.619 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 3.9 mt -94.87 131.26 42.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 1.07 109.31 -179.116 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 64.7 m -94.16 136.62 34.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 1.36 108.314 -175.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 36.0 p -111.68 20.39 17.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 2.39 110.48 176.814 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.75 170.28 3.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.67 109.27 -172.13 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 31.3 tttp -80.0 85.56 5.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 3.89 109.309 -176.647 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 72.9 p -93.44 85.34 4.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 1.09 110.381 175.73 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -103.74 14.77 30.29 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.449 1.093 . . . . 2.75 110.293 -170.189 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 17.1 p90 -100.46 1.77 41.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 1.07 107.994 173.238 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . 0.75 HD22 ' HN2' ' B' ' 204' ' ' MVA . 20.2 mt -111.13 -7.55 14.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 1.4 109.287 175.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 37.7 t70 -51.83 -61.41 2.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.424 1.078 . . . . 2.3 109.317 -163.17 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -77.83 -8.38 87.28 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.46 1.1 . . . . 1.99 111.03 -170.649 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.3 mmmm -101.29 -8.52 22.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 5.44 109.357 -176.323 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -125.09 170.69 10.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 2.08 109.593 -175.37 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 2.2 t -125.67 137.76 56.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 1.08 109.337 179.762 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 3.2 t -115.88 134.16 60.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.8 109.278 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 21.0 p90 -153.75 28.82 0.48 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 3.44 110.982 -173.903 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 176.21 174.83 43.06 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.546 1.154 . . . . 0.69 111.042 178.562 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 10.4 pttp -153.2 170.91 19.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 0.734 . . . . 3.32 109.352 179.744 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 70.6 t -79.23 143.91 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 1.31 109.322 176.202 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 19.5 ttpt -87.85 -76.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 5.59 109.304 -178.552 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 51.7 mt-10 -148.84 55.76 1.01 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 2.97 110.276 -176.881 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -144.05 26.53 2.04 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.442 1.089 . . . . 0.92 110.978 -176.768 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 88.7 mmm -59.92 -39.52 85.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 0.756 . . . . 1.92 111.021 178.856 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -63.84 -37.17 86.39 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.541 1.151 . . . . 3.05 109.29 -179.258 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 32.6 mm -70.92 -40.76 76.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.13 . . . . 1.14 109.32 -177.03 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 42.6 t -66.82 -46.38 85.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.88 109.275 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -67.4 -39.73 85.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 3.57 110.23 -176.098 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.53 -35.26 72.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.457 1.098 . . . . 1.38 109.249 178.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 16.8 ttp -61.79 -26.33 68.03 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.415 1.072 . . . . 1.71 110.987 -176.838 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 76.2 mt-10 -69.0 -21.1 64.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 2.74 110.267 -176.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 7.5 ptm180 -65.11 -22.82 67.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 7.16 110.302 -177.121 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 41.0 m-85 -86.34 -25.75 25.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 3.37 111.021 179.269 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -65.48 168.78 30.32 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.454 1.096 . . . . 2.05 111.009 176.206 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 11.3 m -153.98 -77.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 0.77 . . . . 3.49 109.995 -177.241 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 54.8 ttm-85 -167.46 -44.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 6.91 110.249 -170.668 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 9.7 p30 -65.21 -14.02 59.65 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.503 1.127 . . . . 3.19 109.287 -179.198 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 99.89 -36.56 4.03 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.498 1.123 . . . . 2.75 110.989 171.11 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . 0.419 ' O ' ' C ' ' A' ' 152' ' ' THR . 5.5 tppt? -102.38 51.93 0.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.564 0.803 . . . . 4.71 109.356 -173.633 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . 0.419 ' C ' ' O ' ' A' ' 151' ' ' LYS . 48.1 p 38.17 -149.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 3.07 110.408 177.372 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 93.6 p -133.52 17.58 3.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 3.58 110.065 169.673 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 88.8 mttt -139.37 -119.41 0.13 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 4.62 109.218 -178.406 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 21.9 tttp -157.43 137.17 12.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 4.92 109.322 179.074 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . 0.517 ' CD1' HG22 ' A' ' 12' ' ' VAL . 19.4 mm -124.98 96.68 3.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.578 1.174 . . . . 1.7 109.308 179.281 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 55.5 p -109.01 142.13 40.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 1.68 110.437 -171.489 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 77.6 mt -73.22 115.95 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 2.04 109.304 170.163 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -75.91 -62.3 1.64 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 1.43 109.294 179.334 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 21.4 m-20 -158.3 164.91 35.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.133 . . . . 3.55 109.31 -176.71 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.9 p -150.03 152.22 34.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 2.0 108.248 177.806 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -174.2 169.2 42.18 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.53 1.144 . . . . 1.53 110.989 -179.355 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 32.5 tt0 -91.68 143.65 26.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 0.758 . . . . 3.01 110.253 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 20.7 mt -86.46 63.29 7.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.105 . . . . 2.89 109.226 178.214 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.102 . . . . 6.9 110.311 -179.087 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.738 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.426 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.409 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.422 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.426 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.644 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.406 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.439 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.713 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 41.8 t -88.44 139.38 17.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 1.36 109.291 -169.859 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.438 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.564 1.165 . . . . 1.53 109.366 -179.421 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 72.9 mtm . . . . . 0 N--CA 1.453 -0.293 0 CA-C-O 120.524 0.202 . . . . 8.89 110.971 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 9.2 p -157.55 148.06 10.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 5.02 109.265 -179.044 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -142.69 80.28 14.33 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.551 1.157 . . . . 3.68 109.284 -179.088 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 142.88 28.68 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.553 1.818 . . . . 1.76 111.071 -178.635 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 91.0 m -84.07 156.45 22.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 1.47 110.391 -174.422 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 10.4 m -126.9 131.62 70.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 1.37 109.309 168.81 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 24.0 p90 -90.5 143.73 26.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.102 . . . . 2.76 110.965 -174.011 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -138.53 112.39 8.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 3.1 110.975 179.875 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.447 ' HB3' ' HB3' ' A' ' 159' ' ' ALA . 9.9 t0 -95.81 127.6 41.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 2.35 109.338 -175.247 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 1.7 mp -102.48 135.79 37.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 1.4 109.334 -177.733 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -128.15 122.36 31.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 1.3 109.335 175.095 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.422 HG23 HD23 ' A' ' 17' ' ' LEU . 52.1 t -107.42 102.41 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 1.34 109.256 -179.033 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 46.24 83.81 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 2.86 109.238 -176.041 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.54 46.24 8.7 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.446 1.091 . . . . 2.11 111.036 174.818 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -153.73 104.13 2.51 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.531 0.783 . . . . 4.18 110.298 177.15 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 114.84 4.12 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.469 1.773 . . . . 1.4 110.992 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.422 HD23 HG23 ' A' ' 12' ' ' VAL . 4.5 mm? -74.22 -44.85 51.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 2.1 109.25 178.804 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 151.08 -168.14 30.7 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.518 1.136 . . . . 1.18 111.024 -177.32 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.4 mtt-85 -112.24 126.33 55.12 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.485 0.756 . . . . 4.63 110.299 -176.377 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 75.8 t -84.2 -66.06 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 3.01 109.247 -176.875 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.1 m 79.49 133.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.137 . . . . 2.11 110.003 171.723 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -122.32 133.47 54.67 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.48 1.113 . . . . 2.74 111.023 179.203 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -61.96 -19.33 62.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 3.64 110.309 -175.403 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.6 mp 42.64 91.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 2.81 109.309 -170.409 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -71.57 73.39 0.76 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.098 . . . . 2.3 111.034 176.821 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.38 -20.13 59.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 1.3 109.261 -179.516 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 15.3 t0 -59.97 -36.01 76.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 2.76 109.251 -179.471 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.7 mptt -89.21 -44.93 9.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 3.94 109.326 -176.003 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.7 m -137.11 83.83 26.43 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 1.1 109.264 -176.639 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -31.71 5.99 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.549 1.815 . . . . 2.36 111.03 -177.721 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.01 -38.22 82.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 4.87 109.272 -175.46 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 22.6 m -75.6 -41.38 54.62 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 1.11 110.322 179.423 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.16 -31.07 72.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 1.14 109.271 179.794 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 42.3 tt0 -44.82 -55.51 5.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 4.2 110.265 -177.724 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 -52.03 -63.59 1.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 2.96 109.314 -177.749 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . 0.505 ' CD2' ' CE2' ' A' ' 129' ' ' PHE . 70.7 m-85 -61.16 -28.94 69.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 5.84 111.005 -172.323 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 24.0 tpp180 -64.41 -46.78 81.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.091 . . . . 5.33 110.267 176.144 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -63.88 -38.09 89.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.082 . . . . 1.23 109.3 177.869 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 78.5 mt -66.17 -37.6 86.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.435 1.085 . . . . 1.59 109.336 -177.754 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 38.0 t -58.79 -58.19 9.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 2.42 109.997 -175.167 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.3 m -79.42 -26.19 41.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 2.56 110.386 -178.892 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . 0.527 ' O ' ' C ' ' A' ' 43' ' ' GLU . . . 109.08 -62.87 0.28 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.464 1.103 . . . . 2.87 111.001 -172.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . 0.527 ' C ' ' O ' ' A' ' 42' ' ' GLY . 35.2 mt-10 29.52 66.44 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 0.748 . . . . 7.46 110.317 178.64 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.499 ' HB3' ' O ' ' A' ' 43' ' ' GLU . 8.5 ttpt 77.94 -41.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 4.0 109.276 171.915 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . 0.629 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -93.07 37.88 3.29 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.502 1.126 . . . . 4.87 111.014 -167.239 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.629 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 36.3 p90 45.85 -170.18 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 0.768 . . . . 2.83 111.057 173.82 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -166.6 176.47 41.73 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.541 1.15 . . . . 2.63 110.993 -178.704 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 14.4 m-30 -94.91 68.39 3.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 0.756 . . . . 7.34 110.999 -177.579 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . 0.407 ' NZ ' ' O ' ' A' ' 159' ' ' ALA . 25.3 tptt -116.29 98.77 6.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 3.64 109.283 177.354 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 133.19 -16.49 4.66 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.497 1.123 . . . . 3.26 110.999 -179.139 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.2 p -62.37 166.49 5.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 0.766 . . . . 4.05 109.985 179.406 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . 0.662 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 7.5 p -142.18 92.86 2.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 4.36 108.323 -177.842 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.662 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 32.2 p90 47.02 -177.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 7.85 111.065 175.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 21.1 t-160 -160.78 -58.65 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 3.01 109.661 -173.428 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -155.2 133.62 11.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 4.9 110.296 175.105 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 12.1 mt -138.66 123.53 22.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.42 1.075 . . . . 0.85 109.323 -177.761 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.419 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 85.8 mt -127.85 131.43 23.8 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.49 1.119 . . . . 0.99 109.325 174.896 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.0 123.44 7.89 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.487 1.782 . . . . 0.91 111.004 -178.849 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 78.23 43.31 13.47 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.521 1.138 . . . . 0.69 111.02 174.671 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 5.0 t80 -163.07 -69.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 0.75 . . . . 1.9 111.007 176.807 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.454 ' C ' ' SD ' ' A' ' 61' ' ' MET . 4.5 tmm? -156.7 143.82 18.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.1 . . . . 1.63 111.034 -167.638 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 48.4 t -118.78 101.45 8.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 2.33 108.289 173.549 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 48.1 tp60 -87.03 100.04 12.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.122 . . . . 4.92 110.341 178.572 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -105.06 -20.67 9.57 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.497 1.123 . . . . 3.1 111.049 -175.358 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -55.59 139.73 41.79 Favored Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.068 -0.813 . . . . 3.12 111.068 179.115 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -151.52 173.73 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 6.66 109.321 -173.658 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 2.6 t80 -161.5 -60.49 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 5.45 110.977 176.906 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.54 HG22 ' N ' ' A' ' 69' ' ' ARG . 0.3 OUTLIER -142.87 -57.09 0.43 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.528 1.143 . . . . 4.0 110.426 -166.329 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.54 ' N ' HG22 ' A' ' 68' ' ' THR . 14.6 mmt180 -84.25 -54.04 5.08 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.118 . . . . 7.97 110.259 -169.674 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 3.1 m-70 67.98 22.57 8.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 6.1 109.576 -176.522 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 13.2 t30 -111.43 -46.01 3.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.388 1.055 . . . . 6.3 109.279 -176.186 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -163.32 -59.08 0.02 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.428 1.08 . . . . 4.85 110.998 -175.883 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 88.3 m -98.42 -107.29 0.19 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 0.766 . . . . 3.77 110.399 179.619 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 78.47 -54.34 4.01 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.495 1.122 . . . . 2.75 111.034 177.363 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.25 105.78 0.33 Allowed Glycine 0 CA--C 1.529 0.907 0 N-CA-C 111.005 -0.838 . . . . 2.91 111.005 -171.229 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 3.5 mppt? -94.35 -172.67 2.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.436 0.727 . . . . 5.32 109.278 165.854 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 11.2 p -135.49 170.5 15.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 2.89 110.027 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 7.5 pt -81.42 -16.75 12.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.408 1.068 . . . . 1.94 109.352 -175.194 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 27.9 m-85 -89.64 -9.04 51.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.41 1.069 . . . . 3.22 111.039 -177.903 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 152.48 -67.01 0.33 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.521 1.138 . . . . 3.0 110.989 177.269 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 20.8 tt0 -156.24 -45.74 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.749 . . . . 3.8 110.365 -179.16 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.408 ' HA ' ' O ' ' A' ' 108' ' ' ASN . 1.8 mppt? -135.89 173.82 11.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 3.58 109.308 173.173 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . 0.536 ' CD2' ' O ' ' A' ' 84' ' ' GLU . 13.4 p90 -170.56 156.67 5.49 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.528 1.142 . . . . 2.4 110.946 174.47 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.536 ' O ' ' CD2' ' A' ' 83' ' ' PHE . 47.0 mt-10 -64.58 162.2 16.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 4.14 110.3 -173.52 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . 0.419 ' CG ' ' N ' ' A' ' 86' ' ' GLU . 3.0 t70 -96.79 -90.16 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 5.72 109.239 -179.818 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.419 ' N ' ' CG ' ' A' ' 85' ' ' ASP . 1.8 mt-10 174.53 -67.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 4.4 110.339 -173.561 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -179.11 163.88 1.36 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 2.95 109.387 -176.5 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 43.5 m-85 -99.98 47.07 0.95 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 1.89 111.001 177.064 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 48.0 mt -61.92 -31.56 51.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 1.0 109.33 178.036 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.401 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.9 mm? -76.99 171.28 15.05 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.576 1.173 . . . . 2.65 109.384 -178.804 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 14.6 mtpp -140.63 179.09 6.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.163 . . . . 3.08 109.263 178.928 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . 0.57 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 9.9 m170 -113.24 93.74 4.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 2.22 109.55 179.666 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.7 p -68.99 -42.73 76.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.9 110.444 -177.069 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 170.08 -137.43 4.47 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.489 1.118 . . . . 0.56 110.963 -179.196 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 152.59 40.7 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.443 1.76 . . . . 0.62 110.962 -179.236 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 88.54 15.64 59.78 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.507 1.129 . . . . 1.13 111.069 178.129 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 8.1 mm -104.86 120.41 55.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 0.86 109.234 -178.393 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 8.6 tt -89.29 103.0 15.66 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.425 1.078 . . . . 2.12 109.271 179.651 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 18.7 t -111.21 159.41 17.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 1.83 110.012 -176.485 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 25.4 mtp -98.09 154.31 17.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 1.62 110.968 -178.874 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . 0.426 ' O ' ' HB2' ' A' ' 102' ' ' ASN . . . -85.13 -91.25 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 2.94 109.297 -177.613 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . 0.426 ' HB2' ' O ' ' A' ' 101' ' ' ALA . 3.5 m-20 77.96 114.13 0.07 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 4.11 109.36 170.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -80.51 56.8 2.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 1.46 109.33 -178.222 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 117.68 -176.14 16.03 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.484 1.115 . . . . 1.54 111.041 -177.186 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 128.68 11.69 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.454 1.765 . . . . 2.39 111.03 -178.772 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 22.4 m-20 63.33 41.14 7.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 3.92 109.299 175.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . 0.416 ' O ' ' C ' ' A' ' 108' ' ' ASN . 10.0 p -119.98 13.6 12.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 2.89 110.414 173.037 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . 0.581 ' C ' ' ND2' ' A' ' 108' ' ' ASN . 0.2 OUTLIER -35.78 128.14 0.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 5.21 109.31 172.491 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -125.81 20.42 6.42 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.453 1.096 . . . . 3.25 111.024 173.815 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 2.3 m 66.48 35.72 5.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 0.778 . . . . 3.22 109.916 178.576 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 22.5 tt0 -118.56 107.29 13.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 5.48 110.34 175.842 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 46.7 p90 -111.46 162.65 14.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.552 1.157 . . . . 2.74 110.952 -179.538 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 43.7 p90 -139.69 142.15 36.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 5.22 111.03 178.067 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 22.5 mt -85.98 107.69 16.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 1.2 109.28 -179.505 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -71.64 118.77 14.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 1.95 108.24 179.49 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -103.47 25.43 9.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.41 110.409 -178.311 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -171.01 172.0 5.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.65 109.299 178.858 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 52.8 tttp -81.19 120.31 24.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 4.19 109.264 179.662 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 67.7 p -127.16 90.25 3.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 1.1 110.417 179.3 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -77.39 -13.66 59.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 3.59 110.317 -173.775 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 10.2 p90 -85.89 -9.74 56.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.84 108.035 -176.874 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 73.7 mt -102.9 -17.91 15.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.437 1.086 . . . . 0.83 109.345 175.726 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . 0.57 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 13.1 t70 -57.84 -59.1 5.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 2.14 109.351 -171.617 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -87.27 59.34 4.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.469 1.106 . . . . 2.35 111.004 -174.495 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -172.7 -50.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 0.78 . . . . 4.62 109.2 -176.822 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 56.8 m-70 -94.7 163.71 13.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 2.4 109.579 -169.801 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 40.6 t -99.66 152.88 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.89 109.296 -177.489 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 16.0 t -134.47 120.79 34.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.604 1.19 . . . . 0.88 109.285 174.087 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.505 ' CE2' ' CD2' ' A' ' 36' ' ' PHE . 20.0 p90 -129.87 2.4 4.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 3.73 110.992 -177.019 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -144.48 157.36 27.18 Favored Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.505 1.128 . . . . 1.43 111.038 -172.482 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 16.2 tttm -148.07 138.33 22.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 0.795 . . . . 2.84 109.269 177.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 78.3 t -79.78 125.63 38.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 1.06 109.267 179.019 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 8.1 ptmt -97.87 -31.68 12.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 4.74 109.327 -178.443 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 32.7 mt-10 -149.54 167.59 25.87 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.438 1.087 . . . . 2.99 110.235 -177.904 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . 0.401 ' HA2' HD13 ' A' ' 138' ' ' ILE . . . 78.21 27.13 58.48 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.529 1.143 . . . . 1.12 111.013 171.356 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.26 -34.77 77.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 0.803 . . . . 1.4 111.058 175.151 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . 0.466 ' OD1' HD12 ' A' ' 138' ' ' ILE . 10.4 p30 -84.32 -22.12 30.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 2.85 109.252 -179.1 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . 0.466 HD12 ' OD1' ' A' ' 137' ' ' ASN . 1.1 mp -69.26 -41.16 81.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 1.36 109.339 173.875 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 18.7 t -62.13 -47.94 90.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.525 1.14 . . . . 1.41 109.304 175.269 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -56.42 -42.91 78.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 4.78 110.301 -179.433 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.48 -35.5 68.03 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.45 1.094 . . . . 1.51 109.305 -178.095 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 35.8 ttp -84.48 -26.35 28.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 2.49 111.002 179.334 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -74.86 -29.48 61.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 2.73 110.283 -176.509 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -74.62 -6.4 48.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 8.1 110.279 -174.731 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 27.5 m-85 -101.42 6.62 42.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 3.15 111.035 177.358 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . 0.438 ' O ' ' CB ' ' A' ' 147' ' ' SER . . . -104.86 160.35 15.42 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.567 1.167 . . . . 1.94 111.036 171.605 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . 0.438 ' CB ' ' O ' ' A' ' 146' ' ' GLY . 1.0 OUTLIER 160.01 178.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 0.804 . . . . 3.57 110.0 -171.803 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 60.2 ttp180 63.98 -85.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.572 1.17 . . . . 11.53 110.341 169.152 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . 0.418 ' N ' ' O ' ' A' ' 147' ' ' SER . 24.1 p-10 -100.77 -3.17 30.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.45 1.094 . . . . 3.99 109.378 -171.302 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 80.26 24.41 59.28 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.52 1.137 . . . . 3.05 111.003 -179.654 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 17.9 mtpp -130.99 167.85 18.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.548 0.793 . . . . 5.41 109.277 177.174 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -60.09 142.89 53.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.412 1.07 . . . . 3.6 110.409 -176.278 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 15.7 m -90.94 -5.7 55.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 4.08 110.032 174.319 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 17.6 ptmt -142.98 -152.86 0.43 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 5.04 109.308 179.152 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 60.4 mttm -111.24 108.81 18.57 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.404 1.065 . . . . 4.92 109.295 -171.066 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . 0.424 HD12 ' N ' ' A' ' 156' ' ' ILE . 1.7 mp -100.32 135.97 33.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 2.05 109.294 176.469 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 42.2 p -134.56 141.48 46.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 2.57 110.421 179.725 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 40.1 mt -86.09 117.36 30.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.579 1.174 . . . . 1.6 109.344 176.561 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . 0.447 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . . . -69.56 -51.61 33.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 1.6 109.305 -174.697 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 -175.94 156.68 1.8 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 3.82 109.27 179.193 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 19.2 m -140.32 163.04 33.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 2.41 108.345 176.425 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 173.13 -174.66 45.99 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.468 1.105 . . . . 1.27 110.974 177.424 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.0 tm0? -99.16 139.57 34.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 0.717 . . . . 3.98 110.263 -174.271 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 78.6 mt -93.42 107.64 19.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 1.41 109.328 174.937 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 12.4 pt-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 7.0 110.296 177.96 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.878 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.389 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.413 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.405 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.406 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.688 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.373 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.737 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 40.1 t -52.71 134.08 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 1.34 109.259 -175.547 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.433 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 1.46 109.334 179.454 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 22.4 ptt? . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.471 0.176 . . . . 11.98 111.017 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 33.2 m -134.68 159.25 41.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 6.56 109.379 -179.868 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 60.1 m-80 -77.31 149.19 78.71 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.552 1.157 . . . . 2.89 109.281 179.85 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 167.53 26.84 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.481 1.779 . . . . 1.87 110.945 177.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 23.7 m -115.62 159.2 21.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 1.59 110.455 -172.121 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.5 m -137.25 173.28 13.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 1.42 109.317 174.519 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 7.1 p90 -166.53 154.46 10.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 2.51 111.024 179.465 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' ' CE1' ' A' ' 22' ' ' PHE . 47.4 p90 -160.99 160.04 30.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 3.92 111.024 173.343 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 19.5 t70 -96.88 146.33 25.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 2.55 109.311 -173.032 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.513 HD12 ' N ' ' A' ' 10' ' ' ILE . 4.0 mp -111.45 121.86 64.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 1.53 109.325 174.668 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -111.53 126.58 55.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.57 1.169 . . . . 1.02 109.293 -177.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 54.6 t -103.29 97.92 6.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 1.23 109.281 176.559 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 53.6 82.41 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 2.92 109.29 178.456 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.19 40.65 14.37 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.491 1.119 . . . . 1.78 110.97 174.233 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -153.65 122.52 3.14 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.557 0.798 . . . . 3.01 110.226 176.746 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.05 117.26 4.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.551 1.816 . . . . 1.19 110.977 179.217 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 39.2 tp -77.3 -40.78 43.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.128 . . . . 2.02 109.299 -177.897 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 158.85 175.92 30.31 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.405 1.066 . . . . 0.79 110.893 178.208 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.33 139.96 31.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 0.751 . . . . 5.08 110.401 -177.33 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 26.0 t -129.67 139.35 51.87 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.52 1.137 . . . . 2.08 109.302 175.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -117.2 153.94 31.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.414 1.071 . . . . 1.61 110.062 -179.182 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.56 ' CE1' ' CE2' ' A' ' 8' ' ' PHE . 32.3 m-85 -142.11 162.18 36.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.472 1.107 . . . . 2.11 111.05 179.326 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 17.8 pt-20 -128.86 149.74 50.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 2.6 110.304 176.658 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -104.14 165.48 11.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 2.22 109.242 -176.225 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -115.3 70.43 0.74 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.417 1.073 . . . . 2.17 111.001 172.672 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.57 -22.1 61.78 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 1.01 109.341 -179.057 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.2 t70 -60.81 -40.92 94.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 2.45 109.303 -179.247 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 30.2 mttp -101.2 -43.01 6.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.513 1.133 . . . . 3.12 109.262 -172.144 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -136.26 83.31 32.89 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.453 1.096 . . . . 1.0 109.366 -175.453 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.01 -28.86 8.78 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.57 1.826 . . . . 2.3 111.016 179.214 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 8.9 ttmm -66.85 -50.13 63.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 3.94 109.269 -175.664 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.4 m -63.56 -37.09 85.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.29 110.364 179.397 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.19 -35.74 81.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.47 1.107 . . . . 0.94 109.307 178.634 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -59.4 -48.27 82.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 2.61 110.256 -179.244 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.3 t30 -81.79 54.77 2.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 3.36 109.328 -179.096 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -172.47 -48.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 3.27 110.934 -178.53 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 21.3 tpp85 -59.41 -41.55 89.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.595 1.184 . . . . 5.54 110.292 174.154 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.31 -36.71 78.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.91 109.305 -177.47 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 32.2 mt -81.06 -24.89 37.5 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.546 1.154 . . . . 1.24 109.239 -174.227 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 64.0 m -65.28 -53.32 45.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 2.65 110.022 -179.105 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 14.7 t -87.8 -16.58 33.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 2.57 110.416 177.37 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 43' ' ' GLU . . . 94.36 -60.13 1.89 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.494 1.121 . . . . 2.67 110.999 173.872 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 42' ' ' GLY . 1.8 pt-20 27.51 64.92 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 0.739 . . . . 7.44 110.234 -177.216 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt 170.23 -31.35 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 4.2 109.266 -178.061 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 129.32 -32.66 3.19 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.504 1.128 . . . . 5.24 111.002 177.484 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 36.7 p90 -117.96 -171.44 2.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 0.781 . . . . 2.83 111.024 -175.211 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.571 ' O ' ' N ' ' A' ' 49' ' ' LYS . . . 103.3 128.02 6.24 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.45 1.094 . . . . 2.71 111.027 179.405 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.505 ' HB2' ' O ' ' A' ' 47' ' ' GLY . 7.2 m-85 62.97 -69.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.396 0.703 . . . . 6.96 111.029 174.43 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . 0.571 ' N ' ' O ' ' A' ' 47' ' ' GLY . 16.6 ttmm -64.85 81.48 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 2.79 109.294 -179.706 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.406 ' N ' ' O ' ' A' ' 48' ' ' TYR . . . 172.72 56.96 0.05 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.516 1.135 . . . . 2.72 110.973 179.782 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . 0.403 ' HA ' HG22 ' A' ' 157' ' ' THR . 2.5 m 72.67 164.31 0.28 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.568 0.805 . . . . 5.06 110.015 -176.838 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 46.3 t -167.29 76.43 0.16 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 6.94 108.282 -177.605 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 46.0 p90 -145.84 154.58 42.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.43 1.081 . . . . 8.48 111.013 173.026 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -168.86 -76.01 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 3.49 109.545 -177.871 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 61.7 mtt85 -148.36 130.31 15.28 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.578 1.174 . . . . 4.92 110.289 -178.713 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 15.3 mt -130.6 125.17 58.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.86 109.269 178.761 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 78.2 mt -129.27 129.23 23.29 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.95 109.347 178.163 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 124.59 8.76 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.47 1.774 . . . . 0.93 111.047 -178.145 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.78 48.92 8.25 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.435 1.085 . . . . 0.79 110.975 178.629 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.415 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.9 t80 -156.9 -65.5 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 0.768 . . . . 1.92 110.965 173.524 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.415 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.9 160.3 6.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 1.68 111.018 -178.463 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 35.5 m -120.75 157.41 29.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 2.22 108.343 171.669 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.446 ' HG2' ' CE2' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -168.17 174.99 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.57 1.169 . . . . 5.31 110.3 -175.602 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 159.68 149.69 5.61 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.447 1.092 . . . . 2.52 111.008 176.661 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 158.99 54.66 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.022 -0.831 . . . . 2.22 111.022 178.181 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 11.7 p-10 -81.96 143.89 31.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 0.753 . . . . 6.89 109.32 178.544 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.506 ' O ' HG22 ' A' ' 68' ' ' THR . 87.3 t80 -168.23 101.67 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 5.17 111.062 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.583 ' O ' HG23 ' A' ' 68' ' ' THR . 0.5 OUTLIER 79.67 15.51 0.89 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 4.52 110.352 161.613 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 2.4 ttp180 -161.65 -50.2 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.538 1.149 . . . . 8.38 110.326 176.047 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.496 ' O ' ' CB ' ' A' ' 71' ' ' ASN . 35.0 m80 69.57 110.99 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 4.79 109.641 -178.559 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.496 ' CB ' ' O ' ' A' ' 70' ' ' HIS . 3.1 t30 84.48 -54.3 0.12 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 7.84 109.279 173.512 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -82.6 52.76 4.74 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.566 1.166 . . . . 5.34 111.074 -176.123 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 69.5 p 40.18 75.84 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 4.53 110.37 177.181 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -88.7 -56.54 1.97 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.567 1.167 . . . . 3.87 111.01 178.95 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -46.86 102.07 0.04 OUTLIER Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.996 -0.841 . . . . 2.66 110.996 172.385 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 43.0 mttt -79.72 158.13 27.0 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 0.794 . . . . 5.02 109.256 -174.487 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 27.2 p -76.26 169.09 18.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.569 1.168 . . . . 2.9 110.01 175.076 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 9.1 pt -87.36 -9.83 11.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.7 109.298 178.566 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 80.6 m-85 -93.33 -10.36 35.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.557 1.161 . . . . 2.5 111.01 175.871 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 156.39 -106.68 0.3 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.543 1.152 . . . . 2.74 111.003 -177.866 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 26.2 tt0 -114.16 -38.64 4.09 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.451 0.736 . . . . 3.23 110.22 171.084 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 8.0 mttp -127.54 -179.72 5.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.446 1.091 . . . . 4.69 109.327 175.115 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 13.3 p90 -161.66 160.82 29.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 2.33 111.038 170.893 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 10.1 mp0 -61.66 170.79 1.79 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 5.17 110.338 -170.386 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -101.47 159.55 15.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 2.64 109.272 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 12.2 mm-40 -93.98 -81.82 0.37 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 3.61 110.295 -176.797 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -176.44 165.78 2.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.96 109.333 -174.579 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 16.5 m-85 -107.45 42.46 1.32 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 1.08 . . . . 2.01 111.017 179.38 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.1 mt -59.56 -42.69 88.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.91 109.282 177.537 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -83.81 169.22 15.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 2.22 109.276 179.565 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 8.7 ttpt -135.28 -176.02 4.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 2.86 109.288 -176.219 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 13.6 m80 -102.48 91.72 4.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 2.05 109.596 175.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.0 p -68.09 -31.03 70.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.94 110.357 -175.062 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 156.7 -142.08 8.44 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.537 1.148 . . . . 0.66 111.016 -179.857 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 147.94 34.67 Favored 'Trans proline' 0 C--N 1.359 1.105 0 O-C-N 124.568 1.825 . . . . 0.64 111.002 179.397 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.77 33.34 11.32 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.524 1.14 . . . . 0.81 111.0 179.117 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.9 mm -122.94 134.25 66.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.532 0.784 . . . . 0.89 109.3 -177.324 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.8 tt -100.53 111.92 24.23 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.505 1.128 . . . . 2.01 109.297 -179.804 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 49.0 m -117.46 160.86 20.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.562 1.164 . . . . 2.24 109.96 -173.609 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 15.7 ttm -100.37 148.74 24.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 2.3 111.048 -178.905 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -121.19 140.48 51.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 1.68 109.224 177.671 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . 0.412 ' OD1' ' NZ ' ' A' ' 125' ' ' LYS . 6.4 p30 -154.14 147.24 24.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 2.67 109.298 179.721 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.46 25.51 7.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 1.25 109.249 -176.577 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 165.95 175.51 36.44 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.571 1.169 . . . . 1.14 111.015 178.395 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 135.56 19.21 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.439 1.757 . . . . 1.43 111.004 179.151 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.441 ' O ' ' CG ' ' A' ' 106' ' ' ASN . 0.1 OUTLIER 70.41 2.78 4.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 4.81 109.285 176.348 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 97.3 m -107.91 73.06 0.88 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 2.75 110.417 -173.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 5.4 m-20 -118.51 119.26 34.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.435 1.084 . . . . 3.51 109.305 -179.145 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -83.03 -78.55 1.06 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.508 1.13 . . . . 2.27 111.056 -177.85 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 42.0 p -172.47 -44.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 0.744 . . . . 2.79 110.016 -176.467 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -41.94 123.41 2.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 4.41 110.305 -179.894 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 28.4 p90 -114.78 158.47 21.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 2.86 110.966 -178.621 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.567 ' CD2' HG12 ' B' ' 204' ' ' MVA . 21.0 m-85 -128.41 122.6 31.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 5.03 110.91 -175.779 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 16.6 mt -92.63 127.91 44.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 1.1 109.285 177.695 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 62.4 m -88.24 134.83 33.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 1.45 108.245 -177.087 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 82.5 p -115.33 24.7 11.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 2.29 110.423 177.767 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.59 174.04 3.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.6 109.296 -173.413 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.4 ttpm? -86.54 82.25 7.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 3.84 109.34 -174.346 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 76.3 p -90.3 94.06 9.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.471 1.107 . . . . 0.83 110.466 176.911 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -93.3 -6.71 46.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 3.29 110.332 -170.299 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 20.5 p90 -94.88 10.03 36.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.77 108.028 -177.888 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . 0.685 HD22 ' HN2' ' B' ' 204' ' ' MVA . 88.1 mt -116.23 7.49 14.08 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.511 1.132 . . . . 0.86 109.358 178.444 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -73.48 -58.77 3.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.552 1.158 . . . . 2.56 109.354 -178.681 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -83.5 60.93 4.82 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.425 1.078 . . . . 2.67 111.033 -175.166 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . 0.412 ' NZ ' ' OD1' ' A' ' 102' ' ' ASN . 27.7 tptp -171.83 -49.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 0.748 . . . . 6.06 109.274 -172.807 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 27.4 m80 -115.9 158.41 23.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 2.87 109.645 -164.083 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 45.0 t -99.49 144.9 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 1.08 109.278 -178.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 4.5 t -120.37 127.12 75.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.6 109.253 173.453 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 20.2 p90 -147.25 26.88 1.05 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 3.27 111.046 -170.83 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -178.67 166.55 36.4 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.5 1.125 . . . . 0.67 110.935 177.507 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -145.41 170.24 16.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 0.76 . . . . 3.85 109.256 176.318 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 44.1 t -87.04 143.12 11.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 1.12 109.251 -179.682 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 40.2 tttt -132.22 85.18 2.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.597 1.186 . . . . 4.03 109.295 -177.1 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 70.78 143.51 0.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 3.3 110.29 -178.421 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 101.07 6.62 51.51 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.474 1.109 . . . . 1.02 111.052 -177.379 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.94 -37.43 60.98 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.448 0.734 . . . . 1.77 111.032 179.8 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 22.0 m-20 -60.81 -36.46 79.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 3.38 109.303 -175.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . 0.424 HD12 ' N ' ' A' ' 138' ' ' ILE . 1.9 mp -72.49 -37.76 58.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 1.12 109.293 -177.814 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 69.4 t -66.4 -41.48 88.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 1.07 109.292 179.625 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -71.03 -37.74 72.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 3.25 110.33 -178.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -59.35 -33.04 70.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.88 109.266 178.892 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 6.3 ttp -56.1 -31.44 63.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 2.06 111.027 -178.771 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 89.1 mt-10 -67.15 -31.17 71.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 2.64 110.304 -179.179 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 8.6 tmm_? -63.43 -38.02 89.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 8.01 110.292 -177.779 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 71.7 m-85 -75.59 -22.9 56.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 3.04 111.011 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -85.1 -166.63 42.08 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.542 1.151 . . . . 1.62 110.997 176.025 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 1.4 m -170.9 171.92 5.78 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.559 0.8 . . . . 3.23 110.023 -178.582 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 19.9 tpp180 -76.7 -13.45 60.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 9.38 110.341 -174.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -71.81 -23.52 61.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 3.45 109.293 -170.055 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 126.76 71.75 0.18 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.531 1.144 . . . . 2.96 111.016 179.473 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 6.7 pttt 83.53 168.92 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 0.756 . . . . 3.8 109.311 169.476 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 17.6 p -63.74 155.48 30.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 2.44 110.43 -173.465 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 79.7 p -82.8 -7.07 59.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 3.78 109.968 169.437 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 37.6 mttp -109.27 -145.12 0.39 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 4.34 109.292 179.006 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 54.3 mttp -133.56 136.04 44.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 5.35 109.265 -178.762 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 9.6 mm -113.74 136.32 50.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 1.58 109.313 173.398 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . 0.403 HG22 ' HA ' ' A' ' 51' ' ' SER . 13.6 p -150.66 140.76 22.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 1.9 110.388 -176.798 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 53.4 mt -77.24 130.25 36.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 1.79 109.316 171.092 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -86.33 -54.93 4.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 1.0 109.327 -177.379 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 43.2 m-20 -141.24 160.48 40.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 2.77 109.346 -174.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.5 p -158.0 165.9 33.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 2.25 108.294 -176.278 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 179.55 -156.37 18.09 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.478 1.111 . . . . 1.33 110.996 177.396 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 -139.93 162.31 35.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 0.752 . . . . 3.23 110.227 -178.162 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 18.2 mt -128.74 169.67 14.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 2.13 109.306 177.433 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.2 pm0 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 7.71 110.287 178.415 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.827 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.431 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.438 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.43 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.422 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.725 ' HA ' ' HN1' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.389 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.409 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.738 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 98.9 t -48.16 136.09 4.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 1.7 109.379 -168.906 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.425 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.56 1.163 . . . . 1.58 109.336 -178.137 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.55 ' O ' HG22 ' A' ' 2' ' ' VAL . 87.3 mtp . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.469 0.176 . . . . 8.27 111.029 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.55 HG22 ' O ' ' A' ' 1' ' ' MET . 11.0 m 45.66 -162.41 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 3.81 109.283 179.384 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 28.7 m120 -123.32 94.95 46.13 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 3.37 109.284 -179.618 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 162.46 37.09 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.518 1.799 . . . . 1.49 111.041 176.721 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 99.1 m -129.92 152.41 49.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.97 110.424 -179.352 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -146.13 142.64 21.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.612 1.195 . . . . 2.23 109.316 178.506 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.1 p90 -113.47 150.25 33.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 2.4 110.941 -172.322 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -144.29 123.72 13.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.433 1.083 . . . . 3.19 110.983 177.018 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -100.03 126.5 46.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 2.24 109.276 -178.662 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.577 HD12 ' N ' ' A' ' 10' ' ' ILE . 2.0 mp -97.12 144.08 11.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.157 . . . . 1.11 109.269 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.1 110.66 16.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.89 109.304 174.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 58.1 t -99.43 98.93 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 1.45 109.331 -178.356 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 54.29 80.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 3.59 109.282 177.054 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.4 42.02 9.24 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.447 1.092 . . . . 1.76 110.951 175.79 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.7 tt0 -152.56 124.17 3.75 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 3.97 110.304 177.276 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 117.38 4.89 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.524 1.802 . . . . 1.19 111.028 178.568 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.31 -43.34 33.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 1.99 109.326 -179.431 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 130.01 -170.56 20.68 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.554 1.159 . . . . 1.02 111.033 -179.441 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 9.8 mpt_? -94.39 138.73 32.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 0.78 . . . . 4.71 110.262 -174.572 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 41.6 t -91.54 -54.65 7.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 3.36 109.258 178.808 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 77.49 119.45 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 1.74 110.023 173.738 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 55.2 m-85 -122.71 141.93 51.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 1.93 111.035 177.057 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -109.15 138.2 45.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 2.68 110.368 172.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 28.0 mt -106.82 154.45 21.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 2.07 109.33 -173.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 61.8 m-85 -107.65 57.32 0.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 2.13 110.973 176.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -58.21 -27.34 63.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.91 109.309 -178.339 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.1 t70 -52.9 -42.05 64.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 2.35 109.336 178.292 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.5 mttm -99.96 -31.24 11.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.404 1.065 . . . . 3.38 109.282 -170.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -137.94 84.06 22.15 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.97 109.313 -176.215 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 172.16 16.91 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.556 1.819 . . . . 2.85 111.044 168.456 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 5.7 ttpp 79.44 -60.9 0.33 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 4.38 109.331 179.702 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.7 m -65.37 -51.9 57.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 1.24 110.438 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -52.11 -45.53 64.93 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.82 109.327 177.788 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.2 tt0 -62.83 -44.62 95.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 2.68 110.326 -178.307 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 32.6 t-20 -51.68 -50.95 59.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 2.43 109.328 -177.042 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 69.7 t80 -69.5 -47.49 63.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 3.25 110.974 -175.807 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.1 ttt180 -62.41 -34.11 76.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 6.18 110.256 -175.163 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -69.71 -38.21 76.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.18 109.326 -175.031 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 15.9 mt -64.79 -34.8 79.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 1.5 109.291 -175.045 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 20.8 t -60.11 -28.02 67.51 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 2.7 110.009 178.834 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.3 t -122.99 39.33 3.98 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.386 1.054 . . . . 2.37 110.446 176.107 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -82.33 62.02 4.63 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.459 1.099 . . . . 2.91 111.009 -167.165 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 12.4 pt-20 -69.79 -9.9 56.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 6.54 110.301 165.899 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 43.5 mtpt -49.62 -40.62 39.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 3.7 109.233 177.397 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -179.98 -42.79 0.08 OUTLIER Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.456 1.097 . . . . 4.14 111.046 -175.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -140.72 157.89 44.77 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 0.73 . . . . 3.73 111.032 -175.46 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 175.98 174.03 42.16 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.555 1.159 . . . . 3.0 110.946 -178.164 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.425 ' O ' ' C ' ' A' ' 49' ' ' LYS . 38.1 m-85 -76.9 -87.57 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 0.742 . . . . 6.76 110.932 179.316 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . 0.425 ' C ' ' O ' ' A' ' 48' ' ' TYR . 9.5 tptm 40.84 81.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.466 1.104 . . . . 5.09 109.308 170.745 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 93.95 31.36 8.18 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.459 1.099 . . . . 4.03 111.042 176.044 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 84.4 p -102.69 158.09 16.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 0.736 . . . . 4.24 110.039 179.142 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 14.2 p -77.62 -170.77 1.94 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 3.89 108.322 174.809 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -109.34 156.77 19.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.41 1.069 . . . . 7.39 111.016 -178.506 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 4.8 t-160 -72.2 -67.66 0.53 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.572 1.17 . . . . 3.24 109.569 -175.328 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.3 ptt-85 -172.28 149.81 2.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 5.28 110.256 175.712 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 31.9 mt -123.93 120.22 59.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 1.07 109.212 -175.072 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.431 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 75.0 mt -120.84 131.73 24.39 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 1.63 109.288 173.428 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.03 130.41 13.22 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.487 1.783 . . . . 1.61 111.039 -175.712 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.85 40.46 36.35 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.468 1.105 . . . . 1.49 110.909 175.507 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -150.6 -61.84 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.428 0.722 . . . . 2.79 111.016 176.746 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -170.9 176.93 3.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 2.01 111.04 176.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 42.4 m -133.18 66.33 1.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 2.18 108.331 176.181 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -66.28 141.39 58.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 5.69 110.294 178.105 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -142.72 30.22 2.07 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.517 1.136 . . . . 2.96 110.973 -178.555 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -114.35 93.64 0.65 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.973 -0.851 . . . . 3.28 110.973 -178.096 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.424 ' OD1' ' N ' ' A' ' 66' ' ' ASP . 3.0 p30 -128.39 133.93 48.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 5.82 109.257 176.535 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.506 ' O ' HG22 ' A' ' 68' ' ' THR . 0.3 OUTLIER -142.52 111.74 6.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 4.6 110.963 -177.803 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.506 HG22 ' O ' ' A' ' 67' ' ' PHE . 0.5 OUTLIER 88.49 -21.55 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 4.39 110.424 168.408 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 84.8 mmt-85 -140.84 83.79 1.91 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.603 1.189 . . . . 6.66 110.244 172.726 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 10.8 m-70 -88.35 52.86 2.55 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.489 1.118 . . . . 5.32 109.515 -172.427 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 24.6 m120 -150.5 -48.67 0.13 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 7.7 109.287 -176.848 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -107.55 -70.11 0.71 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.59 1.181 . . . . 5.48 111.029 -176.88 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 18.6 m -131.12 -88.22 0.48 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.766 . . . . 5.04 110.334 -177.332 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 69.87 147.78 0.33 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.541 1.15 . . . . 4.5 111.01 -172.647 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 165.8 122.17 0.59 Allowed Glycine 0 CA--C 1.53 0.974 0 N-CA-C 110.989 -0.844 . . . . 3.05 110.989 -179.286 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.7 178.84 6.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.493 0.761 . . . . 6.19 109.267 172.832 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 43.1 t -137.48 171.69 14.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 2.12 109.985 -179.214 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 28.3 pt -72.99 -25.05 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 1.72 109.36 179.618 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 36.1 m-85 -90.7 -5.88 55.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.128 . . . . 2.37 111.009 -178.771 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 150.77 -110.48 0.47 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.463 1.102 . . . . 2.6 110.983 179.802 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -109.59 -30.44 7.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 0.769 . . . . 4.96 110.208 -179.78 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -165.73 170.37 14.11 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.132 . . . . 4.1 109.258 -176.929 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . 0.407 ' CZ ' ' OD1' ' A' ' 108' ' ' ASN . 39.4 p90 -156.46 -177.36 6.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 2.23 110.993 179.376 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 -60.62 175.95 0.42 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 4.12 110.281 -172.626 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 20.9 t70 -123.33 138.57 54.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 2.94 109.325 179.316 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.479 ' CG ' ' H ' ' A' ' 87' ' ' ASN . 2.5 pm0 -68.33 -107.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.525 1.141 . . . . 4.88 110.333 -177.284 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . 0.479 ' H ' ' CG ' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -152.2 168.03 26.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 2.81 109.259 -176.953 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 68.7 m-85 -101.29 45.03 0.98 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 2.11 111.009 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 73.4 mt -59.71 -44.95 94.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.94 109.324 176.058 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mp -85.26 165.59 17.21 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 2.48 109.324 -178.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 24.7 mtpp -131.94 179.06 6.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.12 . . . . 3.31 109.316 -173.244 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 10.1 m80 -100.7 74.78 1.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 2.14 109.558 175.608 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.407 ' H ' HG23 ' A' ' 93' ' ' THR . 42.1 p -56.25 -35.48 67.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.99 110.434 -175.003 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 165.32 -139.99 6.13 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.57 110.987 -178.822 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 155.59 43.14 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.49 1.784 . . . . 0.78 111.074 -178.743 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 88.95 9.81 67.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.489 1.118 . . . . 1.19 110.992 175.093 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.3 mp -98.96 128.72 50.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 0.761 . . . . 1.39 109.333 -177.395 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 6.4 tt -94.95 97.44 9.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.46 1.1 . . . . 2.09 109.266 178.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 42.0 p -97.62 167.49 10.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 1.93 110.0 -172.537 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 48.6 mmm -121.34 110.64 16.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 2.06 110.99 -176.93 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -69.13 155.83 39.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.494 1.121 . . . . 1.56 109.314 -179.824 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 13.9 p30 -158.21 149.48 21.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.1 . . . . 3.77 109.325 176.855 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -109.27 21.35 17.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 1.6 109.302 -179.763 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 153.96 -170.06 32.55 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.466 1.104 . . . . 1.4 111.001 -177.811 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . 0.434 ' O ' ' C ' ' A' ' 106' ' ' ASN . 18.3 Cg_endo -75.02 153.87 41.97 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.512 1.796 . . . . 1.76 111.019 179.792 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.434 ' C ' ' O ' ' A' ' 105' ' ' PRO . 7.0 p30 37.01 49.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 4.22 109.326 -178.542 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 20.2 m -138.07 84.79 2.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 2.75 110.412 176.834 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . 0.407 ' OD1' ' CZ ' ' A' ' 83' ' ' PHE . 1.7 p30 -156.89 148.06 22.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 3.99 109.325 176.279 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -148.69 -128.78 1.75 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.491 1.119 . . . . 3.01 111.021 -174.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 69.7 m -73.03 -30.78 64.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.568 0.805 . . . . 2.99 109.992 -175.055 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.1 pm0 -49.62 137.74 15.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 5.37 110.283 -176.771 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 40.4 p90 -146.57 159.65 43.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 3.47 111.055 171.491 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.723 ' CD2' HG12 ' B' ' 204' ' ' MVA . 16.7 m-85 -138.54 109.1 6.56 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.578 1.174 . . . . 4.75 110.957 -174.24 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 16.0 mt -86.61 113.18 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 1.08 109.282 179.619 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 75.2 m -76.86 132.87 39.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 1.43 108.33 -176.881 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 8.4 p -106.38 13.56 28.46 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.479 1.112 . . . . 2.5 110.403 179.316 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -174.89 174.26 2.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.74 109.341 -172.097 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 11.4 ttmm -61.15 128.19 35.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 2.84 109.359 -178.318 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -132.36 59.4 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.97 110.451 177.247 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 18.6 pt-20 -79.26 -13.39 59.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 3.02 110.336 -170.644 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.8 p90 -86.23 -0.28 55.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.133 . . . . 0.84 107.978 178.038 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . 0.822 HD22 ' HN2' ' B' ' 204' ' ' MVA . 27.6 mt -121.03 13.09 11.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.593 1.183 . . . . 0.92 109.271 176.104 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 25.2 t70 -69.92 -46.19 65.91 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.555 1.159 . . . . 2.01 109.301 -173.504 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -97.72 36.25 4.05 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.456 1.098 . . . . 1.96 111.02 -175.334 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 58.9 mttp -134.46 -49.16 0.78 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.781 . . . . 5.96 109.329 -178.242 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.424 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 7.1 m-70 -105.14 164.55 11.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.45 1.094 . . . . 1.9 109.644 -171.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 60.7 t -108.71 141.89 22.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.416 1.073 . . . . 1.16 109.291 -178.898 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 42.3 t -114.68 122.28 68.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.79 109.372 173.725 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 24.5 p90 -128.05 12.04 6.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 3.56 110.932 -177.505 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.81 165.88 37.87 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.556 1.16 . . . . 0.89 111.019 178.805 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 17.7 pttm -145.41 171.97 13.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 0.781 . . . . 3.12 109.272 177.49 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 95.3 t -80.37 133.51 29.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.83 109.329 178.814 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 7.3 ttpt -87.64 -61.12 1.79 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.472 1.107 . . . . 4.13 109.302 -179.429 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 11.4 tt0 -158.14 123.94 4.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 3.57 110.312 175.61 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 140.44 -1.77 2.17 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.515 1.134 . . . . 0.69 111.052 -165.327 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.34 -41.32 0.62 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 0.772 . . . . 1.51 111.026 169.895 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -67.26 -38.37 85.01 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.487 1.117 . . . . 3.65 109.327 -177.523 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 33.8 mm -63.78 -38.13 81.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 1.18 109.351 -178.449 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 78.7 t -66.88 -49.48 73.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.97 109.267 -179.484 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -63.1 -40.0 96.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.593 1.183 . . . . 3.53 110.286 -175.673 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.42 -33.0 69.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 1.06 109.277 -178.84 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 36.6 ttp -81.97 -30.2 31.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.552 1.158 . . . . 1.74 111.037 179.425 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 61.1 tt0 -57.45 -33.51 68.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 2.53 110.299 178.331 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 14.8 mtp85 -65.85 -22.14 66.52 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 4.94 110.305 -171.139 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 38.7 m-85 -86.62 -8.73 57.22 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.527 1.142 . . . . 3.0 110.973 -174.251 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -91.09 148.42 19.35 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.533 1.146 . . . . 1.95 110.967 175.889 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . 0.478 ' O ' ' N ' ' A' ' 149' ' ' ASN . 0.9 OUTLIER 172.51 178.73 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 0.779 . . . . 3.48 110.032 -176.463 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . 0.44 ' C ' ' O ' ' A' ' 147' ' ' SER . 0.0 OUTLIER 35.2 -95.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 11.97 110.273 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . 0.478 ' N ' ' O ' ' A' ' 147' ' ' SER . 8.0 p-10 -79.51 -17.77 53.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.113 . . . . 4.16 109.278 -158.665 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 98.27 -44.08 1.83 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.553 1.158 . . . . 2.66 110.987 178.199 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 24.0 tptt -82.15 59.55 4.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 0.749 . . . . 6.21 109.319 -176.515 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 4.6 p 45.4 -162.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 2.86 110.376 178.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 16.6 t -147.26 20.82 1.22 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.125 . . . . 4.37 110.033 173.45 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -146.05 -112.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 4.34 109.333 -177.68 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 17.5 ptmt -159.56 110.22 1.96 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.616 1.198 . . . . 5.32 109.305 179.237 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 3.5 mt -120.85 123.14 69.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 1.8 109.288 179.052 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 67.1 p -136.44 165.23 26.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.39 110.341 -178.59 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 84.0 mt -88.57 127.79 41.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.089 . . . . 1.33 109.333 175.883 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -78.24 -55.63 5.11 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 1.17 109.278 -178.385 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 21.1 m-20 -155.35 162.06 40.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.431 1.082 . . . . 2.73 109.309 -177.807 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.4 p -167.66 159.69 12.16 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.413 1.07 . . . . 1.63 108.281 178.901 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -170.32 -117.41 0.42 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.48 1.113 . . . . 1.86 111.03 179.589 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 10.1 pt20 -157.08 148.82 22.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.764 . . . . 3.2 110.273 177.142 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 91.2 mt -107.37 113.03 26.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.55 109.308 178.259 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 20.4 mm-40 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 5.16 110.328 179.53 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.883 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.412 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.434 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.436 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.427 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.674 ' HA ' ' HN1' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.384 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.4 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.709 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 59.9 t -51.49 134.58 12.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.552 1.158 . . . . 1.43 109.252 -173.678 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.435 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 1.81 109.26 179.454 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 64.1 mtt . . . . . 0 N--CA 1.453 -0.277 0 CA-C-O 120.487 0.184 . . . . 8.86 110.985 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 7.4 p -145.83 29.48 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 6.19 109.304 179.553 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 8.3 m120 66.55 151.54 0.12 Allowed Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.443 1.09 . . . . 3.34 109.347 -178.831 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -169.93 0.7 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.418 1.746 . . . . 1.8 110.977 177.419 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -172.09 154.41 3.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.12 . . . . 1.82 110.402 178.478 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 32.3 m -129.33 172.22 15.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.467 1.104 . . . . 1.46 109.307 178.178 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 27.6 p90 -131.75 135.87 47.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 2.61 111.04 175.479 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 9.4 m-85 -138.48 120.87 15.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 3.06 111.025 -177.883 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -104.52 123.76 48.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 2.36 109.264 -177.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 24.7 mm -97.78 140.34 18.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 1.25 109.344 -179.433 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -132.1 131.74 42.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.103 . . . . 1.1 109.298 179.475 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 10.8 t -105.92 107.64 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 1.01 109.277 177.539 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 45.41 85.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 3.13 109.307 -177.09 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.46 39.58 5.81 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.519 1.137 . . . . 1.27 111.0 172.525 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -147.21 120.26 4.87 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.561 0.801 . . . . 3.41 110.318 176.161 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 119.47 5.68 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.525 1.803 . . . . 0.97 111.02 -177.564 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 42.2 tp -85.08 -40.49 16.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 2.13 109.247 -176.342 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 153.5 -178.86 30.25 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.479 1.112 . . . . 0.77 111.043 179.545 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -112.44 144.02 42.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 0.765 . . . . 4.71 110.343 -176.702 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 77.9 t -102.93 -69.54 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 3.01 109.318 -174.622 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 76.05 133.27 0.05 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.464 1.102 . . . . 2.0 109.985 -178.591 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 42.5 m-85 -124.71 151.9 44.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 2.3 110.977 179.271 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.549 ' O ' ' C ' ' A' ' 24' ' ' LEU . 83.6 mt-10 -76.08 -16.73 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 2.98 110.308 -176.611 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.549 ' C ' ' O ' ' A' ' 23' ' ' GLU . 20.1 mt 23.4 75.05 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 2.62 109.326 -170.666 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 15.2 m-85 -57.86 121.92 11.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 3.28 110.957 172.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -117.16 25.44 10.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 1.1 109.263 -178.092 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 25.7 t70 -89.13 -49.31 6.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 3.0 109.297 -177.726 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -93.33 -20.3 20.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.565 1.166 . . . . 4.04 109.261 -172.475 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 3.2 m -145.08 77.8 12.82 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 1.11 109.278 -178.193 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -41.54 0.63 Allowed 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.465 1.771 . . . . 2.28 111.026 -176.761 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -43.76 97.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 4.97 109.258 -176.006 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 20.7 m -66.02 -44.77 83.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 1.08 110.349 -179.179 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.82 -34.54 78.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.92 109.303 -179.079 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 45.2 tt0 -47.69 -49.86 26.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 4.18 110.333 -177.82 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.0 m120 -51.44 -54.59 25.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.416 1.073 . . . . 3.72 109.25 -176.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . 0.433 ' CD2' ' CE2' ' A' ' 129' ' ' PHE . 61.0 m-85 -69.05 -37.44 78.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.464 1.102 . . . . 5.31 111.014 -173.845 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.63 -32.71 74.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 4.22 110.271 178.169 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.63 -49.26 26.91 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.5 1.125 . . . . 1.49 109.353 179.276 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.455 HD22 ' CE1' ' A' ' 46' ' ' PHE . 52.0 mt -52.32 -44.87 65.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 2.22 109.38 179.106 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 74.8 m -61.57 -20.66 63.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 2.22 110.018 -172.694 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 10.7 t -133.94 28.59 3.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 3.21 110.42 179.895 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -60.17 -70.56 0.97 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.441 1.088 . . . . 3.22 111.062 -169.566 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 64.03 -65.91 0.12 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.465 0.744 . . . . 7.73 110.312 -165.86 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.02 -9.75 59.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.432 1.083 . . . . 4.22 109.323 173.837 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . 0.655 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -131.74 22.63 4.31 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.49 1.119 . . . . 4.48 111.015 174.834 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.655 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 44.2 p90 44.24 -172.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 0.816 . . . . 3.36 111.051 179.729 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . -177.43 95.52 0.1 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.503 1.127 . . . . 3.44 111.053 -179.331 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.509 ' C ' ' O ' ' A' ' 47' ' ' GLY . 53.5 m-85 30.28 80.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 0.783 . . . . 6.51 110.999 173.038 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -145.83 82.33 1.62 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.499 1.124 . . . . 2.59 109.278 178.719 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 144.87 -34.88 1.54 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.56 1.163 . . . . 2.96 111.062 179.516 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 64.5 p -99.03 177.53 5.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.558 0.799 . . . . 4.34 109.981 -179.23 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 1.2 t -144.41 -75.72 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 6.0 108.336 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 51.3 m-85 -159.47 142.58 14.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 7.65 111.005 -168.283 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . 0.408 ' CD2' ' N ' ' A' ' 54' ' ' HIS . 0.1 OUTLIER -92.39 -52.85 4.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 3.34 109.612 178.059 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 62.3 mtp180 -116.94 128.31 55.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 4.88 110.269 -178.776 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 5.2 mt -128.01 115.72 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.385 1.053 . . . . 0.87 109.334 168.047 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.43 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 17.0 mt -127.53 134.57 26.32 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.542 1.151 . . . . 1.14 109.306 -178.847 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.1 Cg_endo -75.01 122.73 7.39 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.533 1.807 . . . . 0.82 111.011 -178.007 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 79.28 47.39 7.51 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.505 1.128 . . . . 0.93 111.017 176.168 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.658 ' CD2' HD13 ' B' ' 202' ' ' MLE . 5.2 t80 -157.9 -64.19 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 2.17 111.01 175.134 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.544 ' C ' ' SD ' ' A' ' 61' ' ' MET . 0.0 OUTLIER -178.85 -175.72 0.42 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 1.35 111.028 179.542 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 17.9 t -143.87 128.82 18.49 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.566 1.166 . . . . 3.25 108.319 167.631 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.36 148.06 50.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 5.85 110.282 -169.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -178.82 157.17 20.49 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.471 1.107 . . . . 2.81 110.934 178.727 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . 0.445 ' O ' ' C ' ' A' ' 66' ' ' ASP . . . -174.43 -51.94 0.05 OUTLIER Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.992 -0.843 . . . . 3.32 110.992 -177.762 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.445 ' C ' ' O ' ' A' ' 65' ' ' GLY . 0.9 OUTLIER -39.95 128.61 2.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 0.778 . . . . 5.24 109.322 -173.822 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 22.8 t80 -112.39 -11.99 13.59 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.482 1.113 . . . . 6.03 110.943 -174.501 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 1.9 p -130.97 -80.74 0.53 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 4.99 110.405 -170.505 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 20.1 mmt85 -75.13 -34.11 61.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.434 1.084 . . . . 7.27 110.295 -166.007 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 77.5 m80 59.86 58.19 2.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.571 1.169 . . . . 4.19 109.592 -175.264 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 37.8 p-10 -131.68 16.08 4.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 6.78 109.299 -178.38 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 106.02 -15.12 44.28 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.484 1.115 . . . . 4.49 111.026 179.084 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 77.2 p -133.27 -81.37 0.48 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 0.764 . . . . 4.37 110.392 177.739 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 59.49 -86.98 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.502 1.126 . . . . 4.24 110.969 176.428 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -67.34 103.63 0.98 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.079 -0.808 . . . . 3.07 111.079 -176.213 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 74.1 mttt -78.68 154.37 30.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 0.79 . . . . 5.68 109.378 179.319 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -73.76 163.82 27.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.148 . . . . 2.13 109.989 178.628 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 3.8 pt -69.37 -20.96 24.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 1.88 109.302 -173.864 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 -96.67 -10.61 26.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 2.77 111.048 -178.693 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 145.83 -174.01 25.95 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.565 1.166 . . . . 2.65 111.014 179.522 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . 0.418 ' OE2' ' NZ ' ' A' ' 82' ' ' LYS . 27.0 tt0 -63.43 -35.31 80.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 0.789 . . . . 3.9 110.306 178.804 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.418 ' NZ ' ' OE2' ' A' ' 81' ' ' GLU . 12.1 mtmm -147.24 168.61 21.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 3.75 109.346 -176.287 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . 0.428 ' CZ ' ' OD1' ' A' ' 108' ' ' ASN . 46.1 p90 -166.71 170.29 12.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 2.84 110.985 170.596 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -64.58 177.35 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 3.71 110.309 -170.772 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 13.2 m-20 -108.26 142.47 38.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.578 1.174 . . . . 2.96 109.27 178.289 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 32.4 mm-40 -71.16 -68.05 0.47 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.407 1.067 . . . . 3.97 110.306 -178.791 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 13.5 p30 -169.05 -179.8 3.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 2.43 109.291 -178.873 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 98.7 m-85 -128.84 42.94 3.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 1.86 110.999 176.186 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 71.1 mt -63.56 -41.49 92.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.87 109.27 177.741 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.5 mt -72.24 161.12 31.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.086 . . . . 2.67 109.38 176.074 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 22.8 mtpp -135.11 178.9 6.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 3.26 109.303 -175.292 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 5.5 m80 -96.14 82.54 3.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 2.28 109.587 174.367 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.7 p -62.02 -29.64 70.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.85 110.419 -175.738 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.56 -131.82 3.7 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.57 1.169 . . . . 0.54 110.972 179.224 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 137.53 21.9 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.51 1.794 . . . . 0.79 111.062 178.885 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 89.67 53.67 2.37 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.468 1.105 . . . . 1.04 111.002 177.85 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.0 mm -134.99 128.17 49.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 0.762 . . . . 1.13 109.3 -178.486 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 3.4 mm? -93.38 120.14 33.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 3.9 109.276 177.612 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . 0.447 ' OG ' ' CZ ' ' A' ' 113' ' ' PHE . 98.3 p -137.14 159.39 42.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.81 110.068 -172.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 73.2 mtp -101.56 131.68 47.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.582 1.176 . . . . 1.77 110.982 -173.694 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -81.75 139.23 34.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 1.76 109.246 172.887 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -152.64 150.2 29.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 3.28 109.288 -174.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -106.34 17.36 23.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 1.61 109.295 -179.069 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 159.52 -179.88 34.81 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.568 1.168 . . . . 1.24 110.95 179.863 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 139.87 24.56 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 2.09 110.965 178.519 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 39.8 m-80 55.61 31.66 17.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 4.09 109.334 177.354 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.1 m -117.57 -1.53 11.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 2.5 110.372 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . 0.428 ' OD1' ' CZ ' ' A' ' 83' ' ' PHE . 13.9 p30 -68.81 154.56 41.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 3.77 109.297 -172.689 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -138.96 -65.38 0.04 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.53 1.144 . . . . 2.6 111.015 178.224 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . 0.577 ' O ' ' C ' ' A' ' 111' ' ' GLN . 98.8 p -156.25 -106.23 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 0.744 . . . . 3.0 110.021 174.901 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.577 ' C ' ' O ' ' A' ' 110' ' ' SER . 6.1 pt20 22.75 81.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 3.91 110.305 179.451 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 23.0 p90 -79.51 169.73 17.6 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.533 1.146 . . . . 3.21 111.043 173.582 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.447 ' CZ ' ' OG ' ' A' ' 99' ' ' SER . 26.7 p90 -149.25 135.84 19.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 5.31 111.019 172.668 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.5 mt -88.83 125.24 41.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 109.233 -172.896 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 56.0 m -85.04 112.74 20.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 1.5 108.369 175.139 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -107.29 26.53 10.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 1.54 110.46 -178.64 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.02 172.83 3.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 0.76 109.322 178.77 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 22.7 ttpp -59.36 121.53 11.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 5.47 109.342 179.916 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.56 75.83 1.55 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 1.1 110.463 178.777 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.2 pm0 -80.79 -15.45 56.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 4.0 110.265 -171.525 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.3 p90 -90.3 1.25 56.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.82 108.066 -176.376 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 34.8 mt -119.67 10.9 11.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 1.1 109.357 173.612 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -75.32 -51.66 12.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 2.18 109.314 -175.211 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -103.5 59.14 0.51 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.481 1.113 . . . . 2.18 110.992 -176.455 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 64.1 tttm -162.87 -50.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.582 0.813 . . . . 5.41 109.25 -174.906 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 72.2 m-70 -102.58 151.84 21.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.547 1.155 . . . . 2.04 109.538 -174.437 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 78.4 t -90.47 127.15 43.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 1.04 109.291 -175.177 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 86.0 t -94.53 135.03 29.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.99 109.293 173.262 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.433 ' CE2' ' CD2' ' A' ' 36' ' ' PHE . 15.3 p90 -145.49 30.69 1.1 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 3.96 111.03 -173.457 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 155.28 -172.42 33.5 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.509 1.13 . . . . 0.66 110.982 171.287 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -154.63 155.43 34.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 0.772 . . . . 2.69 109.301 179.659 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 75.5 t -62.07 136.77 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.98 109.308 -178.684 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 3.2 ttmt -75.0 -85.13 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 4.34 109.284 -179.424 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 40.8 mt-10 -149.84 56.82 0.97 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 3.65 110.293 -177.763 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -157.3 34.34 0.55 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.527 1.142 . . . . 0.9 110.995 -179.539 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 21.5 ptm -75.42 -17.35 60.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 2.3 111.039 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 16.3 p-10 -68.05 -28.81 67.71 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.422 1.077 . . . . 3.44 109.268 177.372 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.4 mm -73.27 -36.22 48.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.91 109.309 177.534 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 80.3 t -68.54 -40.55 82.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.83 109.317 177.581 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 13.0 tm-20 -61.41 -45.41 94.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 3.51 110.357 177.043 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.97 -34.15 77.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.98 109.322 -179.729 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 30.6 ttp -71.27 -45.16 63.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.6 110.986 -178.736 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 5.2 pt-20 -75.62 -31.51 59.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 2.64 110.342 -171.722 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 31.9 ptt85 -78.76 -13.48 59.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 5.39 110.298 -178.894 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -84.52 -18.6 35.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 3.22 110.999 172.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -76.78 178.55 50.58 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.413 1.071 . . . . 1.83 110.971 176.16 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 87.7 p -165.73 174.31 9.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 0.731 . . . . 2.72 109.986 179.617 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 44.1 ptt85 -74.21 -3.48 30.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 7.47 110.314 -177.813 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -64.61 -23.07 67.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 4.34 109.25 179.459 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 114.67 64.12 0.41 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.474 1.109 . . . . 3.15 111.003 -179.383 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . 0.428 ' HG2' ' O ' ' A' ' 151' ' ' LYS . 0.0 OUTLIER 83.85 129.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 0.748 . . . . 5.81 109.337 169.399 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 57.8 p 44.96 -160.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.583 1.177 . . . . 2.99 110.361 170.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 95.5 p -156.48 29.29 0.33 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.472 1.108 . . . . 3.41 109.983 169.211 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 11.9 ttmm -164.22 -89.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 5.36 109.302 -178.05 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 2.8 tmtp? -171.07 116.7 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 4.26 109.264 -178.353 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 12.2 tt -113.2 136.92 48.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.516 1.135 . . . . 2.13 109.314 176.602 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -141.94 161.17 38.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 1.99 110.371 179.658 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 16.2 mt -92.85 125.47 45.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.565 1.165 . . . . 1.47 109.231 176.223 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -68.5 -51.92 37.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 1.3 109.263 177.353 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.1 p-10 -171.36 163.87 7.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 3.48 109.346 178.67 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.2 p -165.68 165.48 18.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.167 . . . . 1.72 108.305 -178.895 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 167.9 -164.94 38.37 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.509 1.13 . . . . 1.65 111.024 177.25 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -102.8 139.45 38.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 0.759 . . . . 2.68 110.32 -177.158 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 39.0 mt -88.99 60.78 5.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 1.98 109.304 175.204 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.16 . . . . 6.56 110.234 -176.569 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.861 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.435 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.411 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.404 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.398 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.66 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.403 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.4 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.638 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 56.9 t -69.25 139.67 20.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 1.36 109.333 -175.819 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.436 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.573 1.171 . . . . 1.56 109.326 177.798 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 24.5 ptm . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.464 0.173 . . . . 8.82 110.949 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.0 p -77.01 -29.73 17.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 4.46 109.269 179.725 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 30.3 m120 50.97 82.97 0.23 Allowed Pre-proline 0 C--N 1.323 -0.545 0 O-C-N 124.507 1.129 . . . . 3.43 109.243 178.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 152.76 41.6 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.529 1.805 . . . . 1.66 110.989 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 27.4 m -105.43 149.2 26.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 1.7 110.378 -178.494 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -129.4 150.1 34.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 2.3 109.378 178.596 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.9 p90 -127.97 141.98 51.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 2.1 111.021 177.251 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 25.1 m-85 -126.31 120.47 30.01 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.52 1.138 . . . . 3.77 110.982 179.406 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -85.3 121.56 28.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.547 1.154 . . . . 2.83 109.37 179.033 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 12.9 mm -100.61 126.64 54.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 1.43 109.282 -179.652 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -117.48 121.9 42.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 1.67 109.345 -177.902 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.543 HG22 HD13 ' A' ' 156' ' ' ILE . 17.7 t -102.54 106.98 20.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.505 1.128 . . . . 1.96 109.279 173.31 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 50.39 78.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 2.94 109.303 179.479 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.93 45.46 5.95 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.485 1.116 . . . . 2.84 110.996 176.665 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.1 tm-20 -154.09 116.28 2.58 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.53 0.782 . . . . 3.97 110.303 178.409 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.06 109.94 3.02 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.504 1.791 . . . . 2.12 110.967 -178.072 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 56.5 tp -73.31 -44.23 59.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 1.83 109.272 -177.575 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 169.55 -177.27 43.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 1.05 110.974 -179.763 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.8 mpp_? -109.61 140.81 42.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 0.741 . . . . 5.25 110.294 -178.701 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 18.3 t -111.22 125.64 68.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 2.07 109.303 174.245 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -104.49 140.14 38.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 2.32 109.975 -174.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 66.2 m-85 -132.07 147.23 52.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 2.0 110.995 176.336 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.8 pt-20 -99.47 141.63 32.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 3.0 110.367 169.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.418 HD12 ' HA ' ' A' ' 24' ' ' LEU . 9.4 tp -109.95 132.0 54.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.577 1.173 . . . . 3.24 109.292 -170.092 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 27.9 m-85 -95.53 72.64 3.18 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.465 1.103 . . . . 2.04 110.96 179.041 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -70.24 -21.75 62.96 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 1.28 109.323 179.906 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -94.55 39.23 1.09 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.536 1.147 . . . . 3.08 109.262 -179.509 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.1 tptm -162.26 -49.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 3.16 109.241 -179.121 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -136.81 82.31 32.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.97 109.34 175.312 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -30.88 6.78 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.555 1.819 . . . . 2.46 111.009 -178.35 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.433 ' NZ ' ' OE1' ' A' ' 84' ' ' GLU . 67.2 tttt -63.73 -38.88 92.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 4.32 109.251 -179.397 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -75.51 -39.87 57.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 1.48 110.454 177.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.45 -44.51 94.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.04 109.282 -174.205 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -59.29 -44.07 92.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.119 . . . . 3.83 110.362 -175.555 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 39.0 t30 -59.08 -47.62 84.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 2.87 109.34 177.593 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 30.6 t80 -62.79 -35.74 80.85 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 3.96 111.015 -177.657 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -77.58 -24.07 49.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.12 . . . . 4.11 110.324 179.603 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -72.35 -47.99 45.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.432 1.083 . . . . 0.95 109.301 175.602 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.512 HD23 ' CG ' ' A' ' 43' ' ' GLU . 25.7 mt -73.81 -2.73 24.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 1.57 109.29 -177.33 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 37.6 t -70.54 -63.63 1.05 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.515 1.134 . . . . 2.6 110.021 -179.366 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.611 HG23 ' O ' ' A' ' 41' ' ' THR . 6.3 t -158.58 40.25 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.427 1.079 . . . . 3.85 110.463 -165.669 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 152.55 60.48 0.01 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.466 1.104 . . . . 3.55 111.074 169.79 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . 0.512 ' CG ' HD23 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -68.67 78.23 0.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 0.764 . . . . 10.23 110.304 169.166 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.8 mtmt 53.12 24.15 3.42 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.422 1.076 . . . . 3.63 109.264 -179.62 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 102.5 39.84 2.69 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.544 1.152 . . . . 4.5 110.998 172.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.504 ' CD2' ' O ' ' A' ' 43' ' ' GLU . 42.9 p90 -171.67 -173.2 1.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 0.796 . . . . 3.43 110.994 165.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.65 ' C ' ' CD1' ' A' ' 48' ' ' TYR . . . 113.64 173.14 18.39 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.48 1.112 . . . . 3.15 111.025 177.731 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.65 ' CD1' ' C ' ' A' ' 47' ' ' GLY . 53.1 p90 41.74 34.95 0.45 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 0.808 . . . . 11.84 111.001 169.358 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 7.7 tppt? -166.22 77.49 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 2.64 109.324 -178.033 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 169.95 55.16 0.04 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.458 1.099 . . . . 3.03 111.025 178.338 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . 0.423 ' HB3' HG22 ' A' ' 157' ' ' THR . 18.2 m 62.59 179.59 0.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.462 0.742 . . . . 5.3 109.996 179.737 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . 0.432 ' O ' ' SG ' ' A' ' 52' ' ' CYS . 14.6 p -158.5 44.54 0.29 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 5.75 108.272 173.473 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.449 ' CE1' HG23 ' A' ' 157' ' ' THR . 32.4 m-85 -72.08 148.28 45.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 8.03 110.99 177.193 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -169.43 -75.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.113 . . . . 3.49 109.599 168.726 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 8.1 ttm-85 179.65 136.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 4.45 110.298 -175.557 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 5.1 mt -129.79 139.49 51.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 1.44 109.278 175.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 28.8 mt -128.17 131.84 24.01 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.93 109.314 176.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 104.09 1.84 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.517 1.798 . . . . 1.12 110.977 177.793 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 100.97 47.04 1.65 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.51 1.131 . . . . 0.92 110.958 179.464 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.521 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.4 t80 -160.45 -66.21 0.07 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.421 0.718 . . . . 1.8 110.989 176.898 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.521 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -172.51 165.75 5.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.603 1.189 . . . . 1.8 110.984 -172.247 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 8.8 m -123.67 159.42 29.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 2.37 108.296 166.413 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -166.72 164.04 16.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 6.11 110.306 -178.503 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -146.47 -73.59 0.02 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.49 1.119 . . . . 3.0 110.985 162.864 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 74.06 -76.4 1.06 Allowed Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.0 -0.84 . . . . 2.84 111.0 161.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 6.0 t0 -47.62 150.16 1.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 0.772 . . . . 5.44 109.308 -171.666 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.49 ' CG ' ' O ' ' A' ' 67' ' ' PHE . 68.6 t80 -152.73 50.81 0.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 4.85 110.981 -166.813 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.464 HG22 ' N ' ' A' ' 69' ' ' ARG . 0.6 OUTLIER -178.36 -55.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 3.73 110.34 172.905 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.464 ' N ' HG22 ' A' ' 68' ' ' THR . 0.2 OUTLIER -106.39 -33.75 7.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 8.9 110.277 -172.853 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 96.3 m-70 60.53 53.08 4.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 5.1 109.548 -177.401 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 19.4 m120 -152.35 31.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 6.04 109.309 176.104 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 94.66 -58.44 1.87 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.521 1.138 . . . . 5.09 111.031 175.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 7.7 p -107.84 74.28 0.94 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.454 0.738 . . . . 3.78 110.424 -176.77 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -134.74 -64.14 0.07 OUTLIER Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.415 1.072 . . . . 3.34 110.97 -179.412 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -52.56 131.94 39.37 Favored Glycine 0 CA--C 1.531 1.052 0 N-CA-C 111.054 -0.819 . . . . 2.17 111.054 -178.106 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 3.9 mtmt -96.5 152.58 18.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 0.767 . . . . 6.23 109.305 178.319 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 17.6 m -92.84 157.95 16.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 3.12 110.033 -170.85 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -53.56 -36.47 28.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 2.63 109.251 175.164 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -87.13 -7.7 57.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 3.08 111.066 -174.015 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 150.47 -113.08 0.57 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.467 1.104 . . . . 2.8 110.984 -178.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 38.9 tt0 -109.18 -36.44 6.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 0.754 . . . . 3.22 110.286 177.279 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 31.9 mttt -134.13 169.31 17.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 3.99 109.33 -177.688 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -165.68 150.63 8.7 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.549 1.156 . . . . 2.5 111.045 -177.783 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.433 ' OE1' ' NZ ' ' A' ' 31' ' ' LYS . 14.5 mt-10 -61.57 163.37 7.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 3.22 110.287 -169.471 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -81.94 -8.69 59.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 4.22 109.272 177.391 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 77.01 -67.49 0.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 3.6 110.28 176.784 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 17.4 p30 -179.96 -179.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 2.48 109.294 178.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . 0.554 ' CD1' ' O ' ' A' ' 124' ' ' GLY . 22.5 m-85 -131.79 42.57 3.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.376 1.047 . . . . 2.65 111.06 177.695 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 59.5 mt -59.7 -39.87 80.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 1.33 109.325 177.409 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.6 mp -87.9 163.82 16.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 2.24 109.29 -179.158 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 49.8 mtpt -130.79 175.83 8.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.158 . . . . 2.78 109.305 -176.045 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 38.9 m80 -90.7 91.8 8.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 2.48 109.588 173.576 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 47.6 p -67.15 -18.61 65.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 1.35 110.372 -179.298 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 143.56 -142.47 11.3 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.589 1.181 . . . . 0.82 110.957 179.735 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 140.35 25.49 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.446 1.761 . . . . 0.83 111.026 -179.432 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 95.5 30.53 8.06 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.523 1.139 . . . . 0.72 110.973 174.671 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -116.02 138.32 46.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.54 0.788 . . . . 1.54 109.31 179.331 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.1 tp -92.76 100.97 13.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 2.2 109.327 -178.42 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.4 p -108.94 176.33 5.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.09 . . . . 2.14 110.034 179.046 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 3.5 ppp? -137.74 142.3 40.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 3.09 110.977 176.253 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . 0.53 ' HB3' ' CE1' ' A' ' 113' ' ' PHE . . . -96.12 177.5 5.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 1.7 109.323 -174.733 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 19.8 p30 178.47 168.88 0.84 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 3.12 109.286 176.184 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -108.37 47.07 0.92 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.433 1.083 . . . . 1.33 109.269 176.259 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 127.19 179.61 15.89 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.456 1.098 . . . . 1.36 110.96 -178.153 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 127.91 11.06 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.448 1.762 . . . . 1.74 111.018 -178.752 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 56.0 t-20 58.92 48.19 11.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 4.92 109.244 176.665 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 61.4 m -118.24 -31.35 5.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 3.01 110.392 -176.391 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -133.63 140.8 47.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 8.23 109.296 -178.129 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -153.52 33.28 0.76 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.385 1.053 . . . . 2.7 110.988 -175.73 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 8.4 t -152.61 47.68 0.73 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.464 0.744 . . . . 3.44 110.055 -179.622 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -156.33 163.38 39.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 4.65 110.217 -179.048 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 4.1 p90 -156.57 143.4 18.65 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 3.07 111.001 173.218 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.55 ' CD2' ' CG1' ' B' ' 204' ' ' MVA . 17.6 m-85 -130.91 112.87 13.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 5.44 110.981 -173.833 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 13.2 mt -79.69 97.02 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.09 109.287 -172.915 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 42.0 t -63.21 122.71 16.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.415 1.072 . . . . 2.0 108.244 178.903 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . 0.461 ' O ' ' HB2' ' A' ' 117' ' ' ALA . 40.3 m -124.22 47.21 2.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 1.51 110.406 -177.842 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . 0.461 ' HB2' ' O ' ' A' ' 116' ' ' THR . . . 179.14 179.34 0.43 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.72 109.311 175.826 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 26.5 tttt -79.92 94.63 5.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 4.35 109.304 179.724 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 69.6 p -109.23 78.24 1.12 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.87 110.307 179.107 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -82.4 -7.65 59.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.415 1.072 . . . . 3.73 110.258 -175.564 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 9.9 p90 -94.96 0.98 55.16 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.15 . . . . 0.88 108.006 -178.798 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 57.2 mt -126.56 19.35 7.37 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 1.21 109.374 176.401 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 52.0 t0 -74.02 135.95 43.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 1.99 109.263 -176.176 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . 0.554 ' O ' ' CD1' ' A' ' 88' ' ' PHE . . . 80.88 -60.14 4.67 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 4.82 110.998 177.438 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . 0.412 ' C ' ' O ' ' A' ' 124' ' ' GLY . 0.4 OUTLIER -43.79 -47.4 8.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.764 . . . . 7.16 109.248 -168.033 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.544 ' HE1' ' HN3' ' B' ' 204' ' ' MVA . 7.2 m170 -104.44 27.23 8.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 3.72 109.666 -162.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 14.1 t 64.66 153.49 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 1.74 109.353 169.209 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 91.6 t -143.3 121.82 7.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.148 . . . . 0.67 109.287 160.563 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 23.1 p90 -141.02 30.54 1.81 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 3.47 111.01 -171.295 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 176.9 168.54 36.97 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.132 . . . . 0.69 111.0 176.508 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 35.4 ttpt -145.0 143.4 30.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 0.739 . . . . 3.3 109.246 -179.367 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 54.8 t -69.26 126.74 29.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.51 1.131 . . . . 0.89 109.297 -179.709 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 13.9 tttp -113.13 81.34 1.48 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 4.3 109.248 -176.855 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 67.62 60.03 0.47 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 2.93 110.333 178.328 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -152.6 26.84 0.85 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.465 1.103 . . . . 1.33 111.018 177.293 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -77.59 -27.38 51.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 0.772 . . . . 1.57 111.019 -175.476 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 13.1 p-10 -67.11 -39.57 86.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 3.54 109.25 -175.811 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 43.7 mm -73.61 -36.68 47.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 1.13 109.328 -179.143 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 40.0 t -65.18 -42.19 93.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 1.15 109.298 178.717 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -69.48 -36.75 76.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 3.28 110.245 -179.182 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.27 -55.6 31.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.16 . . . . 0.99 109.323 -178.349 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 18.2 ptp -70.34 -19.58 63.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 2.14 110.971 -175.881 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 9.7 tt0 -72.38 -46.18 56.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.597 1.185 . . . . 2.46 110.299 175.43 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 68.7 ttt-85 -65.94 -25.53 67.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 6.04 110.242 -178.734 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 9.1 m-85 -85.04 3.97 36.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 2.86 111.055 -178.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -71.34 -149.73 0.72 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.512 1.133 . . . . 1.57 111.018 177.574 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . 0.678 ' O ' ' CB ' ' A' ' 148' ' ' ARG . 2.3 m -172.89 -33.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 0.739 . . . . 3.01 109.971 -177.332 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . 0.678 ' CB ' ' O ' ' A' ' 147' ' ' SER . 30.7 ttm180 108.2 -32.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.092 . . . . 9.28 110.299 168.795 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 19.2 p30 -67.33 -22.91 65.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 2.89 109.323 178.041 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 119.88 50.8 0.28 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.517 1.135 . . . . 2.72 111.024 178.714 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 4.9 mtpp -154.14 154.45 33.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.418 0.717 . . . . 5.95 109.279 175.522 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . 0.591 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.5 OUTLIER -150.25 132.77 15.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.121 . . . . 4.01 110.408 -178.332 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . 0.591 ' C ' ' O ' ' A' ' 152' ' ' THR . 10.0 p 21.43 64.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 6.86 110.017 176.398 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 37.2 tttm 72.06 -79.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 7.83 109.284 172.297 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 55.5 mttt -147.3 140.09 24.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 5.18 109.319 -174.665 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . 0.543 HD13 HG22 ' A' ' 12' ' ' VAL . 25.9 mm -120.62 128.98 76.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 1.79 109.288 179.044 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . 0.449 HG23 ' CE1' ' A' ' 53' ' ' PHE . 1.3 p -147.64 145.52 28.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 2.5 110.442 -178.65 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 24.2 mt -74.85 137.79 22.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.441 1.088 . . . . 1.92 109.284 170.238 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -92.24 -56.32 3.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 1.96 109.251 174.135 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -159.97 160.98 34.02 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 4.15 109.264 -179.275 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 4.7 m -139.91 160.22 40.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 2.24 108.271 175.911 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -161.51 150.82 20.76 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.457 1.098 . . . . 1.83 111.014 -179.235 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 42.3 tt0 -100.71 129.7 46.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.765 . . . . 4.54 110.327 178.766 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 10.7 mt -84.7 78.78 9.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 1.71 109.287 -179.084 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 42.6 mm-40 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 5.71 110.333 179.232 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.783 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.427 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.422 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.433 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.428 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.642 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.397 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.414 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.768 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 59.1 t -43.93 124.29 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.549 0 O-C-N 124.54 1.15 . . . . 1.74 109.338 -172.738 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.434 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 1.86 109.317 -178.328 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 23.3 mmt . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.547 0.213 . . . . 9.95 110.949 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 19.2 m -139.73 168.96 17.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 4.44 109.327 -179.632 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 79.1 m-20 -124.9 91.02 50.11 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 2.88 109.262 178.318 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 147.13 33.58 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.462 1.77 . . . . 2.09 111.057 -178.881 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 56.2 m -99.98 154.66 18.21 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.537 1.148 . . . . 1.0 110.39 -173.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.9 m -118.27 164.28 14.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.592 1.183 . . . . 1.33 109.311 177.524 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 35.9 p90 -132.07 152.93 50.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 2.29 111.015 177.685 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.601 ' CE2' HD11 ' A' ' 10' ' ' ILE . 0.3 OUTLIER -151.43 114.31 4.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 5.9 111.015 -174.658 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.432 ' C ' HD12 ' A' ' 10' ' ' ILE . 5.3 t0 -91.79 133.48 35.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 2.55 109.309 -174.766 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.601 HD11 ' CE2' ' A' ' 8' ' ' PHE . 1.7 mp -98.28 142.86 13.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 1.72 109.246 -178.104 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -141.2 108.47 5.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 1.04 109.336 174.401 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.473 HG13 HD13 ' A' ' 156' ' ' ILE . 57.3 t -99.05 101.27 11.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.99 109.261 -178.458 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 43.68 83.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 3.13 109.295 -176.785 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 46.48 37.77 8.8 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.444 1.09 . . . . 1.76 111.015 173.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -147.47 100.99 3.77 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.582 0.813 . . . . 3.04 110.316 176.295 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 115.04 4.17 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.442 1.759 . . . . 1.27 111.004 179.827 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -74.38 -39.62 62.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 2.19 109.282 178.472 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 148.58 -163.1 28.98 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.532 1.145 . . . . 0.89 110.953 178.903 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 19.5 ttm-85 -109.48 143.62 38.85 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 0.771 . . . . 4.39 110.253 -171.331 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 26.4 t -126.35 143.25 40.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 2.01 109.312 174.223 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 55.9 p -126.05 153.21 44.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.15 . . . . 1.88 110.039 -178.645 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 46.7 m-85 -138.0 133.35 33.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 1.69 110.991 -177.62 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -78.32 141.38 38.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 2.88 110.327 173.52 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.462 HD13 ' HA ' ' A' ' 24' ' ' LEU . 2.1 mm? -116.18 112.15 21.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 2.04 109.329 -179.012 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.5 m-85 -78.26 70.97 4.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 2.39 111.024 -179.233 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.93 -20.02 58.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 1.16 109.305 -176.627 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 33.2 t0 -93.37 43.42 1.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 3.55 109.307 -174.311 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 ptmt -177.9 -37.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 3.24 109.259 176.168 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.6 m -131.08 82.18 64.34 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 0.86 109.239 172.644 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 177.81 8.1 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.506 1.793 . . . . 3.29 110.982 163.621 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? 76.3 -62.0 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 3.97 109.242 -179.196 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 8.6 m -64.2 -48.38 76.12 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.481 1.113 . . . . 1.27 110.423 175.138 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.41 -41.0 93.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.91 109.302 175.811 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 24.4 tp10 -60.4 -48.47 81.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 3.86 110.336 -176.152 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 48.5 t30 -51.15 -58.57 5.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 3.11 109.333 -177.813 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -62.08 -43.97 97.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 3.29 110.94 -176.862 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 18.0 tpp180 -51.04 -45.68 61.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 5.2 110.301 176.364 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -70.55 -45.53 65.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 1.38 109.31 -173.649 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 59.6 mt -64.6 -32.71 74.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 1.71 109.352 -177.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 57.7 m -65.04 -65.93 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 3.13 109.956 -179.543 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 13.4 t -69.32 -18.41 63.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.175 . . . . 3.11 110.447 -175.288 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 69.4 24.88 75.93 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.46 1.1 . . . . 2.93 110.961 170.214 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 10.3 mm-40 -75.76 -16.87 60.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 0.791 . . . . 5.64 110.306 177.084 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.3 -14.96 56.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 4.12 109.297 -179.472 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 127.28 -23.75 5.43 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 3.91 110.976 172.639 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 5.3 p90 -152.7 175.91 12.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 0.765 . . . . 2.82 110.989 -174.134 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 108.29 131.68 6.52 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.535 1.147 . . . . 2.48 111.018 179.059 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 53.37 35.55 20.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 0.781 . . . . 7.75 110.947 168.82 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -155.88 48.91 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 2.47 109.279 178.16 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -159.9 61.03 0.3 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.548 1.155 . . . . 2.49 111.018 179.881 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . 0.401 ' HA ' HG22 ' A' ' 157' ' ' THR . 2.4 m 66.6 -175.13 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 0.783 . . . . 6.05 109.968 -178.613 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 39.6 t -137.63 122.84 19.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 5.48 108.306 178.752 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 83.1 t80 -173.98 124.01 0.34 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 9.68 111.002 177.77 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 15.2 t-160 -163.98 -69.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 3.26 109.588 176.747 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 29.9 ttt85 -175.01 130.77 0.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 4.5 110.262 -178.256 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 12.5 mt -133.17 127.87 55.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 1.05 109.329 179.413 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.426 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 76.1 mt -128.35 128.92 23.63 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 1.24 109.291 176.186 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . 0.426 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.4 Cg_endo -75.04 126.57 10.03 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.478 1.778 . . . . 0.95 110.998 -178.519 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.42 42.74 40.34 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.543 1.152 . . . . 0.79 110.969 177.487 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.414 ' CD2' ' HG2' ' A' ' 61' ' ' MET . 2.8 t80 -161.12 -63.85 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 0.725 . . . . 2.19 111.028 174.768 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.414 ' HG2' ' CD2' ' A' ' 60' ' ' PHE . 0.4 OUTLIER -163.45 147.06 10.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.551 1.157 . . . . 1.95 111.069 -175.86 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 71.0 m -143.48 148.46 36.09 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 2.67 108.335 177.473 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.589 ' CG ' ' HA ' ' A' ' 113' ' ' PHE . 0.1 OUTLIER -169.32 -149.8 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 6.55 110.256 -176.177 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . 0.403 ' N ' ' OE1' ' A' ' 63' ' ' GLN . . . 112.78 108.45 2.92 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.502 1.126 . . . . 4.15 110.976 -175.856 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . 0.414 ' O ' ' C ' ' A' ' 66' ' ' ASP . . . 154.69 -163.28 31.18 Favored Glycine 0 CA--C 1.531 1.067 0 N-CA-C 111.003 -0.839 . . . . 3.28 111.003 178.878 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.414 ' C ' ' O ' ' A' ' 65' ' ' GLY . 1.1 p-10 39.67 75.27 0.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 0.765 . . . . 7.49 109.285 179.181 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.415 ' O ' ' CB ' ' A' ' 68' ' ' THR . 2.4 m-85 -153.12 -73.06 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 9.14 111.002 -177.854 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.441 HG22 ' N ' ' A' ' 69' ' ' ARG . 0.4 OUTLIER 74.6 -50.1 0.67 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 6.97 110.424 -174.564 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.441 ' N ' HG22 ' A' ' 68' ' ' THR . 17.0 tpt180 -88.77 67.08 8.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.112 . . . . 8.77 110.321 -179.395 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 50.1 m80 -74.09 75.67 1.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 5.12 109.586 177.821 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 21.8 t-20 -173.66 -50.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 8.23 109.298 -178.212 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -116.57 27.38 8.01 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.561 1.163 . . . . 7.14 110.974 -175.105 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 4.1 m 63.61 73.28 0.45 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.44 0.73 . . . . 4.34 110.363 176.312 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.98 -147.83 0.67 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.555 1.159 . . . . 3.04 110.975 -178.131 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 72.92 48.03 22.59 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 111.015 -0.834 . . . . 3.0 111.015 177.838 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 1.6 mptm? -73.46 161.46 30.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 0.779 . . . . 4.61 109.24 178.607 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . 0.661 ' O ' ' N ' ' A' ' 79' ' ' TYR . 44.0 t -107.8 74.17 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 3.96 110.034 -174.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . 0.45 ' C ' ' O ' ' A' ' 77' ' ' SER . 0.5 OUTLIER 38.24 -87.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 2.62 109.27 176.152 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . 0.661 ' N ' ' O ' ' A' ' 77' ' ' SER . 72.4 m-85 -65.62 -11.94 48.93 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 4.14 111.017 -165.355 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.67 -177.44 47.45 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.514 1.134 . . . . 2.82 110.974 178.003 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 36.2 mt-10 -71.04 -34.66 71.47 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.504 0.767 . . . . 3.21 110.278 178.679 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 39.6 mttp -143.12 163.51 32.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 3.88 109.289 -173.774 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 15.0 p90 -168.32 165.65 12.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 2.63 111.007 173.172 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -72.51 156.78 38.66 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.45 1.094 . . . . 6.56 110.323 -172.276 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 8.9 p-10 -73.18 160.9 31.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.173 . . . . 4.33 109.308 177.457 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -86.51 -63.56 1.29 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 4.04 110.306 -179.43 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -176.8 158.4 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 2.73 109.249 179.584 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 52.8 m-85 -102.0 46.98 0.91 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.409 1.068 . . . . 2.16 111.001 179.292 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 67.8 mt -63.33 -29.77 48.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.14 . . . . 1.22 109.301 174.633 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.455 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.1 mm? -82.99 170.72 14.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 2.49 109.295 -179.547 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 15.2 mtpp -140.07 178.77 7.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 2.77 109.268 179.293 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . 0.565 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 10.7 m170 -110.6 88.01 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 2.31 109.633 -179.574 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.1 p -66.85 -43.92 82.38 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.466 1.104 . . . . 0.96 110.429 -177.881 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 169.64 -138.58 5.12 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.422 1.076 . . . . 0.58 111.031 -179.125 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 157.75 42.62 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.54 1.811 . . . . 0.75 110.971 -179.372 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 77.16 31.6 51.76 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.394 1.059 . . . . 0.8 110.967 178.442 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 5.7 mm -121.57 125.74 73.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 0.771 . . . . 0.97 109.329 -177.864 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 14.6 tp -82.39 92.34 6.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.426 1.079 . . . . 1.88 109.239 -175.775 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 57.0 m -103.4 161.77 13.57 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 2.6 109.969 -178.511 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -110.56 -177.59 3.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 1.94 111.06 -174.518 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . 0.503 ' HB1' ' O ' ' B' ' 204' ' ' MVA . . . -144.84 165.99 26.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 1.59 109.356 -178.51 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -164.4 148.27 9.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 3.97 109.288 -179.175 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -104.05 34.86 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 1.71 109.273 179.305 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 147.73 -170.56 28.43 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.567 1.167 . . . . 2.07 110.976 -178.861 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 124.0 8.32 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.503 1.791 . . . . 2.65 110.998 178.298 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 6.2 m120 59.45 46.21 12.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 4.92 109.313 171.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 24.6 p -109.23 -4.73 16.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 2.95 110.337 173.186 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 10.8 m120 -60.61 129.63 42.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 4.51 109.283 -172.444 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -126.5 -79.12 0.3 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.521 1.138 . . . . 3.31 111.06 172.551 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . 0.538 ' O ' ' C ' ' A' ' 111' ' ' GLN . 82.8 p -121.52 -93.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 0.749 . . . . 3.57 109.978 167.204 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.538 ' C ' ' O ' ' A' ' 110' ' ' SER . 22.5 mp0 30.75 78.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 4.43 110.31 168.876 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . 0.406 ' O ' ' HG3' ' A' ' 63' ' ' GLN . 1.3 p90 -106.45 -176.32 3.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 3.69 111.005 166.182 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.589 ' HA ' ' CG ' ' A' ' 63' ' ' GLN . 97.0 m-85 -156.77 27.82 0.32 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 5.66 111.036 177.531 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . 0.5 HG22 ' H ' ' A' ' 115' ' ' CYS . 1.2 mt 42.04 -144.86 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 3.26 109.294 -176.365 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . 0.5 ' H ' HG22 ' A' ' 114' ' ' ILE . 0.7 OUTLIER -167.33 128.68 1.56 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.579 1.175 . . . . 1.58 108.32 174.345 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 26.9 m -114.64 22.31 13.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 1.36 110.385 179.082 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -170.17 177.72 4.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.75 109.376 178.36 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 30.7 tttp -80.9 136.21 36.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 4.03 109.294 178.352 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 22.3 p -134.98 89.18 2.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 1.36 110.448 -179.836 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 78.7 mt-10 -82.25 -17.04 47.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 3.09 110.306 -173.697 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 30.0 p90 -91.94 -11.01 37.4 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.977 -1.12 . . . . 1.28 107.977 -176.064 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 51.9 mt -103.79 -14.66 15.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.167 . . . . 1.17 109.285 173.698 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . 0.565 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 16.2 t70 -56.13 -50.45 71.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.588 1.18 . . . . 2.29 109.326 -175.124 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -101.15 67.31 0.46 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 2.67 111.061 179.241 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.47 -51.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 6.11 109.3 -176.4 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.416 ' HE1' ' HN3' ' B' ' 204' ' ' MVA . 29.8 m170 -104.18 167.88 9.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 3.03 109.551 -171.779 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 53.4 t -101.66 145.96 10.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.92 109.308 -173.116 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 13.9 t -127.12 132.56 69.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.63 109.324 171.444 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 14.4 p90 -150.08 30.6 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 3.43 110.958 -170.785 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -177.34 176.12 47.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.58 1.175 . . . . 0.65 111.015 175.699 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 2.5 ttpm? -154.7 141.14 18.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 0.762 . . . . 3.07 109.332 -178.717 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 97.4 t -71.06 124.42 27.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.8 109.31 -179.779 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 37.7 tttt -103.93 71.76 1.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 3.65 109.33 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 69.27 159.0 0.17 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 3.26 110.27 -176.184 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 106.58 0.63 37.18 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.83 111.029 -176.855 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.3 mtp -56.55 -28.12 59.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 1.45 111.051 -179.745 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 69.4 m-80 -64.26 -37.48 87.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 3.33 109.291 -178.437 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . 0.465 HD12 ' N ' ' A' ' 138' ' ' ILE . 1.9 mp -72.11 -33.38 46.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 1.11 109.25 -179.644 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 73.0 t -69.83 -36.64 70.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.95 109.341 175.327 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -69.76 -26.32 64.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.092 . . . . 3.98 110.326 -179.366 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -72.96 -41.19 64.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 1.1 109.324 173.709 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 26.3 ttp -64.2 -46.12 85.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.586 1.179 . . . . 1.49 111.023 -177.665 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.28 -21.73 65.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 4.53 110.247 -175.474 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 2.5 tpp180 -67.02 -27.09 67.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 5.34 110.271 -176.659 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 28.2 m-85 -85.98 -6.48 59.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 3.13 110.976 -177.349 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -76.0 -164.0 15.68 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.521 1.138 . . . . 1.46 110.953 178.694 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 14.5 t -153.72 -78.64 0.1 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.767 . . . . 3.53 110.017 179.231 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 8.2 ptm180 -179.96 -38.06 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.535 1.147 . . . . 7.84 110.261 -179.268 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 24.6 p-10 -60.12 -26.63 66.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 2.86 109.317 176.745 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 104.97 25.54 6.74 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.491 1.119 . . . . 2.42 110.983 177.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 36.6 ttpt -132.3 140.49 48.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 6.44 109.33 177.067 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 24.2 p -83.38 159.43 21.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 2.4 110.386 -177.578 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 3.2 t -80.34 -11.74 59.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 3.78 110.045 174.143 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 66.5 mttt -125.11 -147.38 0.37 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 5.39 109.265 176.335 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -134.2 117.97 17.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 4.62 109.34 -176.364 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . 0.542 ' O ' HG23 ' A' ' 157' ' ' THR . 14.8 mm -89.02 146.75 5.79 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.621 1.201 . . . . 1.56 109.315 176.463 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . 0.542 HG23 ' O ' ' A' ' 156' ' ' ILE . 0.2 OUTLIER -155.07 138.93 16.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 1.54 110.434 175.271 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 3.3 mt -83.98 110.69 18.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 1.35 109.332 175.367 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.69 -63.68 1.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.86 109.302 179.404 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 44.6 m-20 -162.97 170.28 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 3.36 109.241 -177.881 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 9.7 p -163.18 177.09 9.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.383 1.052 . . . . 1.66 108.332 -178.417 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 168.19 -169.48 41.49 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.514 1.134 . . . . 1.4 110.95 175.058 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 21.3 tt0 -102.72 137.17 41.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 0.785 . . . . 2.88 110.338 -178.326 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 34.7 mt -79.68 72.64 6.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.422 1.077 . . . . 2.04 109.343 177.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 6.92 110.335 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.866 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.425 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.414 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.388 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.405 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.662 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.374 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.43 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.68 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 38.8 t -54.16 142.45 7.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 1.3 109.305 -173.442 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.428 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.425 1.078 . . . . 1.61 109.241 -179.053 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 3' ' ' ASN . 83.4 mtp . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.588 0.232 . . . . 8.34 110.967 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 89.8 t 62.15 -81.17 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.413 1.071 . . . . 4.85 109.246 -179.629 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . 0.443 ' N ' ' O ' ' A' ' 1' ' ' MET . 2.2 m-80 49.53 88.03 0.12 Allowed Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 2.76 109.331 -176.878 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 147.33 33.45 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.456 1.766 . . . . 1.43 110.935 -178.443 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 61.9 m -115.85 143.48 45.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.101 . . . . 1.3 110.384 -175.559 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 18.4 m -136.03 172.12 16.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 1.17 109.325 179.134 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 27.3 p90 -152.18 150.14 29.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.418 1.074 . . . . 2.08 111.07 175.073 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 53.4 m-85 -133.39 122.94 24.48 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.478 1.112 . . . . 3.42 111.026 174.841 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -79.86 124.21 28.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 2.22 109.246 179.744 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 17.5 mm -101.58 133.47 44.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 1.23 109.309 -175.705 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -125.25 123.19 38.97 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.522 1.139 . . . . 1.06 109.313 -179.647 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 95.1 t -104.43 99.7 8.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.563 1.164 . . . . 1.21 109.296 178.062 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 49.42 82.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 2.48 109.32 -178.696 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 46.04 44.88 14.44 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.427 1.08 . . . . 1.51 111.073 175.612 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 30.6 tt0 -154.54 104.67 2.36 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.449 0.735 . . . . 4.12 110.358 177.284 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 113.73 3.86 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.499 1.789 . . . . 1.1 111.019 -179.086 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -70.02 -44.0 70.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.569 1.168 . . . . 1.9 109.296 179.146 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 148.28 -176.7 26.97 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.405 1.065 . . . . 0.89 111.029 179.575 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -93.82 127.99 39.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 4.96 110.254 179.849 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 37.3 t -79.21 -55.04 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.409 1.068 . . . . 3.36 109.292 -178.751 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 77.4 122.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 1.86 109.995 177.456 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 16.0 m-85 -128.84 163.26 25.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 1.89 110.98 178.823 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -125.8 133.01 52.16 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 2.05 110.224 175.774 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 47.3 mt -100.22 141.84 32.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 2.12 109.363 -174.671 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.443 ' O ' HG22 ' A' ' 29' ' ' VAL . 43.5 m-85 -96.5 74.4 2.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.579 1.175 . . . . 1.89 111.005 176.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -83.82 1.47 42.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 1.03 109.29 -173.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 44.4 t0 -90.64 40.76 1.03 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 2.31 109.363 -178.45 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.79 -36.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 3.71 109.275 -178.772 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.985 HG11 ' CE1' ' A' ' 129' ' ' PHE . 18.9 m -126.61 72.1 73.56 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 1.35 109.235 177.597 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -12.83 21.65 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.479 1.778 . . . . 2.5 111.027 -177.66 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 67.6 mttt -78.89 -58.6 3.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 4.94 109.384 -178.424 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 86.5 m -72.67 -31.76 65.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.416 1.073 . . . . 1.5 110.43 -174.125 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.21 -36.54 82.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.7 109.329 178.004 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.8 tp10 -68.79 -32.44 72.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 3.76 110.3 178.128 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 30.4 m-80 -77.59 51.94 0.94 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 3.18 109.322 173.262 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -173.45 -52.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 3.0 110.987 -176.205 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 8.3 tmm_? -61.65 -39.47 91.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.593 1.183 . . . . 5.41 110.275 175.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.43 -36.37 83.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 1.1 109.315 -178.193 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 96.9 mt -75.36 -33.15 61.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 1.57 109.279 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 14.7 m -75.19 -24.6 57.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 2.3 109.994 -179.318 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 90.8 m -99.13 -67.26 0.86 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.428 1.08 . . . . 3.6 110.443 -177.91 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.2 -11.91 24.2 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.59 1.181 . . . . 3.3 111.057 -177.796 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 8.7 tp10 -71.45 73.05 0.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 0.777 . . . . 6.76 110.282 177.893 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -176.25 -39.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 4.05 109.353 -172.625 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 171.45 -42.3 0.18 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.44 1.087 . . . . 4.83 111.019 -178.749 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 7.3 p90 -168.78 173.0 7.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 4.01 110.986 -174.118 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -125.17 -156.92 9.5 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.465 1.103 . . . . 2.78 110.968 -177.452 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -98.98 9.9 42.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 0.767 . . . . 7.0 110.962 -178.467 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . 0.428 ' HZ3' ' C ' ' A' ' 160' ' ' ASP . 0.1 OUTLIER -75.2 80.03 2.32 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 5.23 109.32 -179.837 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 153.65 50.12 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.521 1.138 . . . . 4.18 111.02 176.23 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 40.2 m -162.21 165.28 27.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 0.781 . . . . 5.4 110.094 -178.079 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 22.3 p -147.5 152.93 38.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 3.87 108.27 178.516 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -70.63 171.27 10.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 7.34 110.985 -178.096 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 4.8 p80 -157.58 38.41 0.28 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.414 1.071 . . . . 2.7 109.581 -178.036 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -172.8 93.62 0.11 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 4.8 110.272 179.713 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 10.2 mt -133.04 120.07 39.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 1.15 109.271 178.301 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 46.8 mt -136.48 131.95 18.6 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 1.02 109.282 179.218 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 133.53 16.6 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.448 1.762 . . . . 1.2 110.948 -179.329 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 72.76 37.57 57.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.568 1.168 . . . . 1.06 110.97 178.656 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.427 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 2.6 t80 -156.69 -68.68 0.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 2.03 110.995 175.716 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.427 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.48 173.41 5.58 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.618 1.199 . . . . 1.32 111.008 -175.283 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . 0.663 ' O ' ' CB ' ' A' ' 63' ' ' GLN . 0.5 OUTLIER -160.0 126.87 4.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 3.06 108.321 -175.179 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.663 ' CB ' ' O ' ' A' ' 62' ' ' CYS . 11.9 tt0 119.79 162.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.451 1.094 . . . . 8.67 110.253 155.773 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 168.24 -132.23 2.52 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.508 1.13 . . . . 2.37 110.968 -171.872 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 95.15 -113.39 4.6 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.035 -0.826 . . . . 2.71 111.035 167.546 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.421 ' OD2' ' N ' ' A' ' 76' ' ' LYS . 4.9 t70 71.82 166.88 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 0.793 . . . . 6.87 109.301 -175.242 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 85.1 m-85 -69.01 72.37 0.25 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.12 . . . . 4.81 111.0 173.742 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.498 ' HA ' ' N ' ' A' ' 75' ' ' GLY . 2.0 t -100.08 63.74 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 7.77 110.402 -161.712 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.502 ' O ' ' N ' ' A' ' 71' ' ' ASN . 0.1 OUTLIER 32.76 80.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 8.92 110.278 176.825 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 33.8 m80 -66.46 71.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 5.36 109.613 -176.249 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.502 ' N ' ' O ' ' A' ' 69' ' ' ARG . 5.6 m-20 174.17 40.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.105 . . . . 7.91 109.261 179.26 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 149.59 -91.77 0.14 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.498 1.124 . . . . 5.86 110.956 -175.128 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 2.0 t -172.8 114.24 0.27 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 4.43 110.426 -173.795 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -134.13 -154.02 7.14 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.49 1.119 . . . . 4.05 111.049 -178.603 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . 0.498 ' N ' ' HA ' ' A' ' 68' ' ' THR . . . 141.95 84.42 0.08 OUTLIER Glycine 0 CA--C 1.531 1.04 0 N-CA-C 110.951 -0.86 . . . . 2.7 110.951 177.408 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.421 ' N ' ' OD2' ' A' ' 66' ' ' ASP . 45.9 mttm -84.09 176.88 8.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.568 0.804 . . . . 4.64 109.31 -165.05 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . 0.533 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 18.0 t -136.23 -168.33 2.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.579 1.175 . . . . 2.24 110.083 177.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . 0.533 ' N ' ' OG ' ' A' ' 77' ' ' SER . 4.1 pt -95.38 -18.51 6.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 1.98 109.3 -175.757 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 37.2 m-85 -109.61 -0.44 18.67 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.436 1.085 . . . . 3.51 110.991 -179.269 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 163.08 -140.21 6.36 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.127 . . . . 3.07 110.994 -179.619 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.1 mt-10 -99.97 -30.12 12.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 0.781 . . . . 4.45 110.363 172.639 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 73.0 mttt -142.8 169.82 16.85 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.487 1.117 . . . . 4.71 109.299 -178.441 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 36.0 p90 -164.56 168.51 18.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 3.92 110.946 173.127 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -68.74 165.7 19.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 3.92 110.337 -171.858 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 44.8 m-20 -91.76 168.6 11.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 3.13 109.257 177.908 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -97.66 -58.51 1.98 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.521 1.138 . . . . 3.81 110.268 179.045 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 15.9 p30 178.21 -178.34 0.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 2.58 109.263 -176.036 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 92.1 m-85 -126.42 47.15 2.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.42 1.075 . . . . 2.18 111.002 172.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 60.7 mt -68.41 -22.66 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.599 1.187 . . . . 0.89 109.301 -179.204 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.546 HD22 ' N ' ' A' ' 90' ' ' LEU . 1.6 mm? -92.14 175.29 6.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 2.64 109.327 -177.363 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 40.2 mtmt -144.03 179.98 6.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.086 . . . . 2.86 109.346 -178.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 29.4 m80 -100.3 89.26 3.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 2.69 109.591 174.103 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 21.6 p -74.81 -18.76 60.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 1.14 110.385 -172.937 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 149.54 -148.73 20.35 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.506 1.129 . . . . 0.6 110.965 179.751 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 150.34 38.13 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.539 1.81 . . . . 0.63 111.032 -178.008 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.37 11.42 58.39 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.462 1.101 . . . . 0.98 111.026 178.824 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.6 mm -96.15 135.95 28.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 0.766 . . . . 0.9 109.255 -177.015 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 4.8 tt -100.77 112.37 24.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 1.71 109.285 179.133 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 66.3 m -121.71 154.27 37.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 2.07 110.043 -177.089 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 88.2 mtp -111.12 133.56 53.39 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.566 1.166 . . . . 2.2 111.017 -177.62 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -78.74 160.05 27.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 1.8 109.309 177.68 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -166.69 133.05 2.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.367 1.042 . . . . 2.92 109.296 -174.903 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -93.75 56.9 2.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 1.48 109.286 177.66 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 113.7 179.54 19.11 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.524 1.14 . . . . 1.19 110.979 -179.861 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 141.77 27.02 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.435 1.755 . . . . 1.6 111.004 -177.755 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 80.1 m-20 53.06 34.07 16.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 3.25 109.252 175.699 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . 0.466 ' O ' ' CG2' ' A' ' 107' ' ' THR . 1.0 OUTLIER -123.62 3.37 8.95 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 2.52 110.425 177.817 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 5.1 p30 -57.61 136.95 56.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.427 1.079 . . . . 3.98 109.337 -174.154 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -97.54 -64.47 0.89 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.477 1.11 . . . . 2.1 110.979 -179.738 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 111' ' ' GLN . 1.8 t 171.44 -35.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 0.795 . . . . 3.24 110.006 -176.928 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.432 ' C ' ' O ' ' A' ' 110' ' ' SER . 10.7 mp0 -35.55 124.25 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 3.94 110.264 179.127 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 1.5 p90 -119.72 142.32 48.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 2.82 110.983 171.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.58 ' CG ' ' O ' ' A' ' 113' ' ' PHE . 22.5 p90 -135.54 99.67 4.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 4.84 110.984 -173.389 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . 0.57 ' N ' ' O ' ' A' ' 62' ' ' CYS . 5.4 mt -47.66 129.32 3.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 1.62 109.333 -176.372 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 87.5 m -92.31 119.99 32.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 1.61 108.338 173.449 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 28.6 m -111.76 36.8 3.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 1.61 110.44 -179.184 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.27 172.01 4.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.7 109.262 177.583 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 13.0 ttpt -87.32 87.55 7.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.577 1.173 . . . . 3.33 109.325 -178.817 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 69.2 p -90.15 97.32 11.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.88 110.386 -177.922 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -74.4 -26.23 59.96 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.431 1.082 . . . . 2.96 110.311 -175.187 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 14.9 p90 -85.83 -2.14 57.95 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.011 -1.107 . . . . 0.91 108.011 -172.008 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.4 mt -114.55 6.44 15.82 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.41 1.069 . . . . 1.2 109.33 175.909 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 38.3 t70 -70.06 -41.54 74.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 2.1 109.257 -173.765 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -116.26 57.34 0.5 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.552 1.157 . . . . 2.41 111.031 -177.024 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -154.73 -54.8 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 0.772 . . . . 5.68 109.285 -174.629 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.637 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 24.2 m-70 -98.7 166.58 11.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 2.22 109.504 -173.058 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . 0.606 ' CG1' ' CE2' ' A' ' 129' ' ' PHE . 75.6 t -99.4 144.42 12.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.138 . . . . 1.52 109.295 -175.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . 0.465 ' O ' ' CD1' ' A' ' 129' ' ' PHE . 3.5 t -137.67 109.36 6.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.585 1.178 . . . . 0.97 109.292 -177.37 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.985 ' CE1' HG11 ' A' ' 29' ' ' VAL . 23.3 m-85 -138.09 42.16 2.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 7.4 111.013 177.762 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 177.75 171.57 41.32 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.514 1.134 . . . . 0.71 110.942 174.845 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -158.54 167.39 29.72 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.536 0.786 . . . . 3.04 109.216 175.107 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 73.9 t -74.09 143.82 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 1.14 109.343 -179.164 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -91.58 -76.7 0.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.163 . . . . 4.17 109.298 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -147.01 76.25 1.41 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 3.35 110.351 -178.649 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -168.8 36.85 0.2 Allowed Glycine 0 CA--C 1.528 0.899 0 O-C-N 124.456 1.098 . . . . 0.84 111.075 177.736 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 2.3 mtp -69.6 -22.63 63.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 0.742 . . . . 1.53 110.941 -179.112 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 5.7 t30 -68.46 -40.58 80.97 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.567 1.167 . . . . 3.27 109.27 -176.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . 0.428 HD12 ' N ' ' A' ' 138' ' ' ILE . 2.2 mp -69.12 -30.79 47.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.36 109.244 179.572 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 59.8 t -70.88 -40.83 76.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 1.09 109.304 177.091 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.48 -29.75 69.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 3.86 110.216 -179.61 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -69.07 -46.48 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.93 109.276 174.56 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 1.9 mmm -51.55 -56.65 12.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 1.63 110.987 -178.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -64.28 -23.58 67.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 3.07 110.262 -171.627 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.59 -30.12 71.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 6.1 110.343 179.02 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 25.1 m-85 -101.73 17.63 22.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.443 1.089 . . . . 3.14 110.992 -175.603 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -89.15 -146.97 14.28 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.582 1.176 . . . . 1.84 110.992 177.665 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 53.8 p -154.81 176.98 11.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 0.781 . . . . 4.7 110.065 179.533 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 11.4 ptm85 -80.6 -23.25 39.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.168 . . . . 7.51 110.296 -179.045 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 2.8 p30 -92.62 -38.44 11.87 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.435 1.084 . . . . 4.32 109.25 -177.348 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 138.94 -41.02 1.39 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.51 1.131 . . . . 2.9 110.936 178.114 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 11.0 tmtt? -59.07 126.26 26.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.437 0.728 . . . . 5.52 109.262 -177.677 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 81.7 p -60.55 153.29 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 3.28 110.423 -174.508 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 77.8 p -76.55 -10.36 59.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 3.66 110.002 -173.015 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 3.4 ptpp? -152.91 -107.55 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 5.3 109.257 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 12.6 tptm -143.58 121.19 11.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 4.68 109.324 -173.325 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 5.8 mm -117.26 136.16 55.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.515 1.134 . . . . 1.67 109.344 175.118 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 30.0 p -141.77 161.75 37.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 1.37 110.363 -179.08 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 14.6 mt -102.16 112.4 35.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 2.05 109.258 179.539 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -67.77 -59.9 2.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.081 . . . . 0.91 109.315 -176.013 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . 0.428 ' C ' ' HZ3' ' A' ' 49' ' ' LYS . 1.7 p30 -166.32 169.38 14.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 3.36 109.354 -176.804 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 28.1 p -146.78 177.78 8.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.543 1.152 . . . . 2.4 108.22 -178.617 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 179.29 171.18 42.11 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.123 . . . . 1.54 111.0 175.873 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 10.9 pt20 -109.99 148.04 32.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 0.773 . . . . 2.99 110.309 178.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 27.1 mt -111.21 75.7 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 1.83 109.283 179.003 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 5.52 110.283 -177.611 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.811 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.41 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.411 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.404 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.419 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.672 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.374 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.398 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.743 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 46.5 t -48.51 133.56 6.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.416 1.072 . . . . 1.35 109.317 -173.093 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.418 1.074 . . . . 1.52 109.299 -178.362 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.471 ' H1 ' ' NH2' ' A' ' 37' ' ' ARG . 15.1 ptp . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.512 0.196 . . . . 9.95 111.018 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -138.03 -70.45 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.414 1.072 . . . . 5.01 109.313 177.126 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -168.77 74.22 0.79 Allowed Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.523 1.14 . . . . 3.54 109.276 177.037 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.93 169.86 21.69 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.436 1.756 . . . . 1.31 111.014 -179.41 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -124.92 146.44 49.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.455 1.097 . . . . 1.33 110.4 177.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.9 t -136.91 156.2 34.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 2.53 109.268 -177.058 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.8 p90 -124.74 148.87 47.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 2.34 110.96 177.61 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 71.7 m-85 -137.58 136.18 37.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 3.74 111.015 177.691 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -97.25 124.54 41.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 2.73 109.304 -179.288 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.532 HD12 ' N ' ' A' ' 10' ' ' ILE . 2.8 mp -102.5 127.92 55.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 1.2 109.313 178.437 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -112.02 116.98 31.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 1.03 109.317 -178.566 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 94.5 t -98.55 97.4 5.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.97 109.35 175.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER 55.57 81.55 0.12 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.618 1.199 . . . . 2.27 109.27 177.783 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 45.23 39.97 7.36 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.579 1.174 . . . . 1.52 111.007 175.243 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -154.62 120.62 2.71 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.503 0.767 . . . . 4.08 110.261 178.727 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 112.06 3.47 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.528 1.804 . . . . 1.16 111.002 -179.765 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 53.8 tp -72.22 -43.24 64.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 1.99 109.295 -178.186 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 163.99 -177.68 39.68 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.521 1.138 . . . . 0.75 110.964 -178.457 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 20.6 mtt85 -115.03 121.52 43.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 0.734 . . . . 5.22 110.309 -178.366 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 41.1 t -97.8 132.99 41.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 2.07 109.303 177.874 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 39.6 m -117.33 144.88 44.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 1.76 110.061 -176.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 72.1 m-85 -130.15 167.51 18.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 1.69 111.02 -176.136 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.0 pt-20 -132.16 134.19 45.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 2.51 110.282 171.012 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.429 HD22 ' N ' ' A' ' 24' ' ' LEU . 2.3 mm? -101.64 159.05 15.64 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.545 1.153 . . . . 2.37 109.314 -178.181 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 76.7 m-85 -117.99 70.2 0.8 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 2.11 110.965 175.742 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -54.08 -32.14 53.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 1.8 109.314 -175.648 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.4 t70 -57.76 -43.76 85.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 3.0 109.261 -178.162 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 55.5 mtmt -95.81 -21.87 17.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 3.97 109.302 -170.805 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -142.82 80.13 14.23 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 1.9 109.252 -179.847 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 165.58 30.96 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.441 1.758 . . . . 3.68 111.02 171.66 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 18.3 ttmt 76.9 -57.41 0.53 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.536 1.148 . . . . 4.17 109.3 -177.05 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 0.466 HG21 ' OE2' ' A' ' 86' ' ' GLU . 0.3 OUTLIER -54.91 -53.87 49.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 1.19 110.396 174.241 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.98 -35.07 74.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 1.09 109.283 179.822 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 33.1 tt0 -61.95 -55.82 25.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 3.69 110.309 -177.65 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 38.4 t30 -54.25 -48.94 70.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 3.61 109.293 -177.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -60.39 -50.97 71.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.422 1.076 . . . . 4.46 110.962 -177.119 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.471 ' NH2' ' H1 ' ' A' ' 1' ' ' MET . 2.5 tmm_? -65.34 -35.99 82.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.565 1.166 . . . . 4.26 110.293 -175.412 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -68.55 -48.49 64.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 1.73 109.347 -176.247 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 45.1 mt -60.5 -36.66 78.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 2.14 109.272 -175.064 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 14.8 m -59.07 -22.34 60.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 2.07 109.961 -177.098 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.9 t -133.25 37.08 3.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.469 1.106 . . . . 2.78 110.356 174.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -83.17 60.45 4.89 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.534 1.146 . . . . 2.5 110.988 -169.576 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.8 mt-10 -62.39 -13.03 25.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 7.79 110.286 171.847 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 24.4 ttpt -54.32 -36.03 63.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 3.82 109.287 176.495 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -156.8 -54.48 0.01 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.429 1.081 . . . . 4.24 111.038 -176.505 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.7 p90 -161.7 165.19 28.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 0.759 . . . . 3.02 110.93 -174.75 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.421 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . -168.42 85.32 0.09 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.464 1.102 . . . . 3.87 111.054 -178.474 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.421 ' C ' ' O ' ' A' ' 47' ' ' GLY . 62.8 m-85 36.62 59.42 1.01 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 0.76 . . . . 6.2 111.015 177.543 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -137.62 29.69 2.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 3.96 109.323 177.124 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -173.61 41.05 0.14 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.488 1.117 . . . . 3.68 110.947 178.559 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 26.0 t -130.83 152.57 50.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 0.781 . . . . 4.72 109.999 -173.771 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 4.7 m -105.77 -152.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 4.39 108.276 174.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.436 ' CE1' HG22 ' A' ' 156' ' ' ILE . 7.0 m-85 -120.44 141.82 49.8 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.505 1.128 . . . . 6.93 111.031 179.832 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 24.4 m80 -68.79 -77.27 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 2.96 109.574 179.711 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 63.7 mtt85 -140.6 158.37 44.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 4.53 110.345 -174.458 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 8.8 mt -140.68 121.72 14.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.512 1.133 . . . . 0.84 109.286 176.706 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 62.6 mt -134.47 120.85 14.89 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.9 109.248 178.735 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 128.15 11.24 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.496 1.787 . . . . 1.11 110.999 -177.542 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 85.91 23.37 45.89 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.472 1.107 . . . . 1.16 111.009 177.19 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -140.58 -66.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 0.754 . . . . 2.09 110.947 175.877 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.597 ' SD ' ' CE2' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -167.01 158.51 12.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 1.73 110.991 -172.215 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . 0.824 ' SG ' ' SD ' ' A' ' 142' ' ' MET . 0.0 OUTLIER -132.4 170.69 14.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 2.0 108.308 167.75 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.556 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 2.6 tp-100 -174.55 -116.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 6.93 110.245 172.453 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 137.16 -145.97 17.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.498 1.124 . . . . 2.22 110.958 -174.401 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 70.88 39.18 64.94 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 111.039 -0.825 . . . . 2.61 111.039 174.568 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 10.4 t0 -85.48 90.03 7.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 0.742 . . . . 6.11 109.325 -178.684 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 15.4 m-85 -92.13 -49.8 6.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 4.97 110.998 164.738 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.401 ' O ' ' N ' ' A' ' 70' ' ' HIS . 44.8 p 48.12 26.91 1.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 7.27 110.428 172.282 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 41.79 28.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 1.159 . . . . 6.98 110.292 178.449 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.401 ' N ' ' O ' ' A' ' 68' ' ' THR . 21.9 m80 39.77 58.81 2.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 6.34 109.618 -175.645 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.486 ' CG ' ' N ' ' A' ' 72' ' ' GLY . 2.9 p30 -145.13 -43.11 0.23 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 7.24 109.312 175.382 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . 0.486 ' N ' ' CG ' ' A' ' 71' ' ' ASN . . . 160.58 -48.76 0.38 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.445 1.09 . . . . 4.31 111.013 175.636 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 22.7 m -100.55 -78.66 0.51 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 0.788 . . . . 3.86 110.437 -173.292 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 47.36 -122.32 7.25 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.435 1.084 . . . . 3.56 110.941 172.885 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 84.59 65.88 1.49 Allowed Glycine 0 CA--C 1.529 0.915 0 N-CA-C 111.003 -0.839 . . . . 2.58 111.003 -171.49 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 18.8 ptpt -61.74 164.11 6.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.451 0.736 . . . . 8.74 109.319 -164.446 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 27.3 t -162.69 168.18 21.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 2.53 110.036 179.399 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 11.4 pt -79.49 -12.76 13.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.106 . . . . 1.83 109.264 -175.552 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 11.8 m-85 -104.19 15.65 27.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 2.3 110.949 -176.247 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 95.01 52.37 1.78 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 2.45 111.012 175.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 81.89 -48.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 0.792 . . . . 4.06 110.321 173.267 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.1 mttm -131.97 169.08 16.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 5.78 109.275 -177.641 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 39.7 p90 -163.53 171.77 15.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 3.55 111.002 176.794 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -61.21 169.69 2.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.565 1.165 . . . . 4.38 110.319 -171.623 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -89.54 -157.29 0.45 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 2.81 109.303 176.741 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.466 ' OE2' HG21 ' A' ' 32' ' ' THR . 1.0 OUTLIER -138.76 -93.37 0.19 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 5.85 110.309 -177.924 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 12.3 p30 -158.3 179.93 8.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 2.95 109.331 -174.66 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 54.5 m-85 -126.07 39.07 4.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 2.68 111.035 178.119 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 61.3 mt -73.94 -23.62 19.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 1.18 109.285 179.549 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.422 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.1 mm? -87.38 169.28 12.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 2.79 109.302 -177.488 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 42.7 mtpt -140.68 177.94 7.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 3.11 109.302 -178.592 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 15.7 m80 -106.9 94.79 5.3 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.407 1.067 . . . . 2.39 109.56 176.344 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.6 p -69.05 -28.53 66.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.468 1.105 . . . . 0.94 110.425 -178.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 151.49 -134.89 4.83 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.519 1.137 . . . . 0.67 111.005 178.668 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 147.82 34.13 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.517 1.798 . . . . 0.65 111.029 -178.597 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.57 34.82 12.81 Favored Glycine 0 CA--C 1.532 1.094 0 O-C-N 124.595 1.184 . . . . 0.81 110.989 177.522 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 9.5 mm -124.19 134.1 67.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.612 0.831 . . . . 1.12 109.255 -179.243 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 2.6 tt -96.01 99.42 11.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 2.07 109.232 -175.289 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 21.2 p -93.23 176.82 6.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 2.27 109.991 179.393 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 59.7 mtp -114.94 177.55 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.584 1.177 . . . . 2.7 111.017 -176.081 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -142.24 141.01 32.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 1.64 109.308 176.562 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -162.21 155.93 21.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.091 . . . . 2.96 109.258 -174.423 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -115.0 30.4 7.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.153 . . . . 1.24 109.341 179.709 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 138.93 -171.07 23.77 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.508 1.13 . . . . 1.16 111.047 -175.295 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 125.17 9.12 Favored 'Trans proline' 0 C--N 1.359 1.1 0 O-C-N 124.563 1.822 . . . . 1.8 111.034 -178.911 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 30.0 t-20 64.8 45.42 3.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 5.25 109.279 176.55 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 23.6 p -119.98 -4.94 10.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 2.72 110.437 171.777 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.04 131.75 44.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 4.34 109.267 -175.313 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -116.85 -147.37 8.65 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.496 1.123 . . . . 3.18 111.046 174.633 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 45.7 m -79.05 -9.41 59.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 0.756 . . . . 3.22 110.015 179.654 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 6.3 pt20 -69.0 107.15 3.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 4.13 110.283 175.757 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -101.07 -150.11 0.39 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 4.84 111.013 175.83 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.597 ' CE2' ' SD ' ' A' ' 61' ' ' MET . 0.0 OUTLIER -178.4 117.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 4.94 111.035 171.131 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 11.0 mt -82.8 113.43 22.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.96 109.345 -179.316 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 90.3 m -77.46 129.25 35.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 1.53 108.283 175.721 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.9 m -114.62 27.54 9.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 1.21 110.379 179.138 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -168.81 -179.52 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.57 109.278 179.742 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 3.0 ttmt -78.03 115.58 17.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 4.09 109.326 179.83 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 73.9 p -118.52 82.75 1.9 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.588 1.18 . . . . 1.03 110.402 176.456 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -74.33 -18.74 60.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.542 1.151 . . . . 3.83 110.28 -173.625 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 13.3 p90 -87.95 -4.03 58.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.84 108.016 -174.13 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 72.6 mt -112.84 1.42 15.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 1.35 109.279 175.884 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 21.5 t70 -70.72 127.29 32.15 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.563 1.164 . . . . 2.61 109.343 -173.728 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 53.36 29.54 38.45 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.534 1.147 . . . . 2.99 110.998 -179.521 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.17 -53.2 1.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 0.792 . . . . 7.6 109.307 -176.026 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.601 ' CE1' ' HN3' ' B' ' 204' ' ' MVA . 0.1 OUTLIER -105.16 18.55 22.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 2.7 109.671 -173.2 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 40.8 t 66.06 154.48 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.489 1.118 . . . . 2.29 109.29 174.117 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 69.8 t -135.48 102.24 3.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.404 1.065 . . . . 1.09 109.312 173.137 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.799 ' CG ' ' O ' ' A' ' 129' ' ' PHE . 1.5 t80 -110.01 57.6 0.61 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.571 1.17 . . . . 4.04 111.006 -178.344 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 141.14 179.77 18.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.397 1.06 . . . . 1.11 110.976 163.743 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.79 163.11 37.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 0.741 . . . . 3.2 109.254 176.253 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 21.3 t -94.0 122.14 45.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.581 1.176 . . . . 0.94 109.291 177.191 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.36 -27.93 13.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 3.64 109.285 -178.812 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 16.0 mt-10 -154.08 145.87 23.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 3.22 110.311 -176.522 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 98.42 15.05 36.22 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.485 1.115 . . . . 0.69 110.978 176.628 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.4 -36.82 76.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 0.756 . . . . 1.49 111.027 178.031 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -73.06 -26.55 61.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.572 1.17 . . . . 3.05 109.247 -178.182 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 46.2 mm -73.84 -39.45 52.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.98 109.322 176.471 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 39.3 t -65.07 -42.19 93.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.84 109.311 177.775 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -63.88 -41.56 97.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.441 1.088 . . . . 3.37 110.349 179.073 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -61.16 -45.01 96.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.9 109.312 177.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . 0.824 ' SD ' ' SG ' ' A' ' 62' ' ' CYS . 14.5 ttm -55.91 -48.02 76.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 1.71 111.061 177.649 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 -58.75 -36.56 74.55 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 2.57 110.282 179.67 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 65.7 ttt-85 -61.02 -27.61 68.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 6.29 110.325 -176.393 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -97.18 18.13 15.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 3.34 110.954 -177.214 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.35 -156.52 21.44 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.56 1.162 . . . . 1.56 110.936 178.295 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 2.8 t -158.19 168.92 25.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 0.752 . . . . 3.06 109.981 -178.721 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 19.6 ptp180 -88.28 -10.02 50.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 7.74 110.242 -172.496 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 10.2 p30 -67.77 -25.7 65.75 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.464 1.102 . . . . 3.19 109.285 -176.916 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 138.65 -44.33 1.11 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.521 1.138 . . . . 3.53 111.052 176.922 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 22.0 tttt -126.72 149.99 49.29 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.529 0.782 . . . . 5.39 109.192 -174.738 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . 0.469 ' OG1' ' N ' ' A' ' 153' ' ' SER . 5.3 t -70.51 -174.76 0.91 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 2.9 110.363 178.821 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . 0.469 ' N ' ' OG1' ' A' ' 152' ' ' THR . 99.0 p -129.55 35.36 4.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 3.47 110.009 -176.902 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 20.0 mmtm -126.92 -149.02 0.4 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 4.95 109.26 -178.632 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -139.88 69.04 1.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 4.84 109.312 178.097 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . 0.436 HG22 ' CE1' ' A' ' 53' ' ' PHE . 27.3 mt -83.75 123.38 38.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.592 1.182 . . . . 1.33 109.34 -176.635 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 66.8 p -137.54 163.95 29.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 1.64 110.428 179.322 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 76.2 mt -87.13 130.14 37.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 1.44 109.325 175.681 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -85.74 -50.56 7.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.05 109.243 -175.734 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 3.5 p30 -167.5 170.82 10.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.562 1.164 . . . . 3.25 109.301 -175.065 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 7.4 p -162.5 162.75 27.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 2.14 108.252 178.423 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -143.67 -129.18 2.24 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.544 1.153 . . . . 1.69 110.965 -179.782 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -165.68 142.12 5.32 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.644 0.849 . . . . 2.65 110.31 -179.467 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 12.4 mt -126.24 64.93 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 2.1 109.305 177.841 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 2.8 pm0 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 5.2 110.242 -179.857 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.855 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.426 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.431 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.435 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.437 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.672 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.368 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.425 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.681 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 65.5 t -69.99 138.24 22.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 1.58 109.339 -174.178 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.429 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 1.81 109.259 179.687 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.8 mpp? . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.447 0.165 . . . . 10.11 110.946 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 27.4 m -136.33 158.65 38.24 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.499 1.124 . . . . 6.08 109.318 -179.666 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 58.0 m-80 -75.51 148.24 82.82 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 2.65 109.405 179.811 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 168.48 24.75 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.457 1.767 . . . . 1.44 110.976 178.527 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -142.01 146.77 35.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 1.99 110.348 177.201 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.4 m -120.82 168.44 13.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 1.33 109.3 179.698 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 14.5 p90 -150.01 152.46 34.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 2.42 110.998 -176.507 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 49.4 p90 -160.99 155.61 23.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 3.81 111.011 171.463 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -109.34 145.31 36.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.087 . . . . 2.55 109.301 -174.412 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.569 HD12 ' N ' ' A' ' 10' ' ' ILE . 4.1 mp -103.16 130.73 52.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 1.31 109.317 176.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -108.01 102.18 11.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 1.26 109.303 175.43 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.503 ' CG2' HD23 ' A' ' 17' ' ' LEU . 74.6 t -85.15 96.52 4.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.088 . . . . 1.07 109.307 -179.109 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 43.02 86.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 2.56 109.275 -179.341 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 52.31 32.91 38.04 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.489 1.118 . . . . 1.35 110.923 171.865 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -149.18 115.24 3.66 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.447 0.733 . . . . 2.93 110.264 176.832 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 109.92 3.02 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.561 1.822 . . . . 0.96 110.986 179.86 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.503 HD23 ' CG2' ' A' ' 12' ' ' VAL . 0.2 OUTLIER -67.26 -43.15 82.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 1.8 109.338 -177.628 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 141.87 -179.52 19.79 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.506 1.128 . . . . 0.82 110.994 176.908 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.8 tmm_? -83.23 138.66 33.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 0.775 . . . . 8.29 110.314 -174.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.436 HG12 ' CE1' ' A' ' 22' ' ' PHE . 3.7 t -125.12 133.09 70.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.412 1.07 . . . . 2.22 109.3 173.414 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -116.61 146.31 42.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 1.49 109.967 -174.093 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.436 ' CE1' HG12 ' A' ' 20' ' ' VAL . 77.1 m-85 -140.52 133.53 29.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 1.84 111.005 178.442 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.3 pt-20 -99.58 142.76 30.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 2.17 110.275 178.533 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.4 ' N ' HD22 ' A' ' 24' ' ' LEU . 3.4 mm? -114.0 117.84 32.45 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.463 1.102 . . . . 2.06 109.287 -177.041 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 12.9 m-85 -77.55 73.09 4.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 2.49 110.957 179.637 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.36 -23.48 66.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 1.0 109.252 177.911 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -54.39 -43.24 71.25 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 2.6 109.311 177.622 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.64 -34.61 17.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.102 . . . . 3.62 109.287 -172.719 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.6 m -138.18 78.12 34.8 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.36 109.351 -176.626 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 60.1 5.31 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.489 1.783 . . . . 3.57 110.986 178.057 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 35.8 tttt -167.92 -48.67 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.13 . . . . 4.1 109.298 -178.839 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 95.5 m -72.46 -29.3 63.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 1.18 110.381 -179.718 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.87 -37.41 82.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 1.02 109.292 179.15 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . 0.4 ' OE2' ' NZ ' ' A' ' 44' ' ' LYS . 33.7 tp10 -53.54 -45.15 69.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 3.52 110.303 -178.079 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 24.6 t-20 -51.49 -59.24 4.47 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.42 1.075 . . . . 3.74 109.288 -174.535 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 30.9 t80 -72.67 -41.96 64.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.427 1.079 . . . . 3.69 111.045 -172.063 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 9.0 tmm_? -63.25 -31.81 73.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.456 1.098 . . . . 4.7 110.329 -179.345 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.12 -43.83 61.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 1.11 109.306 179.358 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 24.5 mt -63.74 -36.21 83.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 1.31 109.309 -178.086 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 19.4 m -72.86 -34.95 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 2.47 109.957 -179.758 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 m -66.15 -49.04 68.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 3.52 110.386 179.924 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 95.0 -46.01 2.08 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.536 1.147 . . . . 2.43 111.037 176.915 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 49.6 mt-10 -77.82 53.18 1.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 0.787 . . . . 7.14 110.326 178.425 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.4 ' NZ ' ' OE2' ' A' ' 34' ' ' GLU . 0.0 OUTLIER -167.87 34.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 4.97 109.293 179.615 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . 0.631 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . 96.01 54.15 1.42 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.487 1.117 . . . . 4.61 111.035 -173.543 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.631 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 40.2 p90 49.32 -169.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.407 0.71 . . . . 2.76 110.98 168.7 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.427 ' O ' ' C ' ' A' ' 48' ' ' TYR . . . 140.58 139.75 3.77 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.523 1.139 . . . . 3.07 110.936 175.537 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.427 ' C ' ' O ' ' A' ' 47' ' ' GLY . 76.6 m-85 35.07 60.26 0.68 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 0.79 . . . . 6.77 111.015 179.908 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 10.2 mmtt -143.61 104.06 4.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 2.58 109.277 175.371 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 83.02 8.28 85.94 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.499 1.125 . . . . 2.49 111.006 -175.239 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 60.4 p -80.04 170.11 16.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 0.745 . . . . 4.67 110.016 -178.861 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 12.4 t -144.82 146.93 32.32 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 3.71 108.302 -178.079 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 59.3 m-85 -76.45 142.0 41.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.568 1.167 . . . . 7.72 111.011 -179.75 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 21.5 m170 -77.2 -62.79 1.54 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 3.06 109.6 -173.109 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.14 144.51 50.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 4.63 110.267 -177.589 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 11.0 mt -133.79 111.4 15.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.01 109.282 178.032 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 96.2 mt -128.26 128.39 23.68 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.36 109.301 176.495 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 111.14 3.26 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.51 1.794 . . . . 1.56 110.986 -177.316 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 98.17 37.39 4.37 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.497 1.123 . . . . 1.06 110.949 175.875 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.475 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.8 t80 -152.3 -67.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 0.752 . . . . 2.15 111.015 175.63 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.475 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -165.6 171.3 13.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.591 1.182 . . . . 1.8 111.004 -171.736 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 17.3 t -142.27 92.71 2.45 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.523 1.139 . . . . 2.75 108.32 173.588 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 29.1 tt0 -89.92 139.05 30.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 6.15 110.303 -171.364 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -164.11 152.21 21.91 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.533 1.146 . . . . 2.81 110.948 177.727 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 149.02 64.33 0.01 OUTLIER Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.049 -0.82 . . . . 2.89 111.049 178.055 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 14.6 p30 -115.29 162.24 17.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 0.777 . . . . 5.69 109.329 179.162 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 72.4 m-85 -157.41 -49.41 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 4.94 110.979 -177.137 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 22.0 p -107.72 -70.27 0.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 4.21 110.386 -177.584 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.418 ' O ' ' N ' ' A' ' 71' ' ' ASN . 39.1 mmt180 -82.26 69.79 9.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 7.22 110.294 -178.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 89.4 m-70 -62.12 80.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 4.01 109.627 176.217 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.418 ' N ' ' O ' ' A' ' 69' ' ' ARG . 38.8 p30 -161.19 35.14 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 5.15 109.35 176.744 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 83.75 -59.11 4.99 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.495 1.122 . . . . 5.05 110.971 -179.662 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 18.5 p -86.83 64.5 8.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 0.796 . . . . 4.93 110.376 -177.724 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -146.35 155.31 26.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.451 1.094 . . . . 4.2 111.045 179.711 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 156.89 159.39 9.44 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.949 -0.861 . . . . 2.56 110.949 179.184 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -153.8 148.82 26.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 0.763 . . . . 4.93 109.276 177.448 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 9.6 p -118.49 159.32 23.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 2.47 109.991 -174.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 14.6 pt -59.98 -28.71 41.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.417 0 O-C-N 124.482 1.114 . . . . 1.74 109.323 -178.49 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 62.8 m-85 -79.31 -7.01 58.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 3.6 110.973 -172.055 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.402 ' O ' ' HB2' ' A' ' 81' ' ' GLU . . . 119.06 68.27 0.31 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.372 1.045 . . . . 2.81 111.034 174.068 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . 0.402 ' HB2' ' O ' ' A' ' 80' ' ' GLY . 33.8 mm-40 79.82 -45.93 0.32 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.499 0.764 . . . . 6.1 110.293 169.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? -128.6 170.85 12.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 1.068 . . . . 4.06 109.287 177.417 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 41.1 t80 -150.6 153.12 35.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 2.69 110.947 -176.379 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -85.57 155.76 21.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 5.44 110.286 -171.832 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -86.07 131.88 34.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 3.4 109.316 171.62 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -77.13 -58.67 3.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 3.88 110.313 -176.396 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 14.7 p30 -173.77 -179.48 1.78 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 2.29 109.343 -179.358 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 65.6 m-85 -126.07 43.84 2.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 2.03 110.971 176.274 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 70.6 mt -68.42 -23.5 28.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.96 109.3 176.771 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.43 HD22 ' N ' ' A' ' 90' ' ' LEU . 1.6 mm? -83.75 175.96 9.29 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.547 1.154 . . . . 2.93 109.332 179.911 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 33.6 mtmm -139.59 179.84 6.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 4.48 109.304 178.216 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . 0.435 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 11.0 m-70 -112.33 87.64 2.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 2.32 109.601 177.149 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 3.0 p -64.22 -36.3 83.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.7 110.401 -175.79 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 160.69 -132.61 2.96 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.422 1.076 . . . . 0.63 111.012 -179.287 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 147.44 34.13 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.55 1.816 . . . . 0.71 111.015 -179.537 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.87 32.47 17.97 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.478 1.111 . . . . 0.87 110.98 176.466 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.0 mm -121.25 111.02 29.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.466 0.745 . . . . 1.04 109.298 -179.882 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.4 tt -80.24 120.92 24.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.453 1.096 . . . . 2.14 109.293 178.754 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 1.3 p -129.33 175.22 8.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.407 1.067 . . . . 1.85 110.063 178.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 47.0 mtp -101.76 169.97 8.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 1.9 111.004 177.234 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -134.42 136.81 43.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 1.93 109.3 175.1 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 19.4 p30 -143.08 164.99 28.62 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 3.33 109.234 -175.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -127.3 21.27 6.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 1.6 109.285 -178.053 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 160.46 -156.29 27.56 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.543 1.152 . . . . 1.66 110.991 -176.35 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . 0.435 ' O ' ' C ' ' A' ' 106' ' ' ASN . 18.0 Cg_endo -75.03 117.26 4.84 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.473 1.776 . . . . 3.35 110.947 -179.524 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.435 ' C ' ' O ' ' A' ' 105' ' ' PRO . 1.9 p-10 40.46 63.69 1.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 4.49 109.298 173.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 18.1 p -111.36 -18.57 12.87 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.151 . . . . 2.95 110.372 174.922 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.82 100.46 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 3.36 109.353 -171.314 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -94.3 74.08 1.07 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.514 1.133 . . . . 3.77 110.973 178.455 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 53.7 p 53.7 29.82 10.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 0.774 . . . . 2.75 109.996 -179.455 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -99.28 98.24 9.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 4.92 110.269 173.297 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 38.2 m-85 -95.06 -176.93 3.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 5.42 111.004 -170.76 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.539 ' CD1' ' C ' ' A' ' 113' ' ' PHE . 0.1 OUTLIER -166.27 105.86 0.66 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 5.72 110.969 -175.592 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 18.9 mt -87.66 126.91 41.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.413 1.07 . . . . 1.57 109.29 -176.588 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 36.0 m -82.76 118.92 23.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 1.81 108.262 177.08 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 3.6 m -111.04 23.16 14.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 1.57 110.443 176.773 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -171.13 178.68 3.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.63 109.297 178.7 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 55.8 tttp -59.07 119.04 6.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.426 1.079 . . . . 3.21 109.301 178.069 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -131.25 64.73 1.58 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 1.07 110.383 -179.532 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 42.9 tt0 -79.93 -22.47 42.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.082 . . . . 4.01 110.304 -171.865 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 30.2 p90 -87.22 -8.48 56.81 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.992 -1.114 . . . . 0.92 107.992 -174.255 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.3 mt -105.12 -7.63 18.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.46 1.1 . . . . 0.91 109.33 179.079 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . 0.435 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 39.8 t0 -70.26 126.57 30.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 2.39 109.245 -177.804 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 96.28 -12.65 66.52 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.43 1.081 . . . . 2.37 110.99 176.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.94 -2.93 28.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 0.725 . . . . 5.41 109.25 -178.105 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 23.3 m170 -146.6 155.92 42.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 3.02 109.578 -176.324 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 93.1 t -92.69 124.4 45.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 1.3 109.36 -175.069 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . 0.421 ' O ' HD23 ' A' ' 90' ' ' LEU . 55.3 t -105.43 129.64 57.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.439 1.087 . . . . 0.83 109.319 173.881 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 11.8 p90 -156.43 26.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 3.54 110.973 -178.607 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -158.83 135.53 4.27 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.456 1.098 . . . . 0.91 111.0 -177.072 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -117.48 151.7 36.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 0.769 . . . . 5.81 109.304 175.798 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 15.7 t -97.3 95.77 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 1.07 109.334 176.732 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 2.9 tppt? -70.37 -53.04 18.23 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 5.39 109.304 -177.192 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 18.2 tt0 -143.24 138.21 29.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 3.54 110.324 -175.505 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 117.24 4.39 16.07 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.522 1.139 . . . . 0.77 110.981 179.351 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 1.2 mtp -53.4 -34.72 58.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.756 . . . . 1.58 111.01 177.282 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 8.5 p30 -70.35 -26.3 63.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 3.34 109.317 -176.018 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.6 mm -73.75 -38.87 51.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.12 109.243 176.908 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 76.9 t -66.93 -37.57 79.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.409 1.068 . . . . 0.82 109.358 177.631 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -67.36 -33.21 74.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 3.16 110.302 -179.382 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -66.72 -59.5 3.52 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.85 109.28 -177.849 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 24.3 ptm -64.05 -21.67 66.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 1.94 110.973 -177.135 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -58.76 -42.1 88.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 2.52 110.308 177.468 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 3.3 ptt-85 -98.3 25.64 6.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 5.69 110.329 -174.363 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -103.8 -15.48 15.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.561 1.163 . . . . 3.82 111.033 172.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -93.49 -102.88 1.63 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.12 . . . . 2.21 111.017 178.911 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 149' ' ' ASN . 1.4 m 67.62 178.55 0.23 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 0.788 . . . . 4.37 110.052 176.672 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 6.1 tpp180 63.57 -78.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 9.41 110.325 177.285 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 147' ' ' SER . 3.1 p30 -96.3 -17.39 20.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 3.45 109.349 -176.161 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 71.89 26.76 71.94 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.583 1.177 . . . . 2.68 110.987 177.239 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . 0.401 ' C ' HG23 ' A' ' 152' ' ' THR . 33.0 ttmt -143.03 63.43 1.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 0.757 . . . . 5.08 109.352 -178.765 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . 0.401 HG23 ' C ' ' A' ' 151' ' ' LYS . 0.9 OUTLIER 48.79 -173.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.14 . . . . 3.11 110.417 -176.461 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 90.6 p -150.11 19.93 0.87 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 3.2 110.013 173.935 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 77.9 mttt -153.86 -101.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 4.15 109.259 -176.083 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 26.8 ttpp -166.79 100.46 0.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 5.04 109.269 -175.348 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 11.0 mm -94.37 128.36 45.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 1.85 109.258 -179.323 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 49.0 p -141.05 137.38 32.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.57 1.169 . . . . 1.5 110.414 -177.664 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 3.4 mm -74.49 126.45 35.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.172 . . . . 2.12 109.278 171.142 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -74.66 -60.73 2.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.595 1.185 . . . . 1.01 109.378 -178.941 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -161.79 160.11 27.87 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.541 1.151 . . . . 3.24 109.327 -175.089 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 57.2 m -134.11 163.86 28.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 1.71 108.288 -179.665 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -178.92 179.4 48.87 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.487 1.117 . . . . 1.38 111.011 176.504 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.6 tt0 -120.49 139.42 52.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 0.783 . . . . 2.97 110.243 -179.068 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 39.6 mt -90.01 79.82 6.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 2.02 109.257 177.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 36.5 tt0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 5.95 110.334 -179.478 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.832 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.422 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.43 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.394 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.417 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.667 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.382 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.414 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.688 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 40.7 t -75.91 137.39 22.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 1.92 109.261 -174.422 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 1.98 109.283 179.24 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 15.4 tpt . . . . . 0 N--CA 1.454 -0.273 0 CA-C-O 120.47 0.176 . . . . 9.26 110.995 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 99.5 t -79.29 91.67 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.53 1.144 . . . . 5.67 109.329 -178.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 89.8 m-20 -127.2 94.2 39.47 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 2.47 109.339 178.596 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 162.43 37.19 Favored 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.638 1.862 . . . . 1.33 111.031 -179.747 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 99.5 m -130.07 139.03 51.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 1.19 110.436 -178.749 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.5 m -121.57 159.59 23.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 1.26 109.242 178.132 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 46.0 p90 -130.86 143.03 50.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.113 . . . . 2.84 110.95 -177.892 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 19.3 m-85 -131.93 135.91 46.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 3.32 110.994 -179.238 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -99.66 140.92 33.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 2.29 109.293 179.262 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 13.5 mm -120.88 130.73 74.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 1.42 109.342 179.198 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.65 121.42 36.39 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.577 1.173 . . . . 1.09 109.322 179.082 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 48.7 t -106.53 100.2 10.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 1.49 109.291 178.857 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER 51.82 85.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 3.98 109.256 -178.023 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.15 40.67 3.5 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.512 1.132 . . . . 1.68 110.963 174.259 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -150.51 107.39 3.12 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.502 0.766 . . . . 3.38 110.304 177.761 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 113.84 3.89 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.488 1.783 . . . . 1.08 111.019 179.154 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -69.57 -42.41 74.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.599 1.187 . . . . 2.01 109.357 -178.795 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 152.25 -174.6 31.17 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.541 1.151 . . . . 1.0 110.952 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 9.2 tpp180 -102.41 142.24 33.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 4.72 110.296 -175.922 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.451 HG12 ' CE1' ' A' ' 22' ' ' PHE . 18.8 t -122.21 131.18 73.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 2.01 109.27 -178.755 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 12.8 m -108.58 135.88 49.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 1.64 110.006 -174.871 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.451 ' CE1' HG12 ' A' ' 20' ' ' VAL . 17.0 m-85 -125.43 121.08 32.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 1.83 110.98 174.789 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -79.48 144.78 33.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 2.89 110.304 174.533 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 31.8 mt -122.14 130.39 53.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 2.0 109.339 -176.16 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 64.0 m-85 -90.56 64.84 5.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 2.48 111.046 178.758 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.34 -16.3 63.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 1.01 109.366 -172.687 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 21.8 t70 -47.6 -54.69 11.13 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 2.66 109.286 -177.206 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -109.13 -4.13 16.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.416 1.072 . . . . 6.9 109.264 -168.086 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -142.26 78.39 16.86 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 1.15 109.288 171.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -39.94 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.494 1.786 . . . . 2.45 110.996 -179.786 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 16.0 ptpt -64.39 -35.66 81.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 4.37 109.281 -175.883 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 6.2 m -71.5 -46.82 58.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 1.23 110.386 -179.82 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.36 -38.25 90.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.93 109.31 -176.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 39.4 tt0 -66.65 -53.32 35.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 3.54 110.237 -177.684 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.0 m-80 -54.85 -39.1 68.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.437 1.086 . . . . 3.92 109.304 -177.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 44.3 t80 -77.25 -34.11 55.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 3.16 111.018 -179.845 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.62 -41.44 85.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 5.65 110.325 179.129 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.43 -39.7 88.4 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.447 1.092 . . . . 1.65 109.297 177.321 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 96.6 mt -76.0 -14.43 60.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 2.32 109.309 -175.732 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 50.7 m -91.95 -50.37 5.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.401 1.063 . . . . 3.07 109.949 -177.846 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 11.4 t -78.14 -30.6 49.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 3.18 110.45 -175.455 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 83.97 -57.32 5.05 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.539 1.149 . . . . 2.49 110.991 175.094 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 9.4 tp10 -68.54 78.97 0.28 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 0.784 . . . . 7.38 110.292 -177.049 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.4 tptt 165.89 -44.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 4.24 109.299 -169.565 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . 0.657 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -166.42 36.13 0.24 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.541 1.151 . . . . 5.17 110.947 -177.386 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.657 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 30.0 p90 46.44 -169.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 0.782 . . . . 2.57 111.008 174.035 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 138.56 -103.11 0.39 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.464 1.103 . . . . 3.13 111.026 171.229 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 34.0 p90 -49.87 -33.46 17.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 10.43 111.002 -165.684 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 16.2 tppt? -69.79 87.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 3.06 109.286 -175.791 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 110.23 38.79 1.6 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.491 1.12 . . . . 3.46 110.968 176.106 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . 0.433 ' O ' ' SG ' ' A' ' 52' ' ' CYS . 70.7 m -79.84 -42.42 24.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 0.777 . . . . 5.32 109.965 177.11 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . 0.433 ' SG ' ' O ' ' A' ' 51' ' ' SER . 0.5 OUTLIER 65.81 179.35 0.2 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.511 1.132 . . . . 4.35 108.351 177.749 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 35.1 p90 -77.12 -178.52 5.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 9.15 110.933 -174.164 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -149.16 -69.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 3.82 109.567 179.56 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . 0.405 ' NH2' ' HN1' ' B' ' 205' ' ' BMT . 2.4 ptt180 178.32 90.88 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.501 1.126 . . . . 4.26 110.278 175.623 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 78.2 mt -74.51 133.28 31.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.502 1.126 . . . . 1.25 109.242 -174.076 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 77.7 mt -120.34 124.76 27.55 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.542 1.152 . . . . 0.91 109.378 175.426 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 136.68 20.73 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.486 1.782 . . . . 0.88 110.985 178.604 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.73 35.28 55.2 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.437 1.086 . . . . 0.73 110.961 177.221 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.435 ' CD2' ' HG3' ' A' ' 61' ' ' MET . 6.8 t80 -155.73 -66.21 0.12 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 0.782 . . . . 1.93 111.043 175.755 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.435 ' HG3' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -177.76 160.14 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 1.67 111.0 -178.108 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 78.6 m -100.48 156.73 17.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.603 1.189 . . . . 1.95 108.291 173.185 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.458 ' HG3' ' CD1' ' A' ' 113' ' ' PHE . 24.7 tt0 -141.25 129.63 22.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 6.47 110.309 -173.074 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -110.59 161.07 12.99 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 3.47 111.006 177.138 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -87.9 -155.62 29.17 Favored Glycine 0 CA--C 1.53 0.995 0 N-CA-C 110.994 -0.842 . . . . 4.08 110.994 -174.241 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -120.7 -168.2 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 0.77 . . . . 5.67 109.219 -177.146 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -147.42 46.54 1.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 5.01 110.971 -171.696 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 1.4 t -170.78 -47.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 4.39 110.421 176.054 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -133.47 -46.08 0.82 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 7.1 110.287 -172.674 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 7.0 p-80 40.09 -121.73 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 5.74 109.569 -174.802 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 4.9 t-20 49.12 31.11 3.28 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.447 1.092 . . . . 5.7 109.25 -163.07 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 60.93 31.37 76.0 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 4.51 111.005 -178.229 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 21.4 m -139.74 -48.59 0.47 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.46 0.741 . . . . 4.41 110.427 -177.265 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -52.34 171.65 0.41 Allowed Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.472 1.107 . . . . 3.29 110.996 -175.271 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 144.49 138.76 3.37 Favored Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.004 -0.838 . . . . 3.16 111.004 177.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 5.5 pttp -156.6 167.77 29.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 0.775 . . . . 6.27 109.237 178.906 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.3 t -138.29 -178.07 5.12 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.509 1.131 . . . . 2.33 109.986 -171.298 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 5.3 pt -86.5 -29.33 5.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 1.78 109.276 -177.159 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -82.85 -8.09 59.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.381 1.051 . . . . 4.63 111.009 -170.833 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 121.03 55.35 0.23 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.471 1.107 . . . . 4.03 111.049 177.53 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 85.5 -24.41 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.756 . . . . 5.76 110.263 167.54 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.0 pttp -167.24 175.88 7.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 5.45 109.268 172.308 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 44.2 p90 -156.35 178.85 9.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 2.42 111.033 171.723 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -69.58 170.81 9.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.427 1.079 . . . . 3.61 110.208 -169.847 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . 0.436 ' O ' ' CB ' ' A' ' 86' ' ' GLU . 48.5 m-20 -90.84 -30.17 17.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 3.72 109.339 176.016 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.436 ' CB ' ' O ' ' A' ' 85' ' ' ASP . 1.1 tp10 80.21 -64.21 0.2 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 4.25 110.326 -177.805 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 178.11 158.21 0.45 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 2.73 109.275 178.847 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 91.6 m-85 -110.95 48.01 0.95 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 2.96 110.979 178.28 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 19.2 mt -56.73 -43.27 79.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.17 . . . . 1.07 109.349 -179.774 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.2 mp -83.4 143.61 30.18 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 2.9 109.325 178.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.9 mtmt -117.22 -169.97 1.76 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 3.28 109.348 -177.301 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 14.2 m80 -101.14 89.97 3.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 2.5 109.584 175.039 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 7.1 p -71.31 -28.35 64.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.91 110.389 -174.376 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 166.57 -151.21 19.19 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.482 1.114 . . . . 0.54 111.04 -178.827 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 138.4 23.24 Favored 'Trans proline' 0 C--N 1.359 1.103 0 O-C-N 124.548 1.815 . . . . 0.77 110.985 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 95.93 45.08 2.95 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.524 1.14 . . . . 0.76 111.005 178.394 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.4 mm -122.27 130.59 74.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 0.774 . . . . 0.89 109.295 -178.835 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.19 112.91 24.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.103 . . . . 3.08 109.3 178.325 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 59.9 p -138.91 153.62 48.27 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 1.9 109.938 -173.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 91.8 mtp -105.9 143.49 33.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 2.08 111.064 175.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . 0.621 ' HB1' ' O ' ' B' ' 204' ' ' MVA . . . -73.67 -83.51 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 2.59 109.337 -174.329 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 7.7 m-20 81.01 127.35 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 4.6 109.337 173.695 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -98.8 21.28 11.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 1.36 109.295 -170.225 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 172.37 179.7 43.39 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.513 1.133 . . . . 1.36 110.993 178.349 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 135.78 19.5 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.434 1.755 . . . . 1.74 110.966 178.491 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 88.4 m-20 50.65 36.82 14.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 4.31 109.307 -176.409 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 34.7 m -123.62 71.92 1.11 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 2.68 110.39 175.006 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -136.08 146.93 47.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.554 1.159 . . . . 3.86 109.309 -173.431 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . 129.66 73.69 0.14 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.516 1.135 . . . . 2.74 111.028 176.225 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 65.7 p -175.65 -86.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 0.752 . . . . 4.41 109.982 174.301 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 95.8 mt-30 -91.41 148.57 22.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 5.14 110.379 -175.329 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 5.8 p90 -141.8 142.11 33.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 3.85 111.009 -178.371 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.635 ' CD2' HG13 ' B' ' 204' ' ' MVA . 13.5 m-85 -137.76 120.0 15.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.15 . . . . 6.48 111.002 -167.514 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 2.9 mt -74.92 123.03 29.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 1.36 109.318 -177.467 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 19.5 t -86.37 121.97 29.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 1.67 108.308 -178.358 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 9.3 m -117.88 46.4 1.77 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 1.68 110.422 -179.088 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.93 169.9 3.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.548 1.155 . . . . 1.1 109.309 176.395 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 2.4 ttpm? -85.02 77.92 10.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 4.12 109.307 -179.051 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 72.4 p -88.57 88.33 7.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.148 . . . . 1.16 110.374 -178.573 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -82.33 -10.37 59.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 3.2 110.302 -174.312 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 15.2 p90 -90.14 -4.71 57.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 1.09 108.016 -177.23 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 83.1 mt -105.32 -2.16 24.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 1.06 109.292 175.242 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 53.1 t0 -69.07 122.23 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 2.5 109.328 -177.502 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 97.39 -16.79 60.11 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.518 1.136 . . . . 2.87 110.964 178.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 4.7 tmtt? -95.61 -48.64 5.72 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 0.755 . . . . 6.9 109.331 -178.747 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 2.3 m-70 -88.51 138.15 31.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.521 1.138 . . . . 2.89 109.595 -179.053 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 39.5 t -81.64 115.52 24.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.601 1.188 . . . . 1.62 109.294 -179.268 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 24.7 t -98.14 130.29 47.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.71 109.214 177.478 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 6.6 p90 -155.08 26.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 3.74 111.062 -176.104 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.47 -178.81 42.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.557 1.161 . . . . 1.09 111.012 -177.526 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -159.17 139.82 12.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.764 . . . . 3.17 109.287 -176.478 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 19.0 t -84.26 109.13 17.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 1.15 109.292 178.105 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 13.2 ptpt -93.91 -33.81 13.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 3.23 109.294 -176.813 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -149.07 140.47 23.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 3.68 110.298 -170.847 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 95.27 7.86 59.13 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.582 1.177 . . . . 0.94 110.973 168.494 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 3.0 ppp? -66.37 -17.93 65.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 2.65 111.014 -176.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -75.14 -25.13 58.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 3.46 109.278 -179.195 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.6 mp -72.63 -35.82 51.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 1.37 109.321 174.889 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 55.3 t -65.34 -40.18 87.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 1.08 109.304 175.427 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -68.05 -33.7 75.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 2.99 110.283 179.467 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.98 -50.68 73.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.92 109.353 -176.799 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -9.3 58.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 1.5 110.95 -172.547 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -88.1 -29.66 20.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.438 1.086 . . . . 2.5 110.264 179.061 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 65.8 mtt85 -65.16 -28.28 69.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.42 1.075 . . . . 6.3 110.249 179.873 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 39.7 m-85 -84.04 -2.97 57.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 3.01 110.949 -177.84 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -80.73 -158.4 18.78 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.516 1.135 . . . . 2.09 110.986 174.188 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 29.2 t -163.53 174.76 11.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 0.777 . . . . 3.61 109.987 -178.493 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 45.6 ptt85 -68.14 -28.11 67.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.145 . . . . 7.43 110.299 -173.269 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.9 p-10 -68.09 -15.32 63.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 4.06 109.271 179.706 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 86.58 36.89 9.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.508 1.13 . . . . 2.73 111.027 172.593 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 9.5 ttmm -163.93 130.33 3.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 0.714 . . . . 3.82 109.321 177.731 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 3.6 t -75.18 174.71 9.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.439 1.087 . . . . 3.9 110.422 176.729 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 40.3 m -111.56 19.55 18.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 4.34 110.027 -177.92 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 69.7 mttt -126.92 -145.3 0.31 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 5.09 109.31 179.904 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 9.8 ptpp? -131.6 134.15 45.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 6.38 109.276 -178.814 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 8.0 mm -118.67 122.47 69.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 1.43 109.34 179.128 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 38.9 p -136.16 142.72 44.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 1.53 110.327 -177.644 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 49.0 mt -89.09 111.84 23.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 1.57 109.288 174.738 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -63.74 -57.23 10.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.94 109.307 -175.029 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -166.33 162.34 17.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 3.67 109.29 -176.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 4.2 m -144.47 -179.51 6.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 2.46 108.297 176.548 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 171.7 -176.89 44.75 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.461 1.101 . . . . 1.39 110.999 175.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 57.5 tt0 -115.62 142.79 46.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 0.788 . . . . 3.37 110.363 -179.873 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 74.0 mt -84.9 70.51 10.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 1.59 109.295 178.018 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 15.3 pt-20 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 6.54 110.283 179.054 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.758 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.433 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.418 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.41 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.427 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.635 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.385 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.419 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.726 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 39.9 t -79.7 133.32 30.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 1.36 109.273 -172.355 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.416 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 1.48 109.27 178.752 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 24.8 ptt? . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.548 0.213 . . . . 11.79 110.983 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.433 HG23 ' N ' ' A' ' 3' ' ' ASN . 20.8 m -141.5 -49.59 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 4.89 109.282 -179.582 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . 0.433 ' N ' HG23 ' A' ' 2' ' ' VAL . 65.2 m-80 -152.17 76.82 6.99 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 2.45 109.339 177.505 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 152.65 40.72 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.791 . . . . 1.51 110.996 -175.076 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 29.5 m -114.78 151.38 33.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 1.19 110.42 -176.48 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 20.6 m -138.65 159.0 31.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 1.28 109.335 178.151 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 20.3 p90 -121.05 159.19 26.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.09 . . . . 2.47 110.997 179.131 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -155.76 118.35 4.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 3.73 111.018 -172.719 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -102.02 138.66 38.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.13 . . . . 4.1 109.28 -177.554 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 15.6 mm -116.63 148.67 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.144 . . . . 1.39 109.323 -179.836 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -143.04 125.5 15.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 1.18 109.315 178.172 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.456 HG23 HD23 ' A' ' 17' ' ' LEU . 39.4 t -108.86 103.0 14.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 1.25 109.285 178.48 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 50.83 82.75 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 2.78 109.249 -178.845 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 42.67 43.22 5.03 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.56 1.163 . . . . 1.72 111.04 175.294 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.6 tp10 -152.09 103.96 2.8 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.543 0.79 . . . . 3.0 110.284 177.918 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 113.06 3.7 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.401 1.737 . . . . 1.26 111.012 179.82 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.456 HD23 HG23 ' A' ' 12' ' ' VAL . 3.9 mm? -66.27 -42.05 89.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 2.08 109.334 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 160.37 -157.96 29.35 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.538 1.149 . . . . 1.0 111.018 179.767 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -117.22 145.58 43.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 0.764 . . . . 4.96 110.335 -174.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 6.7 t -124.32 150.02 28.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 2.01 109.309 176.01 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 54.6 m -135.31 143.66 46.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 1.76 110.007 179.175 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 69.9 m-85 -131.88 150.8 52.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.451 1.094 . . . . 2.21 111.011 -178.708 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.7 mt-10 -111.63 135.8 51.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 2.84 110.316 177.066 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -99.63 156.34 17.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 2.32 109.276 177.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 70.2 m-85 -111.63 64.54 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 1.92 110.977 178.023 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.17 -31.29 71.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.94 109.231 -176.461 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -60.85 -38.16 84.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.559 1.162 . . . . 2.6 109.333 -177.741 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.73 -35.82 13.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 3.84 109.336 -172.788 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -137.77 76.93 39.96 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.96 109.281 -174.602 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 52.49 3.09 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.572 1.827 . . . . 2.95 110.959 175.529 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 30.2 mtmt -149.34 -64.16 0.22 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.513 1.133 . . . . 5.59 109.276 -177.789 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 2.3 m -71.72 -27.47 63.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.595 1.184 . . . . 1.29 110.398 -177.291 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.85 -37.53 62.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.108 . . . . 0.88 109.302 -178.816 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -54.55 -48.25 72.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.412 1.07 . . . . 3.06 110.235 -175.204 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 6.0 t-20 -55.12 -46.24 75.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 3.53 109.374 -176.348 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -67.18 -44.69 79.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 3.4 110.985 -177.804 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 17.7 tpt180 -60.69 -36.48 78.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.086 . . . . 5.19 110.331 179.374 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -73.87 -54.47 7.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 1.24 109.335 -176.189 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 33.7 mt -66.91 -25.35 66.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 1.78 109.288 -174.309 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 2.9 t -56.04 -38.37 70.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 2.26 110.056 179.579 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 8.8 t -107.32 10.89 29.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 2.27 110.325 -178.159 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . 0.518 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . 84.88 -60.17 4.83 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.439 1.087 . . . . 2.96 110.934 -179.587 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 13.3 tt0 57.21 -80.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.55 0.794 . . . . 8.55 110.273 -178.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.518 ' N ' ' O ' ' A' ' 42' ' ' GLY . 19.1 ttmt -73.24 -9.32 58.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 5.38 109.274 -176.066 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 125.83 -38.82 2.16 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.547 1.154 . . . . 4.2 111.011 177.117 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 22.7 p90 -116.38 179.15 4.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 0.774 . . . . 2.88 111.002 -175.265 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 153.12 -106.24 0.29 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.53 1.144 . . . . 3.16 111.051 -178.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 38.5 p90 -73.05 -19.67 61.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.774 . . . . 10.83 110.972 -175.684 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -73.79 73.47 1.57 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.49 1.119 . . . . 2.75 109.243 -174.425 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 52' ' ' CYS . . . -150.93 64.11 0.39 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.544 1.152 . . . . 2.66 110.998 174.472 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 3.5 p -44.01 96.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.565 0.803 . . . . 6.16 109.95 -168.724 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . 0.448 ' N ' ' O ' ' A' ' 50' ' ' GLY . 0.1 OUTLIER 175.2 -173.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 4.32 108.31 176.576 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 18.3 p90 -153.29 162.56 41.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 7.29 110.971 -178.858 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 17.3 m170 -78.36 -71.98 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 3.35 109.604 176.807 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 7.2 ptt-85 -164.55 153.02 12.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 4.94 110.369 179.49 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 59.9 mt -129.71 132.91 65.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.428 1.08 . . . . 0.88 109.336 -176.814 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 71.6 mt -131.14 128.4 22.18 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.93 109.294 177.033 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.87 137.45 22.04 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.452 1.764 . . . . 1.01 111.049 178.06 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 74.59 39.54 40.92 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.36 1.037 . . . . 0.93 110.975 177.733 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.4 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 1.9 t80 -157.26 -68.78 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 0.781 . . . . 1.94 110.954 176.757 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.4 ' HG3' ' CG ' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -175.91 171.35 2.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 1.53 110.95 -175.756 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 66.7 m -131.63 165.51 23.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.128 . . . . 2.03 108.3 172.122 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -161.37 167.95 24.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 5.75 110.344 -178.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 174.91 137.34 2.46 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.556 1.16 . . . . 2.92 110.991 178.336 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 176.88 -166.42 37.16 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 111.011 -0.836 . . . . 2.63 111.011 -178.733 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 4.0 t70 64.82 172.76 0.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 0.739 . . . . 5.4 109.266 -178.121 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 20.6 p90 -162.87 34.52 0.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 4.93 110.974 -177.166 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -156.86 -47.77 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.533 1.146 . . . . 4.33 110.397 -179.232 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -139.53 52.88 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 8.95 110.29 178.686 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 1.9 p-80 -45.8 108.64 0.14 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 5.04 109.543 177.196 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 28.3 t-20 -174.95 -47.88 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 7.13 109.324 -179.867 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -166.19 -48.94 0.02 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.59 1.181 . . . . 5.19 110.98 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -154.92 94.31 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 0.739 . . . . 4.94 110.417 178.574 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -109.53 -69.53 0.63 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.511 1.132 . . . . 4.52 111.003 -174.94 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -83.05 -142.85 4.79 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.017 -0.833 . . . . 4.06 111.017 -173.109 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -130.21 168.02 17.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 0.762 . . . . 7.39 109.263 -178.24 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 47.9 t -101.16 -171.64 2.03 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.542 1.152 . . . . 2.13 109.966 -173.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -80.07 -34.96 15.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 2.67 109.339 -178.289 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 72.1 m-85 -84.58 -10.25 57.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.174 . . . . 3.31 111.006 -177.241 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 135.76 -46.62 1.02 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.438 1.086 . . . . 2.9 111.023 178.592 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . 0.404 ' OE1' ' NZ ' ' A' ' 82' ' ' LYS . 40.8 tt0 -165.71 -43.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.557 0.798 . . . . 3.59 110.278 -177.656 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.404 ' NZ ' ' OE1' ' A' ' 81' ' ' GLU . 5.3 ptpp? -155.3 172.81 17.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.596 1.185 . . . . 3.52 109.285 177.592 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 22.4 p90 -161.02 174.8 13.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 2.07 111.006 178.594 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -67.8 173.21 4.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 4.39 110.309 -172.244 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -96.66 -158.01 0.63 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 2.95 109.292 -177.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -142.04 -85.01 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 5.73 110.302 179.531 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 11.5 p30 -167.87 -177.42 3.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 2.97 109.308 -176.599 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 48.0 m-85 -128.25 41.5 3.48 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.587 1.179 . . . . 2.16 110.986 176.139 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 61.9 mt -61.34 -45.39 98.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.452 1.095 . . . . 1.4 109.323 178.703 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.7 mp -77.9 133.38 38.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 2.67 109.296 -179.831 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -103.23 -171.3 1.92 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 4.23 109.311 -175.886 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 6.4 m-70 -111.39 86.03 2.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 2.25 109.567 179.206 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.9 p -63.75 -39.43 94.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 1.08 110.422 -177.108 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 161.51 -133.77 3.29 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.497 1.123 . . . . 0.69 110.976 -179.65 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 146.85 32.98 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.545 1.813 . . . . 0.68 110.996 179.644 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 90.65 25.9 24.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.423 1.077 . . . . 0.78 111.04 177.24 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.1 mm -121.72 125.32 73.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 0.75 . . . . 0.91 109.316 -178.515 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 8.2 tt -92.04 117.46 29.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.079 . . . . 2.07 109.264 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . 0.407 ' OG ' HG22 ' A' ' 128' ' ' VAL . 27.2 m -121.13 165.0 15.99 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.405 1.066 . . . . 2.22 109.972 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 3.5 ttt -108.0 143.68 36.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 1.71 111.045 -174.902 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -96.52 137.74 35.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 1.66 109.353 175.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 4.0 p-10 -149.68 156.33 41.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 3.11 109.303 -173.778 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -120.2 20.52 12.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.442 1.089 . . . . 1.29 109.343 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 158.71 178.25 32.55 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.565 1.166 . . . . 1.21 111.0 179.56 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 143.02 28.41 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.473 1.775 . . . . 1.75 111.008 178.483 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 39.8 m-80 52.5 34.27 15.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 3.62 109.276 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 67.4 m -134.84 84.67 2.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 2.88 110.473 -178.935 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -148.96 129.0 13.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 4.51 109.277 176.568 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -90.9 -80.76 1.39 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.491 1.12 . . . . 2.4 110.953 178.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 87.8 p -157.4 34.08 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 0.779 . . . . 2.76 109.982 177.013 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 14.5 mp0 -98.4 110.13 22.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 4.37 110.286 -176.272 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 19.7 p90 -123.9 154.99 38.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.095 . . . . 2.63 110.989 178.704 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 14.7 p90 -143.44 143.61 31.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 5.38 111.009 179.895 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 10.1 mt -98.24 117.37 43.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 1.03 109.32 -172.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 76.3 m -68.71 118.14 11.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 1.37 108.304 175.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 25.4 m -113.03 22.64 14.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.514 1.134 . . . . 1.52 110.408 178.005 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -170.86 177.82 3.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.9 109.287 179.065 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 1.8 tpmt? -59.93 119.54 7.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.414 1.071 . . . . 3.47 109.243 178.178 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.3 p -140.47 67.15 1.37 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.471 1.107 . . . . 1.37 110.429 -178.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -94.39 -2.75 51.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.413 1.071 . . . . 4.31 110.268 -174.103 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 13.1 p90 -89.85 -3.27 58.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 1.02 107.952 179.865 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 92.9 mt -103.94 -5.1 22.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.93 109.375 176.171 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 34.1 t0 -70.23 153.76 42.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 2.93 109.286 179.629 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 67.23 15.19 65.15 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.539 1.15 . . . . 1.92 111.065 179.75 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 47.1 mtmt -140.05 -57.96 0.55 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.455 0.738 . . . . 5.85 109.288 -177.12 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.659 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 1.5 m-70 -88.13 156.33 19.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 1.93 109.586 -179.27 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 43.1 t -95.86 128.46 47.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.86 109.278 -177.26 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . 0.407 HG22 ' OG ' ' A' ' 99' ' ' SER . 4.8 t -107.33 123.45 62.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.75 109.342 174.683 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 13.5 p90 -152.23 31.06 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 3.47 111.011 -172.545 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.55 160.14 30.3 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.486 1.116 . . . . 0.67 110.915 178.177 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 8.2 pttt -141.43 163.82 31.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.572 0.807 . . . . 4.0 109.269 177.445 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 45.5 t -93.76 131.39 40.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.88 109.302 -178.802 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 3.6 tppt? -89.97 -61.07 1.77 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 3.58 109.284 176.652 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 18.9 tt0 -147.37 146.41 29.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 3.69 110.309 -176.542 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 112.68 15.53 9.36 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.47 1.106 . . . . 0.8 110.967 178.443 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.1 -35.18 66.77 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.501 0.765 . . . . 1.41 111.015 175.691 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -70.25 -28.72 65.47 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.464 1.103 . . . . 3.6 109.278 -179.471 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 37.3 mm -74.4 -39.94 48.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 1.05 109.295 178.524 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 55.7 t -63.34 -38.17 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.74 109.353 175.502 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -62.12 -48.32 80.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.085 . . . . 3.46 110.276 176.475 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -56.51 -40.66 75.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 1.0 109.3 177.775 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 13.6 ttm -60.21 -51.58 68.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 1.8 111.007 179.758 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -67.66 -32.77 73.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 2.55 110.301 -174.767 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 3.2 mtp85 -64.61 -20.31 66.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.087 . . . . 5.21 110.283 -178.374 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -96.69 8.92 43.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 4.1 111.012 -177.937 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -77.59 -141.76 1.58 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.434 1.083 . . . . 1.92 111.01 177.515 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 4.5 m -153.18 -84.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 0.751 . . . . 3.1 109.997 174.228 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 51.4 ttm-85 -173.62 -53.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 7.29 110.266 -176.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 20.2 p-10 -73.07 -29.38 62.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.583 1.177 . . . . 3.88 109.34 -177.361 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 127.27 63.92 0.14 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.52 1.138 . . . . 2.42 111.008 177.129 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.59 159.61 37.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 0.762 . . . . 7.73 109.254 175.919 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 17.5 p -92.16 155.18 18.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 2.56 110.345 179.091 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 8.5 t -71.37 -16.3 62.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 3.89 109.974 -179.529 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 6.4 mtpm? -138.07 -106.01 0.18 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 4.58 109.294 173.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 17.3 mttp -145.79 166.35 26.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 5.59 109.296 175.519 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . 0.421 HG13 HG22 ' A' ' 12' ' ' VAL . 9.2 tt -153.86 141.2 12.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 2.29 109.303 -179.355 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 1.9 p -142.92 142.17 31.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 1.47 110.436 -175.893 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 65.8 mt -74.77 116.41 17.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.474 1.109 . . . . 1.88 109.287 172.035 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -66.74 -65.3 0.7 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 1.15 109.264 177.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -165.68 165.44 18.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 3.99 109.306 -179.311 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 34.0 m -147.12 169.76 18.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 2.64 108.277 177.446 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -178.44 179.79 48.54 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 1.27 110.929 177.523 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -105.09 154.06 20.67 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 0.776 . . . . 3.53 110.294 -173.817 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 36.6 mt -114.1 158.77 20.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.413 1.07 . . . . 2.16 109.376 175.109 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 7.92 110.26 179.698 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.968 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.406 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.431 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.432 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.7 ' HA ' ' HN1' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.387 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.414 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.744 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 45.3 t -50.48 133.83 10.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.422 1.076 . . . . 1.53 109.34 -173.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.426 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 2.44 109.34 -179.989 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.792 ' O ' HG12 ' A' ' 2' ' ' VAL . 27.6 ttt . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.499 0.19 . . . . 10.29 110.992 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.792 HG12 ' O ' ' A' ' 1' ' ' MET . 1.7 p 54.22 169.43 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 5.39 109.235 178.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 95.7 m-20 -86.28 113.81 54.21 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 2.72 109.302 175.895 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.25 41.65 Favored 'Trans proline' 0 C--N 1.361 1.217 0 O-C-N 124.437 1.756 . . . . 2.47 110.988 -177.765 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.7 m -132.54 129.28 38.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 1.18 110.418 175.09 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.7 m -119.24 168.27 11.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 1.46 109.28 -174.391 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 22.8 p90 -145.64 150.5 36.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.112 . . . . 2.19 111.019 177.029 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 61.0 m-85 -142.64 144.78 32.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.577 1.173 . . . . 3.23 111.074 178.742 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -109.95 123.73 50.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 3.53 109.279 178.008 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.537 HD12 ' N ' ' A' ' 10' ' ' ILE . 2.8 mp -91.45 137.0 22.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 1.74 109.303 -176.16 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -126.29 121.86 33.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.9 109.323 -179.584 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 98.6 t -104.31 95.38 3.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 1.26 109.3 177.609 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 51.21 84.34 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.556 1.16 . . . . 3.05 109.317 179.553 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.07 42.39 16.13 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 1.45 111.023 174.137 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 -154.01 124.63 3.45 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.524 0.779 . . . . 3.16 110.277 177.196 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 115.27 4.24 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.579 1.831 . . . . 1.34 110.996 179.052 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 34.6 tp -80.44 -41.03 25.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 1.79 109.369 -177.804 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 164.55 -166.24 37.8 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.49 1.119 . . . . 1.2 111.039 -179.597 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 33.7 ttp-105 -132.35 142.5 49.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 0.739 . . . . 6.66 110.278 -177.746 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 21.3 t -129.84 152.1 36.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 2.12 109.291 -178.722 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 69.5 m -132.7 148.76 52.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 1.97 109.998 177.618 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 50.9 m-85 -137.67 146.23 43.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.558 1.161 . . . . 2.35 110.979 -179.161 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 18.2 mt-10 -116.11 134.79 54.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 3.9 110.309 178.284 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -104.59 152.39 22.49 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.526 1.141 . . . . 2.71 109.271 -178.673 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 32.0 m-85 -103.75 85.18 2.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 2.06 111.009 178.685 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -73.16 -24.66 60.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.147 . . . . 1.06 109.303 -179.624 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.8 t70 -58.41 -43.18 88.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 2.4 109.306 -179.606 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.0 mptp? -94.26 -38.71 10.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.55 1.156 . . . . 3.45 109.345 -175.091 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -130.56 85.56 55.73 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 1.51 109.355 -176.403 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -56.42 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.534 1.807 . . . . 2.34 111.003 -171.238 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 10.1 tttm -65.34 -34.16 77.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 4.79 109.316 -170.829 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 39.2 m -74.92 -30.2 61.19 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.95 110.347 -177.808 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.52 -31.91 53.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 1.16 . . . . 0.94 109.313 176.873 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 10.9 tp10 -67.45 -51.55 50.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 3.75 110.298 -178.126 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 79.3 m-20 -55.56 -37.25 67.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 4.43 109.329 -179.145 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 34.5 t80 -72.8 -44.74 61.15 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 3.81 110.938 179.762 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.483 HH22 ' N ' ' A' ' 1' ' ' MET . 15.0 ttp180 -57.87 -39.05 76.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 4.84 110.273 178.497 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -57.55 -41.75 81.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 1.32 109.333 -175.701 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.407 HD23 ' HA ' ' A' ' 39' ' ' LEU . 26.5 mt -52.32 -46.75 66.15 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.426 1.079 . . . . 2.15 109.3 -175.644 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 22.7 t -60.25 -26.48 66.47 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.524 1.14 . . . . 3.1 109.995 -172.893 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 4.9 t -131.68 43.05 3.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 3.62 110.41 179.202 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -89.86 65.63 2.93 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.518 1.136 . . . . 2.68 110.991 -164.876 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -68.52 58.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 0.793 . . . . 6.96 110.26 165.187 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.6 ttpt 174.42 -37.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.565 1.166 . . . . 3.46 109.233 -161.164 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . 0.67 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -153.05 38.18 0.74 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.492 1.12 . . . . 5.06 110.988 -179.543 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.67 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 30.2 p90 47.6 -173.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 0.778 . . . . 4.02 111.023 173.558 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -153.63 -169.12 18.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.485 1.116 . . . . 2.33 111.013 -175.809 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 98.5 m-85 -79.7 61.11 3.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 0.753 . . . . 6.63 110.97 -177.419 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . 0.478 ' NZ ' ' OD2' ' A' ' 160' ' ' ASP . 39.2 tptt -102.39 98.22 8.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 2.72 109.349 -178.85 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.559 ' O ' ' N ' ' A' ' 52' ' ' CYS . . . 103.58 -54.74 0.66 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.605 1.191 . . . . 4.47 110.988 -174.888 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . 0.434 ' O ' ' CB ' ' A' ' 52' ' ' CYS . 3.6 m 56.03 -79.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 5.81 109.995 -178.253 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . 0.559 ' N ' ' O ' ' A' ' 50' ' ' GLY . 1.6 t 83.1 164.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 3.75 108.346 -178.772 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 36.7 p90 -59.09 170.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.538 1.149 . . . . 8.62 111.048 -178.893 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 22.1 t-160 -159.05 -58.72 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 3.1 109.595 -177.534 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 10.6 ttm-85 -163.98 72.68 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 3.88 110.285 179.55 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 27.8 mt -89.39 127.42 42.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 1.13 109.316 178.913 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.411 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 37.7 mt -136.58 123.53 14.11 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 1.03 109.302 177.655 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . 0.411 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -74.93 120.77 6.23 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.484 1.781 . . . . 1.03 111.072 -178.917 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 91.58 37.97 6.0 Favored Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.431 1.082 . . . . 0.96 111.032 -179.299 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.462 ' CD2' HD13 ' B' ' 202' ' ' MLE . 2.6 t80 -159.66 -65.41 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 0.742 . . . . 1.92 111.0 176.117 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.45 ' HG2' ' N ' ' A' ' 62' ' ' CYS . 0.0 OUTLIER -161.83 166.61 26.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 1.43 110.996 -175.902 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . 0.45 ' N ' ' HG2' ' A' ' 61' ' ' MET . 0.7 OUTLIER -145.27 138.62 26.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 2.06 108.318 173.444 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.586 ' CG ' ' HA ' ' A' ' 113' ' ' PHE . 0.0 OUTLIER -178.15 -154.09 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 7.55 110.294 173.181 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . 0.473 ' H ' ' NE2' ' A' ' 63' ' ' GLN . . . -152.96 -146.5 4.38 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.507 1.129 . . . . 2.58 110.963 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 119.45 -178.0 16.49 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.025 -0.83 . . . . 2.75 111.025 173.533 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 98.9 m-20 51.62 84.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 0.773 . . . . 5.87 109.323 -178.894 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.484 ' O ' ' CD2' ' A' ' 67' ' ' PHE . 16.2 p90 -142.89 83.77 1.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 5.03 110.96 -173.927 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 1.4 t -170.74 -49.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 3.95 110.362 175.049 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 53.9 tpt85 -97.95 -39.14 9.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 8.02 110.324 -176.238 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 23.8 m80 61.84 44.62 8.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 4.32 109.616 178.524 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 63.9 t30 -163.97 68.22 0.18 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.539 1.149 . . . . 6.35 109.242 176.219 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 119.15 -71.85 0.32 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.485 1.116 . . . . 4.22 110.976 -176.293 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.412 ' OG1' ' NZ ' ' A' ' 76' ' ' LYS . 0.0 OUTLIER -167.35 -46.24 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.465 0.744 . . . . 4.71 110.444 174.298 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 80.76 -68.47 3.38 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.501 1.126 . . . . 4.33 110.962 177.447 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -158.77 167.54 34.74 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 111.0 -0.84 . . . . 3.29 111.0 -177.181 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.453 ' HB2' ' HA ' ' A' ' 81' ' ' GLU . 25.5 mtmm -158.36 -96.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 0.772 . . . . 9.8 109.297 -174.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 5.2 m -64.12 166.39 7.84 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.495 1.122 . . . . 3.71 109.957 -176.745 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -85.65 -0.38 6.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 2.62 109.285 -177.196 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -94.44 -7.44 41.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.458 1.099 . . . . 3.84 111.043 176.655 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 119.7 55.62 0.25 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.469 1.106 . . . . 3.37 111.014 -177.64 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . 0.453 ' HA ' ' HB2' ' A' ' 76' ' ' LYS . 28.6 tt0 80.22 -51.25 0.36 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.541 0.789 . . . . 6.21 110.31 175.695 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 50.3 mttt -134.77 170.29 16.07 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.395 1.06 . . . . 6.55 109.238 -176.915 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 4.3 p90 -167.91 -179.66 4.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 2.23 111.015 174.792 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -60.54 165.47 3.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 3.5 110.27 -174.431 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -96.0 172.17 8.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 3.35 109.261 179.686 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -110.95 -63.89 1.35 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.501 1.126 . . . . 3.57 110.311 179.803 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -177.23 165.76 2.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 2.51 109.282 -179.097 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 74.8 m-85 -116.47 45.37 1.81 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.159 . . . . 2.04 111.046 177.615 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 35.0 mt -66.56 -45.82 87.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.155 . . . . 1.04 109.307 -179.136 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.6 mp -75.91 159.47 30.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 2.4 109.274 -176.716 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 16.0 mmmt -118.94 179.75 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 3.57 109.295 -172.864 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . 0.415 ' CE1' ' CG2' ' A' ' 128' ' ' VAL . 8.9 m80 -109.45 88.28 2.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 1.87 109.614 171.307 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 19.8 p -75.33 -17.87 60.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 1.3 110.402 -172.032 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 146.09 -140.97 9.22 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.532 1.145 . . . . 1.0 111.056 179.725 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 159.02 41.69 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.561 1.821 . . . . 1.12 111.026 -178.081 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 83.18 16.59 69.06 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.529 1.143 . . . . 1.07 111.004 178.456 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 7.4 mm -109.15 131.47 59.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 0.755 . . . . 1.15 109.356 -176.527 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 3.2 tt -93.74 95.35 9.1 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.448 1.092 . . . . 1.72 109.297 178.276 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.6 t -104.04 158.29 16.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.109 . . . . 1.58 110.047 -174.935 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 7.9 mmm -108.35 134.41 51.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 2.25 111.056 -175.763 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -72.42 150.63 43.19 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.469 1.106 . . . . 1.66 109.326 176.151 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 25.9 t-20 -155.63 136.48 13.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 3.68 109.305 -172.438 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -120.45 23.08 11.03 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.563 1.165 . . . . 1.65 109.286 -173.705 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 134.34 -161.06 24.37 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 1.35 111.012 -177.777 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 125.32 9.24 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.534 1.807 . . . . 1.56 111.019 -178.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 18.8 m-20 63.02 45.75 5.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 2.9 109.399 178.38 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 16.1 p -126.35 4.68 6.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 3.56 110.44 175.836 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . 0.526 ' H ' ' ND2' ' A' ' 108' ' ' ASN . 2.3 p30 -71.28 87.84 0.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 3.98 109.394 -176.284 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -67.47 151.6 52.29 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.484 1.115 . . . . 4.56 110.984 -178.884 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 66.1 m -52.4 -29.73 25.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.785 . . . . 4.7 110.01 177.718 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 95.4 mm-40 -59.8 141.83 54.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 6.91 110.289 177.233 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . 0.526 ' O ' ' CD1' ' A' ' 113' ' ' PHE . 31.1 p90 -128.1 -171.39 2.44 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.585 1.178 . . . . 4.23 110.968 -175.624 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.586 ' HA ' ' CG ' ' A' ' 63' ' ' GLN . 59.0 m-85 -156.41 138.91 14.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.549 1.156 . . . . 5.37 111.094 172.321 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 6.3 mt -88.84 86.93 2.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 1.63 109.319 -177.912 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 17.3 p -60.8 110.34 1.29 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 1.84 108.31 174.816 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . 0.403 ' O ' ' HB2' ' A' ' 117' ' ' ALA . 20.5 m -107.89 46.69 0.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 1.71 110.407 -175.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . 0.403 ' HB2' ' O ' ' A' ' 116' ' ' THR . . . -178.26 172.96 1.48 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.143 . . . . 0.97 109.316 177.34 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 27.6 tttt -61.07 115.89 4.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.116 . . . . 5.3 109.317 -179.896 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.4 p -134.58 83.67 2.05 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.123 . . . . 1.1 110.446 -179.466 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -91.77 -10.83 38.54 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.438 1.086 . . . . 4.2 110.282 -172.416 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 21.4 p90 -92.22 1.65 57.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.98 107.999 -177.451 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 67.3 mt -110.07 -1.73 17.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.88 109.304 173.333 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 30.6 t70 -63.49 -51.96 63.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 2.37 109.297 -172.035 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -103.07 56.76 0.59 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.461 1.101 . . . . 2.32 110.963 -178.361 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.8 ttpm? -163.5 -49.16 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 0.784 . . . . 5.26 109.338 -176.792 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -91.84 161.64 14.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 2.32 109.564 -179.303 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 86.4 t -110.21 139.94 31.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.98 109.322 178.014 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . 0.415 ' CG2' ' CE1' ' A' ' 92' ' ' HIS . 6.2 t -116.49 134.59 59.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.6 109.309 178.245 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 5.6 p90 -151.61 27.56 0.64 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 3.47 111.039 -177.444 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -172.27 164.36 36.76 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.532 1.145 . . . . 0.85 110.998 -179.911 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 14.2 ttpp -146.13 140.15 26.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.425 0.721 . . . . 3.27 109.361 179.07 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 40.7 t -75.53 128.67 37.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 1.19 109.334 179.878 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 8.2 ttmm -93.91 -68.71 0.79 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 3.26 109.262 177.629 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 41.2 mt-10 -138.56 155.34 48.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 2.62 110.313 -178.703 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 103.66 1.56 46.45 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.472 1.108 . . . . 0.88 110.978 177.072 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 20.3 ptm -68.35 -16.37 63.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 0.735 . . . . 1.99 111.0 -175.895 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.4 p30 -71.83 -25.87 62.15 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.525 1.14 . . . . 2.92 109.269 179.372 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 50.4 mm -76.66 -34.02 22.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 1.43 109.34 174.245 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 85.5 t -68.04 -40.8 83.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.98 109.261 178.217 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 3.7 tp10 -60.03 -42.79 95.17 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 3.94 110.332 176.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.51 -39.78 95.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 109.304 178.749 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 34.0 ttp -68.02 -29.34 68.32 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.455 1.097 . . . . 1.56 110.996 -179.509 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -73.22 -45.63 55.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 2.96 110.28 177.646 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 9.6 tpt180 -63.4 -26.53 68.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 6.35 110.241 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 3.6 m-30 -79.94 -5.26 55.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 2.79 110.981 -176.913 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -81.21 -144.22 4.08 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 1.83 110.919 179.041 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 17.1 m -146.8 -85.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 3.28 110.048 179.423 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 15.4 ttm-85 -179.29 -44.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.166 . . . . 8.55 110.258 -176.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 10.0 p30 -65.48 -21.14 66.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 4.29 109.272 -178.768 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 129.74 -40.69 1.64 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.459 1.099 . . . . 2.95 111.052 176.679 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 59.1 mtpt -80.35 168.52 18.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 0.741 . . . . 4.85 109.284 179.027 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 1.4 p -105.25 -179.24 3.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 2.46 110.428 179.126 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 42.5 m -99.26 17.75 19.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 3.93 110.019 175.422 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -158.43 -152.79 0.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.439 1.087 . . . . 6.07 109.356 -178.318 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 52.4 mtmt -124.94 101.05 6.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 4.58 109.31 -175.464 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 18.5 mt -104.12 116.4 47.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.571 1.169 . . . . 1.57 109.268 178.892 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 22.6 p -138.44 154.96 48.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 1.48 110.375 -178.737 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 61.8 mt -88.14 127.83 40.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 2.17 109.287 175.58 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -70.1 -53.59 16.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 1.07 109.3 -175.279 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . 0.478 ' OD2' ' NZ ' ' A' ' 49' ' ' LYS . 6.3 m-20 -147.34 172.87 13.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.173 . . . . 3.21 109.265 -174.677 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 6.0 p -146.21 156.32 43.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 2.67 108.232 -179.871 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -170.48 -173.21 37.57 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.431 1.082 . . . . 1.25 111.0 177.392 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.5 tt0 -138.62 140.63 39.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.437 0.728 . . . . 3.07 110.307 -177.037 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 22.5 mt -101.53 59.48 0.87 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 1.118 . . . . 1.54 109.305 -179.479 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 6.76 110.345 -179.605 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.81 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.413 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.435 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.439 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.401 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.678 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.376 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.422 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.688 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 47.6 t -66.14 139.71 20.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 1.66 109.266 -173.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.391 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.09 . . . . 1.72 109.257 178.568 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 80.4 mmm . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.45 0.167 . . . . 11.45 110.998 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 8.9 p -65.75 133.16 31.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 4.21 109.305 -179.482 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 82.2 m-20 -135.97 108.3 9.78 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 2.41 109.359 179.575 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 175.54 11.09 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.54 1.811 . . . . 1.46 110.97 178.694 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 39.1 m -132.87 157.45 45.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 1.04 110.331 -171.593 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 29.2 m -134.23 171.43 17.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 1.21 109.369 169.804 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 23.4 p90 -157.73 141.57 15.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 2.78 111.036 175.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 84.4 m-85 -128.68 138.7 52.29 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 3.67 110.999 176.859 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.418 ' HB3' ' HB3' ' A' ' 159' ' ' ALA . 10.9 t0 -93.99 123.52 37.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 2.51 109.32 -176.532 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.496 HD12 ' N ' ' A' ' 10' ' ' ILE . 2.4 mp -96.06 120.75 45.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.415 1.072 . . . . 1.19 109.289 179.453 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -115.87 123.11 47.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.92 109.307 179.194 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 28.8 t -95.53 97.23 6.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.545 1.153 . . . . 1.02 109.322 -179.403 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER 60.22 78.86 0.26 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 2.54 109.275 176.627 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.06 38.26 10.72 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.495 1.122 . . . . 1.5 110.99 176.578 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -148.96 117.71 3.92 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 3.56 110.311 177.505 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 116.39 4.57 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.554 1.818 . . . . 0.97 110.964 -177.092 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 9.2 tp -81.08 -42.2 21.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 2.07 109.326 -177.398 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 153.7 174.72 24.23 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.505 1.128 . . . . 0.97 111.036 177.172 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 11.0 mtt-85 -107.33 133.59 51.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 0.773 . . . . 5.07 110.287 -178.368 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.401 ' O ' ' CB ' ' A' ' 21' ' ' SER . 56.1 t -89.2 -59.87 2.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 3.41 109.322 -173.49 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.401 ' CB ' ' O ' ' A' ' 20' ' ' VAL . 0.7 OUTLIER 77.55 123.43 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 1.71 109.947 -178.541 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 24.3 m-85 -127.26 141.32 51.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 2.13 110.958 -177.025 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 31.3 mt-10 -90.16 146.98 23.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 2.49 110.257 176.239 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 22.9 mt -128.46 124.7 36.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.448 1.092 . . . . 2.24 109.366 -177.779 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 76.7 m-85 -80.89 67.72 6.9 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.49 1.119 . . . . 2.24 110.978 178.701 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.5 -26.65 68.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 1.01 109.285 -177.951 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 30.6 t70 -56.85 -33.38 66.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 2.85 109.297 179.047 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.1 mptt -91.21 -43.27 9.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 4.07 109.275 -178.331 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.875 HG21 ' CG ' ' A' ' 129' ' ' PHE . 17.2 m -139.2 78.2 28.82 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 1.33 109.312 -169.743 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -14.95 20.92 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.484 1.781 . . . . 3.01 110.998 -177.811 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 4.0 mmpt? -84.87 -42.02 15.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 7.08 109.321 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 1.4 m -71.57 -35.72 70.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 1.28 110.332 -179.192 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -68.87 -32.09 71.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.98 109.24 179.333 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 18.3 tt0 -49.59 -40.3 38.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 3.65 110.337 -178.58 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 70.9 m-80 -52.41 -61.75 2.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 2.88 109.319 179.11 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 57.0 m-85 -57.74 -40.91 80.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 3.8 110.96 -177.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 20.1 tpp180 -60.86 -50.65 72.55 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.488 1.117 . . . . 5.27 110.213 -176.122 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -75.58 -36.5 60.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.113 . . . . 1.08 109.242 -171.523 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 62.6 mt -69.93 -25.95 63.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 1.35 109.274 -170.295 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 44.5 t -71.05 -55.85 7.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 3.04 109.921 179.342 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 10.1 t -83.39 -5.24 59.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 2.7 110.362 -173.745 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 68.49 28.23 73.34 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.491 1.12 . . . . 2.48 110.977 177.516 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 35.3 tt0 -52.29 -43.79 64.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 7.58 110.313 -179.41 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.74 -7.34 59.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 4.22 109.257 -171.44 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 121.16 -24.26 7.42 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.454 1.096 . . . . 3.79 111.02 173.087 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.8 p90 -133.59 166.53 22.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.421 0.718 . . . . 2.82 111.015 -175.606 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -170.04 -174.73 38.45 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.447 1.092 . . . . 2.64 111.021 -176.665 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -82.88 62.32 6.4 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.489 0.758 . . . . 6.48 110.973 -178.929 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 3.0 mmtt -124.44 88.13 2.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 3.61 109.283 179.52 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.22 -38.5 0.41 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.469 1.106 . . . . 3.16 110.955 -179.046 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 36.4 t -145.01 158.13 43.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.505 0.768 . . . . 5.14 110.036 178.326 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 37.7 t -112.11 -67.89 0.97 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 7.15 108.263 -175.47 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 22.8 m-85 -135.92 166.38 23.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 8.09 111.016 -175.916 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 43.9 p-80 -147.65 22.92 1.13 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 1.072 . . . . 3.24 109.589 175.014 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -172.33 104.32 0.17 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 4.42 110.308 -178.159 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 6.9 mt -127.55 128.08 69.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.77 109.299 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.406 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 92.5 mt -130.22 120.9 19.31 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.82 109.292 174.842 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . 0.406 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.2 Cg_endo -75.0 121.56 6.65 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.49 1.784 . . . . 0.91 110.967 -173.148 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 84.68 36.45 11.83 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.469 1.106 . . . . 0.91 111.034 178.138 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.621 ' CG ' ' HG3' ' A' ' 61' ' ' MET . 5.4 t80 -153.21 -61.01 0.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 0.76 . . . . 2.25 110.947 176.349 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.621 ' HG3' ' CG ' ' A' ' 60' ' ' PHE . 0.1 OUTLIER -175.38 175.87 2.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 1.84 111.0 179.503 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 49.9 t -132.43 124.53 28.81 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.145 . . . . 2.74 108.281 171.305 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -108.61 145.55 34.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 6.82 110.299 -175.049 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -130.82 -164.5 11.27 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.497 1.123 . . . . 3.9 111.075 173.785 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 128.52 101.36 1.04 Allowed Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.002 -0.839 . . . . 3.07 111.002 178.102 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -150.81 107.23 3.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 0.717 . . . . 5.66 109.302 -179.187 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 21.1 m-85 -158.3 108.7 2.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 5.28 110.97 -179.299 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.501 HG22 ' N ' ' A' ' 69' ' ' ARG . 0.4 OUTLIER 78.09 -53.62 0.5 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.447 1.092 . . . . 4.79 110.43 172.766 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.501 ' N ' HG22 ' A' ' 68' ' ' THR . 22.0 tpt85 -91.63 61.39 4.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 7.55 110.276 -177.773 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 86.3 m-70 -76.65 76.47 3.32 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 1.153 . . . . 4.9 109.575 -177.674 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 8.0 t30 -170.7 -49.97 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 6.59 109.245 179.86 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -98.76 -80.76 1.55 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.498 1.124 . . . . 5.35 110.983 -179.186 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 35.0 m -143.44 -61.12 0.41 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 0.788 . . . . 5.16 110.478 179.848 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 72.47 -159.99 53.88 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.539 1.149 . . . . 3.83 110.977 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 148.87 -72.58 0.3 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.0 -0.84 . . . . 2.73 111.0 178.216 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 19.7 mmtp 57.45 -175.6 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 0.747 . . . . 4.6 109.305 -177.738 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.4 p -162.66 -174.69 4.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 2.33 110.001 -179.192 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 18.1 pt -102.08 4.15 10.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 2.03 109.235 -179.652 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 49.2 m-85 -119.56 19.65 12.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 3.12 110.976 -175.856 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.423 ' O ' ' HB2' ' A' ' 81' ' ' GLU . . . 102.44 52.27 1.0 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.476 1.11 . . . . 3.7 110.974 176.093 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . 0.423 ' HB2' ' O ' ' A' ' 80' ' ' GLY . 30.6 mt-10 78.43 -49.51 0.46 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.579 0.811 . . . . 3.91 110.259 174.5 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.4 mptt -113.23 -179.1 3.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 4.41 109.328 -179.337 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . 0.46 ' CE2' ' O ' ' A' ' 84' ' ' GLU . 9.1 t80 -162.41 138.11 7.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.521 1.138 . . . . 2.63 110.949 -178.432 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.46 ' O ' ' CE2' ' A' ' 83' ' ' PHE . 39.5 mt-10 -69.74 169.31 13.17 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.419 1.074 . . . . 3.71 110.338 179.4 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 18.0 m-20 -96.62 141.99 29.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 2.7 109.256 177.474 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.5 tm-20 -82.91 -61.31 1.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 4.27 110.386 -178.089 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 13.2 p30 -172.29 -178.43 2.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 2.67 109.286 179.652 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 68.8 m-85 -132.08 42.07 3.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 1.85 110.984 176.902 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 53.6 mt -61.18 -41.44 89.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.128 . . . . 1.1 109.264 178.459 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 7.0 mp -80.78 167.82 19.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 2.5 109.258 -178.592 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.9 mtpm? -129.92 179.7 5.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.551 1.157 . . . . 3.43 109.296 -174.631 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . . . . . . . . . 1.9 m80 -99.64 86.14 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 2.77 109.594 170.78 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 6.3 p -65.83 -29.02 69.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.563 1.164 . . . . 0.69 110.368 -173.637 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 154.5 -137.57 5.75 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.483 1.114 . . . . 0.47 111.0 179.498 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 151.62 39.37 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.5 1.79 . . . . 0.51 111.018 -177.824 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 79.41 33.6 34.72 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.446 1.091 . . . . 0.76 111.039 177.6 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 4.0 mm -113.29 132.7 61.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 0.743 . . . . 0.81 109.288 -179.594 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 15.6 tp -98.1 140.36 32.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.451 1.094 . . . . 2.08 109.34 179.331 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . 0.495 ' OG ' ' N ' ' A' ' 100' ' ' MET . 6.2 t -158.18 -177.89 6.89 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.12 . . . . 2.22 109.962 -173.905 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . 0.495 ' N ' ' OG ' ' A' ' 99' ' ' SER . 88.6 mtp -134.73 118.3 16.95 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.437 1.086 . . . . 2.11 110.975 -173.129 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . 0.476 ' HB3' ' CD ' ' A' ' 111' ' ' GLN . . . -73.5 158.26 35.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.69 109.236 178.677 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -146.45 162.88 37.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 2.73 109.257 -175.016 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -131.21 39.02 3.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.7 109.27 -179.17 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 141.05 -176.83 21.37 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.445 1.091 . . . . 1.34 111.019 177.369 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 124.96 9.01 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.496 1.787 . . . . 1.93 110.98 -179.595 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 31.8 m-20 53.78 28.84 8.75 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.42 1.075 . . . . 3.41 109.342 178.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 108' ' ' ASN . 1.8 m -103.72 -6.46 21.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 2.77 110.436 178.758 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 107' ' ' THR . 1.4 m-20 -40.7 113.56 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 3.87 109.277 -177.093 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -74.21 -86.03 0.26 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.52 1.138 . . . . 2.47 110.985 175.218 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . . . . . . . . . 5.1 m -162.78 -93.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.587 0.816 . . . . 2.93 109.955 174.455 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.476 ' CD ' ' HB3' ' A' ' 101' ' ' ALA . 0.5 OUTLIER 38.09 -158.68 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 5.8 110.262 -172.95 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 32.4 p90 -164.85 165.18 20.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 3.65 111.103 166.722 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.511 ' CD1' HG11 ' B' ' 204' ' ' MVA . 55.1 t80 -132.97 110.65 10.41 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.519 1.137 . . . . 5.12 111.002 -170.44 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 14.6 mt -96.07 110.34 24.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 1.0 109.257 174.863 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -87.03 126.35 34.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.566 1.166 . . . . 2.06 108.34 -179.533 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 4.5 m -109.16 28.13 8.82 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 1.27 110.413 178.061 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -172.37 178.85 2.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.57 109.262 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 16.0 tttm -85.8 120.31 27.08 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.476 1.11 . . . . 3.81 109.277 -178.244 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 74.0 p -132.42 89.21 2.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.459 1.099 . . . . 1.06 110.398 176.77 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.5 pm0 -80.54 -12.75 59.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.102 . . . . 3.36 110.284 -173.465 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 10.8 p90 -91.31 1.3 57.21 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.994 -1.113 . . . . 1.16 107.994 -177.404 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . 0.548 HD22 ' HN2' ' B' ' 204' ' ' MVA . 41.1 mt -124.36 24.18 8.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 1.49 109.37 175.323 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -80.63 -53.08 6.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 3.05 109.308 -172.584 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -104.55 61.81 0.39 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.531 1.144 . . . . 2.0 111.033 -172.079 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 3.7 tppt? -164.06 -51.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 0.741 . . . . 5.35 109.341 -176.644 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.538 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 2.2 m-70 -89.24 -1.57 58.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.429 1.081 . . . . 3.87 109.551 -166.336 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . 0.574 HG13 ' CE2' ' A' ' 129' ' ' PHE . 92.7 t 64.84 138.55 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.91 109.344 177.907 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . 0.55 ' O ' ' CD1' ' A' ' 129' ' ' PHE . 17.9 t -131.83 118.99 40.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.94 109.268 175.648 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.875 ' CG ' HG21 ' A' ' 29' ' ' VAL . 16.3 m-85 -150.76 34.0 0.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 8.38 110.988 -178.88 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -173.69 169.36 42.43 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.497 1.123 . . . . 0.8 110.97 176.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 8.5 pttp -155.76 166.33 33.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 3.22 109.318 178.85 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 64.2 t -76.84 144.97 10.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.534 1.146 . . . . 0.97 109.301 176.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . 0.433 ' NZ ' ' OE1' ' A' ' 134' ' ' GLU . 27.4 tptp -80.71 -84.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 4.2 109.331 178.476 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . 0.433 ' OE1' ' NZ ' ' A' ' 133' ' ' LYS . 44.2 mt-10 -148.86 54.34 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 3.88 110.247 -177.015 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . -142.04 29.21 2.21 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.535 1.147 . . . . 0.97 110.994 -176.371 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 88.7 mmm -63.32 -23.61 67.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 0.785 . . . . 1.83 110.98 178.461 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 16.6 t-20 -62.15 -39.52 92.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 3.23 109.341 179.56 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . 0.499 HD12 ' N ' ' A' ' 138' ' ' ILE . 1.8 mp -75.31 -34.85 31.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 1.29 109.288 -178.333 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 54.0 t -65.29 -39.35 85.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.578 1.174 . . . . 1.17 109.332 177.255 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 14.4 tp10 -74.67 -32.38 62.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 3.46 110.301 -178.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -63.12 -59.77 4.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.118 . . . . 0.89 109.394 -179.282 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 11.4 ptt? -62.24 -22.06 65.66 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.431 1.082 . . . . 2.44 111.002 -174.463 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -62.98 -39.0 93.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.133 . . . . 3.55 110.35 176.656 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 73.0 mmt-85 -77.7 -25.52 49.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 6.82 110.318 -174.84 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -74.75 -14.69 60.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 2.79 110.954 177.346 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -87.54 -158.04 32.26 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.549 1.156 . . . . 1.62 111.039 174.613 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 99.2 p -159.32 164.33 34.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 0.769 . . . . 3.07 109.971 -179.606 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 4.3 ttt85 -86.04 -14.03 45.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 10.6 110.269 -174.334 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -81.42 -22.31 38.32 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.53 1.144 . . . . 3.85 109.299 -175.578 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 143.97 77.1 0.03 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.473 1.108 . . . . 2.82 110.999 174.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 77.11 167.77 0.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 0.744 . . . . 4.05 109.233 162.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 14.3 t -67.84 -173.65 0.37 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 2.99 110.431 178.424 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 46.2 p -148.69 52.35 0.99 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 4.26 110.022 -174.179 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -138.75 -103.49 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 5.39 109.288 174.436 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 3.0 ptmm? -166.32 70.96 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 5.02 109.344 -178.572 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 14.6 tt -75.27 129.79 36.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.579 1.174 . . . . 2.53 109.274 177.642 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -143.91 162.49 35.99 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.529 1.143 . . . . 2.48 110.345 -176.711 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 12.0 mt -89.31 125.77 42.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 1.37 109.28 176.132 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . 0.418 ' HB3' ' HB3' ' A' ' 9' ' ' ASP . . . -63.33 -48.36 78.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 1.27 109.303 178.726 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -170.52 161.11 7.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 3.67 109.359 176.323 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 56.0 m -92.08 167.73 11.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 1.91 108.263 178.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . -148.32 140.92 8.66 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.529 1.143 . . . . 1.86 111.036 -174.383 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 28.0 tt0 -134.64 124.33 25.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 0.776 . . . . 3.4 110.265 -177.518 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 9.0 mt -116.73 87.22 2.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 2.23 109.328 176.653 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.154 . . . . 5.6 110.349 -178.926 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.86 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.429 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.423 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.429 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.405 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.678 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.375 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.428 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.682 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 53.2 t -72.76 138.72 20.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 1.23 109.286 -172.584 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.425 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 1.71 109.341 -179.593 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 49.6 ttm . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.484 0.183 . . . . 9.39 111.013 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 14.1 p -155.74 145.67 12.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 4.88 109.286 -179.457 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 76.0 m-20 -51.79 110.31 1.8 Allowed Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.137 . . . . 2.4 109.27 179.767 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 131.27 14.12 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.462 1.77 . . . . 1.44 110.988 -178.579 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.3 m -87.21 163.46 16.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.092 . . . . 1.16 110.432 -171.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 13.7 m -134.53 161.85 39.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.473 1.108 . . . . 1.22 109.352 167.727 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 6.1 p90 -127.37 146.61 50.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 2.57 110.969 -177.111 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -137.67 110.49 7.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 3.29 110.928 175.493 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -85.82 136.91 33.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 2.8 109.287 -174.766 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 10.3 mm -105.5 147.01 11.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.406 1.066 . . . . 1.31 109.305 -175.247 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -140.64 101.74 4.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 1.07 109.252 177.352 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 74.2 t -78.98 95.27 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 1.21 109.352 178.128 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . 0.414 ' OD2' ' NZ ' ' A' ' 155' ' ' LYS . 4.2 m-20 46.52 83.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 2.87 109.27 -178.308 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 47.0 42.48 15.79 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.512 1.132 . . . . 1.33 110.967 175.659 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.6 tm-20 -154.89 115.34 2.39 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.495 0.762 . . . . 3.67 110.261 178.377 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 105.4 2.08 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.571 1.827 . . . . 1.18 111.007 -177.1 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 45.8 tp -76.86 -43.42 36.12 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.557 1.16 . . . . 2.18 109.299 -179.272 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 175.21 -161.3 30.45 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.458 1.099 . . . . 1.19 110.919 -178.725 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 10.4 ttp85 -152.21 129.88 11.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 0.791 . . . . 4.69 110.295 -174.55 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 10.6 t -108.08 150.5 10.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.145 . . . . 2.03 109.277 -176.21 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 88.8 p -131.73 147.61 52.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 2.13 109.973 -178.692 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 20.0 m-85 -133.3 121.71 22.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 2.22 111.077 179.391 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.9 pt-20 -58.03 -26.38 62.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.508 1.13 . . . . 3.61 110.273 -176.461 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.8 mt 56.17 112.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.499 1.124 . . . . 2.17 109.219 -172.037 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 19.2 m-85 -76.73 74.49 3.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 2.43 110.969 177.043 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -75.83 -24.67 55.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.589 1.181 . . . . 1.07 109.355 -179.147 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 36.1 t0 -91.93 43.73 1.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 2.72 109.307 -178.433 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.9 mttt -167.04 -50.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 3.75 109.327 178.828 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 2.4 m -136.35 77.72 46.82 Favored Pre-proline 0 C--N 1.324 -0.535 0 O-C-N 124.493 1.12 . . . . 1.11 109.329 177.845 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.94 -37.25 2.15 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 2.56 110.964 -175.318 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.41 -24.14 64.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.093 . . . . 5.2 109.264 -173.863 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 17.6 m -88.93 -43.98 10.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 1.09 110.38 177.203 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.11 -35.09 72.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 1.24 109.306 -179.427 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -51.2 -39.76 57.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 3.16 110.256 -178.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 28.2 t-20 -51.16 -49.6 60.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 1.164 . . . . 4.19 109.251 -178.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 7.5 t80 -74.86 -42.86 57.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 3.79 111.02 -177.768 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 16.4 tpt180 -54.43 -43.44 71.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 4.97 110.296 -176.04 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -77.12 -43.01 35.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.502 1.126 . . . . 1.03 109.361 -173.254 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . 90.9 mt -71.65 -19.19 62.13 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.428 1.08 . . . . 1.58 109.286 -173.148 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 39.1 m -55.52 -54.9 38.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 2.36 110.021 179.349 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 12.2 t -98.3 -11.63 22.37 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.434 1.084 . . . . 3.47 110.408 179.578 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 80.64 22.38 62.15 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.498 1.124 . . . . 2.57 111.035 173.415 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.32 78.52 0.25 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.561 0.801 . . . . 7.43 110.298 176.69 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.5 mmtt -177.57 -41.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.598 1.186 . . . . 4.38 109.298 -173.687 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 154.59 -32.08 0.69 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.524 1.14 . . . . 4.08 111.009 -177.253 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 14.2 p90 -149.73 171.78 16.16 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.516 0.774 . . . . 3.48 111.057 176.647 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -172.52 -170.2 36.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.531 1.144 . . . . 3.06 111.013 -177.146 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 5.5 m-85 -89.96 67.48 7.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 0.755 . . . . 7.32 111.046 -177.353 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.71 44.14 2.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 3.25 109.325 177.074 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -177.69 48.43 0.1 OUTLIER Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.501 1.126 . . . . 3.25 111.002 -178.447 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 55.0 p -154.86 165.81 35.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.422 0.719 . . . . 3.99 109.984 178.698 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . 0.615 ' O ' ' CG ' ' A' ' 53' ' ' PHE . 6.3 p -142.44 123.24 14.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.09 . . . . 4.44 108.271 -176.566 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.615 ' CG ' ' O ' ' A' ' 52' ' ' CYS . 38.2 p90 42.08 -172.15 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.488 1.117 . . . . 8.07 110.912 -177.179 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 13.7 t60 -167.58 -58.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 3.47 109.651 179.151 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 35.8 ttt85 -170.75 116.38 0.47 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.568 1.168 . . . . 4.79 110.328 174.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . 0.532 HD12 HG21 ' A' ' 152' ' ' THR . 4.8 mt -127.47 112.15 27.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.58 1.175 . . . . 1.45 109.26 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 48.8 mt -104.67 131.98 21.34 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 1.03 109.355 178.336 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 106.26 2.23 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.458 1.767 . . . . 1.12 111.007 178.639 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 95.75 44.9 3.03 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.557 1.161 . . . . 1.25 111.002 175.036 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.408 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 7.2 t80 -158.96 -63.33 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 0.763 . . . . 2.0 111.054 173.596 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.408 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -161.64 160.03 28.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 1.45 110.993 177.009 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 80.6 m -141.5 142.01 33.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 3.57 108.271 -173.125 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.534 ' HB2' ' HA ' ' A' ' 113' ' ' PHE . 27.5 tp60 -170.72 -133.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.095 . . . . 7.57 110.297 176.733 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 137.75 158.76 7.95 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.521 1.138 . . . . 3.61 110.946 -174.778 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 84.7 138.16 4.02 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 3.91 111.027 -178.853 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.406 ' HB2' HG23 ' A' ' 68' ' ' THR . 18.5 p-10 176.96 103.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 0.777 . . . . 5.47 109.342 -174.909 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 69.3 t80 -71.86 78.83 0.88 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 5.47 111.026 171.172 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . 0.501 ' O ' ' C ' ' A' ' 69' ' ' ARG . 0.2 OUTLIER -98.95 26.96 5.31 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 6.6 110.392 -169.024 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.642 ' O ' ' N ' ' A' ' 71' ' ' ASN . 17.5 tpt180 33.66 77.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 10.39 110.321 173.741 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 71.6 m80 -53.82 80.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 7.11 109.572 -172.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.642 ' N ' ' O ' ' A' ' 69' ' ' ARG . 11.0 t30 -175.38 -48.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 10.47 109.378 179.791 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -148.85 54.45 0.51 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.489 1.118 . . . . 8.16 110.923 -176.093 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 3.1 m 79.86 -53.89 0.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 0.726 . . . . 5.05 110.355 169.511 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 69.27 -136.81 28.72 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.419 1.074 . . . . 3.16 111.057 174.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 75.43 -71.42 1.81 Allowed Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.043 -0.823 . . . . 2.82 111.043 -179.353 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 60.73 -172.74 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 0.759 . . . . 5.7 109.279 174.298 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 3.5 p -141.31 177.68 7.94 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.138 . . . . 2.74 110.005 176.102 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . . . . . . . . . 7.4 pt -79.48 -16.73 13.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 2.71 109.33 -179.617 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 94.1 m-85 -97.95 -8.34 28.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 3.06 110.99 179.158 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 149.17 -106.48 0.33 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.496 1.123 . . . . 2.27 111.003 -178.047 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -108.7 -32.6 7.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 0.76 . . . . 3.38 110.293 175.13 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.2 ptmt -151.9 173.09 15.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 6.02 109.288 -177.687 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 36.4 p90 -160.98 166.72 27.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.582 1.176 . . . . 2.44 111.045 174.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 4.9 pm0 -66.03 178.38 1.14 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 3.17 110.359 -173.584 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 17.6 t0 -99.13 173.88 6.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 3.27 109.294 178.501 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -107.61 -72.76 0.71 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 4.48 110.278 176.199 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -178.67 163.92 1.53 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 2.93 109.244 177.659 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 52.0 m-85 -102.62 47.9 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 2.24 110.984 178.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 47.3 mt -64.11 -27.46 42.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 1.07 109.314 176.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.435 HD22 ' N ' ' A' ' 90' ' ' LEU . 2.8 mm? -81.13 170.61 15.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 2.44 109.225 179.472 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -138.78 179.5 6.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 3.46 109.315 177.856 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . 0.574 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 8.3 m170 -113.98 86.45 2.41 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.451 1.094 . . . . 2.24 109.685 178.295 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -70.34 -32.54 70.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.81 110.388 -172.356 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 158.55 -143.38 9.26 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.575 1.172 . . . . 0.54 110.92 -177.727 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.87 27.2 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.523 1.802 . . . . 0.8 110.947 179.349 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 93.94 43.05 3.94 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.51 1.131 . . . . 1.11 111.013 -173.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 3.6 mm -134.89 114.49 17.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 0.78 . . . . 0.79 109.289 -176.654 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 14.6 tp -82.22 88.26 6.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.574 1.171 . . . . 1.87 109.282 178.733 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . 0.476 ' OG ' ' N ' ' A' ' 100' ' ' MET . 21.4 t -86.02 -173.82 4.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 1.55 110.008 -178.616 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . 0.476 ' N ' ' OG ' ' A' ' 99' ' ' SER . 0.9 OUTLIER -141.45 137.62 32.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.419 1.074 . . . . 2.72 111.016 -170.881 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . 0.417 ' HB2' HG13 ' B' ' 204' ' ' MVA . . . -98.96 140.85 32.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.539 1.149 . . . . 1.59 109.324 -179.456 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 22.8 p-10 -149.07 133.23 17.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.115 . . . . 3.01 109.316 -177.422 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -87.46 50.57 2.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 1.4 109.329 -179.823 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 115.68 -176.86 16.81 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 1.19 111.021 178.016 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 136.98 20.98 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.512 1.796 . . . . 1.99 111.046 -179.367 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 5.5 m120 57.33 30.36 18.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 4.31 109.26 179.816 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 99.0 m -128.88 79.87 1.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 2.71 110.409 177.434 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 71.6 m-80 -113.64 176.12 5.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.148 . . . . 3.83 109.253 -175.881 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -170.76 -79.26 0.05 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.463 1.102 . . . . 2.1 110.971 177.061 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . 0.517 ' O ' ' C ' ' A' ' 111' ' ' GLN . 88.1 p -161.72 -105.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 0.736 . . . . 3.29 110.008 171.468 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.517 ' C ' ' O ' ' A' ' 110' ' ' SER . 72.0 mt-30 29.47 73.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 4.39 110.29 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . 0.454 ' O ' ' HG2' ' A' ' 63' ' ' GLN . 21.8 p90 -92.2 -178.99 5.12 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.529 1.143 . . . . 2.71 111.007 -179.389 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.534 ' HA ' ' HB2' ' A' ' 63' ' ' GLN . 95.6 m-85 -158.89 165.37 34.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 5.25 110.968 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 5.0 mt -109.73 121.58 62.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 1.52 109.259 168.44 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 61.1 m -79.61 83.18 5.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.155 . . . . 1.76 108.351 178.169 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . 0.567 ' O ' ' HB2' ' A' ' 117' ' ' ALA . 91.8 m -78.6 58.33 2.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 1.77 110.525 178.617 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . 0.567 ' HB2' ' O ' ' A' ' 116' ' ' THR . . . 172.62 174.3 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.72 109.262 179.088 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.61 80.18 9.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 3.66 109.286 -178.179 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 39.2 p -87.5 95.74 10.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.86 110.37 177.168 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 30.3 tt0 -86.8 -24.42 25.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 3.48 110.286 -171.279 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 40.4 p90 -88.72 -1.68 58.2 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.939 -1.134 . . . . 0.96 107.939 -170.48 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 64.0 mt -104.94 -11.09 16.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.84 109.32 176.6 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . 0.574 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 13.6 t70 -60.74 -52.03 66.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 2.28 109.328 -171.25 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -98.23 57.02 1.05 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.54 1.15 . . . . 2.44 110.965 -175.333 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -166.66 -52.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 0.747 . . . . 5.37 109.239 -179.299 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.46 ' CE1' ' HN3' ' B' ' 204' ' ' MVA . 85.1 m-70 -96.63 168.69 10.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.6 1.187 . . . . 2.34 109.614 -172.058 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 12.4 t -109.2 143.56 19.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.92 109.302 -170.386 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 5.0 t -122.81 132.15 71.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.86 109.322 172.019 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 52.7 p90 -140.45 17.46 2.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.143 . . . . 3.62 110.91 -172.638 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -166.88 163.55 37.15 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.439 1.087 . . . . 0.7 110.945 -179.25 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 16.9 ttmm -143.01 142.17 31.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 0.781 . . . . 4.41 109.302 175.24 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 42.6 t -74.74 118.29 20.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.83 109.322 -175.622 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -80.36 -60.56 2.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 4.59 109.297 177.584 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 24.6 mt-10 -134.11 157.9 44.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.388 1.055 . . . . 2.98 110.278 176.138 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 108.18 2.47 33.64 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.56 1.162 . . . . 0.86 110.994 178.037 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.45 -39.08 60.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 0.766 . . . . 1.67 110.934 178.028 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 15.6 p-10 -66.19 -34.71 78.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 3.39 109.333 -178.437 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 51.6 mm -69.11 -40.29 80.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 1.38 109.266 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 75.0 t -67.94 -39.84 82.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 1.6 109.313 179.258 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -64.24 -36.76 85.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 4.63 110.334 -178.649 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -71.58 -41.89 68.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 1.98 109.308 178.425 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 29.7 ttp -60.0 -30.48 69.17 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 1.82 111.004 -179.502 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -59.83 -38.2 81.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.158 . . . . 4.74 110.289 -174.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.81 23.34 9.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 6.18 110.29 -171.647 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -128.02 22.12 6.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 4.04 111.008 167.232 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -118.27 -165.32 13.35 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.5 1.125 . . . . 1.67 110.99 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 12.8 t -176.77 171.61 2.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 0.743 . . . . 3.58 109.986 -175.225 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 34.1 ptt-85 -81.23 -7.38 59.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 7.24 110.269 -176.146 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 44.7 p-10 -72.58 -11.33 60.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 3.8 109.262 -176.549 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . 84.66 29.31 29.87 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.512 1.133 . . . . 3.44 110.945 178.594 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -144.0 162.0 37.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.54 0.788 . . . . 3.66 109.278 175.84 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . 0.562 ' O ' ' C ' ' A' ' 153' ' ' SER . 0.1 OUTLIER -151.23 142.41 23.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.464 1.102 . . . . 4.45 110.462 -175.189 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . 0.562 ' C ' ' O ' ' A' ' 152' ' ' THR . 92.8 p 27.16 57.42 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 7.01 109.997 178.121 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.05 -83.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.493 1.12 . . . . 4.39 109.251 179.188 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . 0.414 ' NZ ' ' OD2' ' A' ' 13' ' ' ASP . 7.8 mtmp? -141.63 105.11 4.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 4.49 109.24 -172.476 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 5.4 mt -86.66 108.48 17.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.15 . . . . 1.86 109.282 170.864 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -104.77 156.56 17.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 1.89 110.375 -176.812 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 43.2 mt -94.5 118.78 41.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 2.09 109.334 179.599 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -67.05 -58.88 4.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 1.13 109.339 177.085 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 -178.35 158.08 1.1 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.471 1.107 . . . . 3.02 109.28 176.543 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -142.58 178.78 7.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 2.29 108.335 177.514 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 137.24 76.28 0.07 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 3.01 110.993 167.051 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 23.8 tt0 72.42 144.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 0.785 . . . . 3.26 110.271 155.852 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 9.1 mt -111.96 113.77 26.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.583 1.177 . . . . 1.64 109.311 169.147 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 6.37 110.271 -179.416 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.801 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.439 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.392 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.415 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.665 ' HA ' ' HN1' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.377 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.405 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.714 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 71.5 t -49.23 135.58 6.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.432 1.083 . . . . 1.47 109.33 -171.034 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.408 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 1.67 109.229 -178.043 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.467 0.175 . . . . 8.45 111.035 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 15.8 t 53.95 64.59 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 3.83 109.242 -179.797 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 15.8 m120 -73.5 125.39 90.67 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.421 1.076 . . . . 3.43 109.297 178.772 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 148.97 35.93 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.421 1.748 . . . . 1.72 110.983 174.907 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 20.3 m -127.5 129.61 47.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 1.1 110.358 179.522 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.5 m -103.17 156.23 5.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.76 109.293 -177.679 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 13.8 t80 -116.14 148.95 39.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 3.47 111.021 -168.126 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 47.5 m-85 -156.45 153.63 29.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 3.12 111.0 176.533 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.524 ' C ' HD12 ' A' ' 10' ' ' ILE . 11.3 t70 -138.94 135.43 34.38 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.509 1.131 . . . . 2.26 109.271 177.426 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.558 HD12 ' N ' ' A' ' 10' ' ' ILE . 1.9 mp -103.67 143.22 15.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.155 . . . . 0.99 109.294 -178.345 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -128.81 122.49 30.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.567 1.167 . . . . 0.88 109.254 176.606 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.466 ' CG2' HD23 ' A' ' 17' ' ' LEU . 53.5 t -103.34 97.37 5.51 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.575 1.172 . . . . 1.3 109.323 178.334 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 51.64 84.19 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 2.5 109.286 178.821 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 48.13 39.72 20.13 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.487 1.117 . . . . 1.47 110.944 173.538 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -151.26 121.71 3.69 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.476 0.751 . . . . 2.7 110.313 176.62 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 116.26 4.53 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.445 1.761 . . . . 1.19 110.986 179.673 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.466 HD23 ' CG2' ' A' ' 12' ' ' VAL . 0.2 OUTLIER -68.59 -44.29 74.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 2.2 109.289 -178.769 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 145.39 -161.4 28.18 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.533 1.146 . . . . 1.19 111.01 177.468 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.448 ' NH2' ' OG ' ' A' ' 21' ' ' SER . 3.1 ttt-85 -84.88 142.51 29.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.53 0.783 . . . . 9.82 110.297 -170.344 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 76.1 t -137.5 141.57 39.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 2.53 109.292 166.443 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.448 ' OG ' ' NH2' ' A' ' 19' ' ' ARG . 86.7 p -148.03 150.05 33.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.488 1.118 . . . . 1.77 110.059 179.125 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 16.5 m-85 -130.44 133.19 46.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.17 . . . . 2.17 110.948 177.91 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -93.19 128.07 39.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 4.38 110.233 177.942 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 45.8 mt -101.09 157.11 17.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 2.15 109.332 -171.953 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 16.3 m-85 -105.74 65.48 0.71 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 2.67 111.035 175.775 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -60.33 -29.85 69.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.95 109.308 -177.575 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.3 t70 -61.94 -41.79 98.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.467 1.104 . . . . 2.03 109.334 -178.114 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -87.24 -42.58 12.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 3.68 109.319 -174.104 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -136.37 92.25 15.7 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.118 . . . . 0.99 109.264 -175.627 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -172.94 1.4 Allowed 'Trans proline' 0 C--N 1.361 1.224 0 O-C-N 124.468 1.773 . . . . 3.4 110.937 164.368 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 7.0 ttmt 73.44 -67.32 0.27 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 4.86 109.309 177.7 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 87.5 m -66.69 -53.83 29.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 1.54 110.442 179.047 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.46 -37.85 79.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.095 . . . . 1.06 109.272 178.396 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -63.48 -47.19 82.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.15 . . . . 4.12 110.312 -178.632 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -56.22 -47.05 79.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 3.17 109.296 178.663 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -62.16 -42.91 99.72 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.466 1.104 . . . . 3.34 110.997 -177.731 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 3.6 tmm_? -63.56 -39.42 94.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 4.17 110.311 177.721 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -68.04 -36.13 79.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.99 109.271 -175.503 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.417 HD13 ' HE1' ' A' ' 48' ' ' TYR . 34.5 mt -70.52 -35.61 73.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 1.27 109.332 177.499 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 73.8 m -66.48 -48.8 68.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 2.56 110.043 -177.087 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 6.0 t -85.54 -17.73 35.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 2.36 110.404 -177.775 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 73.37 27.57 67.63 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.478 1.111 . . . . 2.42 110.96 170.376 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . 0.429 ' CG ' ' O ' ' A' ' 43' ' ' GLU . 11.2 pt-20 -78.13 108.91 11.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 0.752 . . . . 7.92 110.319 175.554 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.419 ' HB3' ' O ' ' A' ' 43' ' ' GLU . 10.4 ttpt 82.94 -48.71 0.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.08 . . . . 3.37 109.31 171.828 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . 0.658 ' O ' ' CG ' ' A' ' 46' ' ' PHE . . . -107.73 34.39 5.68 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.449 1.093 . . . . 4.93 110.946 -168.73 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.658 ' CG ' ' O ' ' A' ' 45' ' ' GLY . 38.5 p90 46.7 -174.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 0.755 . . . . 2.85 111.001 174.331 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -151.7 176.99 29.85 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.514 1.134 . . . . 2.62 110.96 -178.574 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.417 ' HE1' HD13 ' A' ' 39' ' ' LEU . 18.4 m-85 -104.98 71.67 0.97 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 8.25 111.004 -174.75 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 10.0 ttmm -97.07 97.06 8.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 2.85 109.285 178.428 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 117.2 -5.03 17.96 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.508 1.13 . . . . 3.06 110.991 178.874 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 35.6 t -61.09 157.74 15.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 4.68 110.01 178.71 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . . . . . . . . . 8.5 m -119.85 149.86 41.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.433 1.083 . . . . 3.77 108.288 -176.652 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 59.0 m-85 -78.81 114.86 18.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.584 1.177 . . . . 7.38 110.959 176.086 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 46.0 p-80 -83.44 -10.06 58.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.098 . . . . 3.56 109.612 -164.462 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 9.4 tpp180 -157.67 126.89 5.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 4.11 110.297 -179.42 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 19.3 mt -135.75 129.69 48.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.98 109.291 176.333 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.403 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 28.1 mt -127.54 125.56 23.86 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.582 1.176 . . . . 1.33 109.273 176.873 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . 0.403 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.4 Cg_endo -75.04 116.66 4.65 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.445 1.761 . . . . 0.85 110.964 179.757 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 87.98 42.59 5.93 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.542 1.152 . . . . 0.78 110.957 176.955 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . . . . . . . . . 15.7 t80 -165.55 -64.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 0.767 . . . . 2.35 110.953 178.082 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.451 ' C ' ' SD ' ' A' ' 61' ' ' MET . 3.9 tmm? -155.28 144.6 21.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 1.52 110.928 -167.453 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . 0.564 ' O ' ' HB2' ' A' ' 63' ' ' GLN . 0.1 OUTLIER -149.76 98.17 2.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 1.99 108.234 -179.901 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.564 ' HB2' ' O ' ' A' ' 62' ' ' CYS . 1.5 tp60 178.68 -154.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.461 1.1 . . . . 8.21 110.311 152.02 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . 144.37 156.14 6.71 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.494 1.121 . . . . 2.39 111.016 -172.134 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . -168.24 95.93 0.12 Allowed Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.953 -0.859 . . . . 2.54 110.953 -176.096 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 33.0 m-20 -108.49 169.08 8.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 0.727 . . . . 5.34 109.308 172.647 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . . . . . . . . . 3.1 t80 -154.08 -45.56 0.09 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 4.94 110.974 -171.069 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -108.15 -12.4 15.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 4.16 110.383 -171.808 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 9.3 tpp180 -163.37 72.35 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 7.01 110.306 -177.315 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 96.5 m-70 -39.09 105.65 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.451 1.095 . . . . 4.11 109.631 173.936 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 8.2 t30 179.9 -46.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 6.79 109.317 -178.562 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 136.48 53.56 0.06 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.478 1.111 . . . . 5.06 111.04 177.29 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.2 t -179.4 -40.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.422 0.719 . . . . 3.7 110.397 -176.553 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . 0.503 ' O ' ' C ' ' A' ' 75' ' ' GLY . . . -42.57 -56.39 4.23 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 2.89 110.983 -175.142 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . 0.503 ' C ' ' O ' ' A' ' 74' ' ' GLY . . . -31.34 121.43 0.15 Allowed Glycine 0 CA--C 1.529 0.932 0 N-CA-C 111.027 -0.829 . . . . 2.24 111.027 -175.245 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 17.7 mmtp -86.79 176.74 7.57 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.414 0.714 . . . . 4.75 109.316 177.838 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . 0.407 ' OG ' ' N ' ' A' ' 78' ' ' ILE . 40.5 t -103.03 -173.08 2.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 1.92 110.02 -177.563 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . 0.407 ' N ' ' OG ' ' A' ' 77' ' ' SER . 0.2 OUTLIER -92.19 -29.53 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 2.93 109.248 -177.679 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 42.5 m-85 -95.11 -9.9 32.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 3.16 110.994 -179.591 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 169.1 -129.73 1.92 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.505 1.128 . . . . 2.99 111.018 179.638 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . . . . . . . . . 21.3 tt0 -93.35 -43.63 8.69 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 0.77 . . . . 3.25 110.318 173.151 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.4 mttp -134.48 175.86 9.14 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 5.08 109.303 176.095 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 10.8 p90 -167.44 159.08 12.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 3.43 111.0 176.416 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -57.06 160.95 3.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 3.46 110.362 -172.277 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -83.49 -173.75 4.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 3.62 109.228 177.484 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 7.0 mm-40 -109.53 -79.33 0.58 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.557 1.161 . . . . 3.3 110.274 178.325 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.7 p30 178.57 170.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 2.11 109.277 -175.949 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 28.3 m-85 -109.92 42.22 1.56 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.085 . . . . 2.32 111.009 178.752 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 76.6 mt -62.75 -33.24 58.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 1.3 109.299 178.309 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.427 HD22 ' N ' ' A' ' 90' ' ' LEU . 3.1 mm? -84.38 176.22 8.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 2.52 109.294 -179.19 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 61.4 pttt -142.51 177.06 8.54 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.435 1.084 . . . . 5.16 109.283 176.554 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . 0.611 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 10.1 m170 -108.2 101.38 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 2.29 109.646 179.887 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 11.6 p -78.74 -39.86 35.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.85 110.366 -177.484 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 170.09 -145.88 9.51 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.493 1.121 . . . . 0.6 110.991 -176.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 164.16 33.88 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.51 1.795 . . . . 0.63 110.987 -179.866 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 72.72 32.0 61.96 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.482 1.114 . . . . 0.98 111.018 -179.049 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 6.0 mm -124.08 133.93 67.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.553 0.796 . . . . 1.13 109.306 -177.202 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -95.38 102.2 13.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 3.25 109.245 -170.36 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 67.3 m -114.66 166.94 11.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 2.5 110.0 -175.922 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -112.41 178.54 4.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 1.58 110.969 -179.521 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . . . . . . . . . . . -139.38 139.98 37.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.75 109.26 173.121 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -148.33 145.35 28.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 3.5 109.294 -175.895 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -97.49 17.47 17.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 1.12 109.372 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . 152.56 179.04 27.81 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.504 1.127 . . . . 1.39 110.99 179.733 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 136.69 20.76 Favored 'Trans proline' 0 C--N 1.362 1.24 0 O-C-N 124.513 1.796 . . . . 1.78 110.988 178.45 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 60.48 26.93 16.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.543 1.152 . . . . 5.22 109.327 178.541 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . . . . . . . . . 1.1 m -118.48 -1.35 11.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 2.81 110.403 176.815 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . . . . . . . . . 4.6 p-10 -76.35 145.92 39.14 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.532 1.145 . . . . 3.75 109.257 -177.314 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . . . . . . . . . . . -135.24 -73.27 0.07 OUTLIER Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.457 1.098 . . . . 2.31 111.01 178.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . 0.438 ' OG ' ' N ' ' A' ' 111' ' ' GLN . 98.9 p -142.91 -107.89 0.13 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 0.764 . . . . 3.47 109.963 175.192 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.715 ' O ' ' CG ' ' A' ' 112' ' ' PHE . 27.2 mm-40 68.23 -70.61 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 4.33 110.299 177.719 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . 0.715 ' CG ' ' O ' ' A' ' 111' ' ' GLN . 18.1 p90 44.51 176.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 3.35 111.012 -176.545 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.522 ' CG ' ' O ' ' A' ' 112' ' ' PHE . 11.4 m-85 173.53 119.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 5.45 110.979 -157.048 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 15.3 mt -94.29 104.93 16.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 1.26 109.293 -172.964 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . . . . . . . . . 24.3 p -61.01 116.63 4.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 2.34 108.352 176.336 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -93.62 14.4 19.07 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.447 1.092 . . . . 1.48 110.438 178.803 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -162.14 171.47 17.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.77 109.306 178.695 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 50.4 tttp -68.72 124.55 23.96 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.453 1.096 . . . . 3.89 109.301 -178.711 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 2.0 p -126.53 97.12 4.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 1.05 110.393 -179.826 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -92.25 -16.65 25.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 4.51 110.38 -169.915 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 35.1 p90 -98.53 2.07 47.18 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.962 -1.125 . . . . 1.56 107.962 -174.549 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . 0.464 HD22 ' HN2' ' B' ' 204' ' ' MVA . 44.5 mt -116.32 1.79 13.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.93 109.322 177.83 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . 0.611 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 12.9 t70 -59.19 -57.63 12.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 2.8 109.276 -171.083 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . -93.63 64.65 1.82 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.57 1.169 . . . . 2.0 111.004 -171.596 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -175.02 -49.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 0.752 . . . . 6.44 109.28 -177.236 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.665 ' NE2' ' HN2' ' B' ' 204' ' ' MVA . 0.3 OUTLIER -77.88 -21.62 51.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 3.73 109.583 -166.241 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . . . . . . . . . 3.6 t 64.81 131.62 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.506 1.129 . . . . 0.9 109.269 178.045 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . 0.4 ' CG2' ' NE2' ' A' ' 92' ' ' HIS . 4.1 t -120.98 135.67 60.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.59 109.302 177.784 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 34.4 p90 -146.94 26.36 1.11 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 3.43 111.0 -173.519 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . 171.16 -178.74 43.4 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.505 1.128 . . . . 0.83 111.0 177.119 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -153.86 161.74 41.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 0.762 . . . . 3.65 109.276 178.458 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 21.6 t -89.9 139.69 17.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.444 1.09 . . . . 0.73 109.337 -174.69 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 31.3 ttpt -135.72 98.61 3.96 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.478 1.111 . . . . 3.11 109.318 -179.32 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 25.6 mt-10 63.45 100.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 2.73 110.335 178.946 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 152.9 -22.47 0.8 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.49 1.119 . . . . 0.79 111.042 -172.353 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 72.0 mmm -47.83 -35.24 9.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.566 0.803 . . . . 2.67 110.979 178.54 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.7 t30 -62.27 -41.31 98.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 3.18 109.254 -178.773 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 28.7 mm -69.96 -35.85 66.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 1.49 109.263 -179.133 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 61.4 t -67.42 -37.88 79.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.419 1.074 . . . . 1.13 109.306 177.569 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 10.6 tp10 -68.45 -36.67 79.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.424 1.077 . . . . 3.81 110.272 -178.538 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -58.75 -45.36 89.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.092 . . . . 1.17 109.31 -175.924 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . . . . . . . . . 10.6 ptt? -83.45 -14.78 51.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 1.65 110.977 -177.182 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -73.72 -40.02 63.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 2.41 110.266 176.691 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -76.99 -4.87 46.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 7.86 110.274 -174.601 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -99.28 2.9 45.94 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.427 1.079 . . . . 2.8 111.022 178.773 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -93.67 -155.17 31.65 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.445 1.091 . . . . 1.5 110.942 -179.841 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 96.2 p -142.72 -79.08 0.23 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 0.753 . . . . 4.08 109.999 -179.252 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 8.5 ptt85 -175.34 -56.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 7.07 110.255 170.43 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 4.9 p-10 -104.36 9.83 35.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 5.1 109.263 -174.321 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . 0.513 ' O ' ' CB ' ' A' ' 151' ' ' LYS . . . -116.53 -47.91 0.48 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.553 1.158 . . . . 2.85 110.994 -164.564 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . 0.513 ' CB ' ' O ' ' A' ' 150' ' ' GLY . 0.0 OUTLIER 85.55 126.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.563 0.802 . . . . 4.18 109.336 -171.834 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . . . . . . . . . 30.4 p 46.78 -166.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 2.77 110.399 173.821 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 71.9 p -155.51 22.56 0.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.17 . . . . 3.24 110.047 169.803 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 33.2 mttm -155.34 -97.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 4.4 109.298 -175.154 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 39.6 ttpt -164.02 87.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 4.82 109.31 -176.443 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . . . . . . . . . 12.5 mt -108.96 116.06 51.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 1.69 109.35 -179.196 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 30.3 p -132.93 165.35 24.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 1.53 110.41 -177.244 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . . . . . . . . . 86.6 mt -81.56 131.95 32.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.501 1.126 . . . . 1.43 109.269 176.242 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -83.3 -50.03 8.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.87 109.313 -176.484 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -157.7 168.84 26.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 3.8 109.348 -177.49 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 33.9 m -137.69 173.44 11.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.562 1.164 . . . . 1.77 108.246 -178.703 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 168.13 -166.42 39.46 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.541 1.151 . . . . 1.52 110.949 177.259 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 43.7 tt0 -137.58 128.48 27.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 0.762 . . . . 3.56 110.354 177.452 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 10.8 mt -90.31 61.77 5.16 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.621 1.2 . . . . 2.14 109.25 177.768 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 21.4 tt0 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.577 1.173 . . . . 6.23 110.311 -177.291 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.839 ' C ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.427 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.42 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.402 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.407 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.798 ' HA ' ' HN1' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.393 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.432 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.713 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 67.1 t -50.31 136.14 8.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.442 1.088 . . . . 1.31 109.314 -171.573 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.424 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 1.52 109.437 -179.424 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 16.0 ptm . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.526 0.203 . . . . 11.47 110.999 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 93.2 t -129.88 142.26 44.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.506 1.129 . . . . 4.64 109.289 -179.905 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 30.8 m120 -138.75 148.77 59.69 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 2.74 109.289 -179.516 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 147.68 34.49 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.468 1.772 . . . . 1.48 110.978 177.62 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 37.5 m -118.78 148.72 42.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 1.11 110.447 -176.147 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.4 HG11 ' HG3' ' A' ' 37' ' ' ARG . 24.9 m -127.92 164.57 29.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 1.47 109.31 -179.511 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 40.2 p90 -128.52 150.58 50.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 2.25 111.004 -178.732 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -138.67 116.85 11.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.426 1.079 . . . . 3.48 110.988 -179.04 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -94.33 127.5 40.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 2.11 109.272 -178.494 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.483 HG21 ' SD ' ' A' ' 142' ' ' MET . 21.8 mm -109.41 143.44 19.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.58 109.295 -176.173 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -134.82 120.66 19.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.87 109.308 173.521 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 67.1 t -92.0 91.6 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 1.56 109.298 -179.364 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 51.13 88.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 3.87 109.35 -177.371 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 44.26 45.24 8.03 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.473 1.108 . . . . 1.76 111.038 177.127 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -153.74 97.92 2.67 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.502 0.766 . . . . 5.03 110.278 178.214 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 112.24 3.51 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.435 1.755 . . . . 1.28 110.956 -178.603 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -72.11 -45.87 58.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.432 1.082 . . . . 1.96 109.255 179.023 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 160.63 -174.35 37.29 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.558 1.161 . . . . 0.68 111.032 178.805 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -104.77 128.13 52.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 0.794 . . . . 5.01 110.287 -176.212 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 21.5 t -100.62 155.38 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.589 1.181 . . . . 2.11 109.296 -178.179 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 22.7 m -123.87 139.16 54.24 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.581 1.176 . . . . 1.52 110.048 176.089 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 -133.58 131.45 39.7 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 2.14 111.044 -178.456 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 33.3 mt-10 -91.19 152.41 20.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 2.08 110.25 175.676 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -139.76 106.69 5.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 2.72 109.326 -178.563 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 55.9 m-85 -69.21 82.02 0.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.58 1.175 . . . . 2.26 111.027 -174.745 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -84.55 50.69 1.94 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 2.09 109.296 177.744 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -113.14 -50.74 2.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 2.96 109.361 -179.584 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.7 ptpp? -115.26 -7.88 12.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.133 . . . . 3.26 109.32 -175.489 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.887 HG11 ' CE1' ' A' ' 129' ' ' PHE . 4.8 m -138.0 64.77 42.6 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 1.31 109.301 -178.705 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -40.71 0.81 Allowed 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.479 1.778 . . . . 2.46 111.041 -174.147 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . . . . . . . . . 36.7 mmtm -56.04 -53.37 57.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 5.38 109.327 -174.917 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 32.9 m -69.31 -43.98 72.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 1.65 110.415 -177.525 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.81 -55.23 32.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.417 1.073 . . . . 0.79 109.303 -174.535 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.1 tt0 -66.56 -51.01 61.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 3.83 110.304 -175.161 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 9.5 t30 -46.69 -46.62 20.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 3.0 109.274 -178.195 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -80.43 -41.14 25.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.438 1.087 . . . . 7.81 110.986 -174.36 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.4 ' HG3' HG11 ' A' ' 6' ' ' VAL . 34.5 ttm105 -58.0 -28.79 64.74 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.566 1.167 . . . . 6.08 110.245 -179.179 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -58.69 -27.89 65.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 1.27 109.216 -176.383 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.469 HD23 ' CE2' ' A' ' 46' ' ' PHE . 18.6 mt -56.2 -35.94 67.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.96 109.314 -177.082 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 22.8 t -70.08 -35.94 74.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 2.83 109.978 -177.33 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.591 HG23 ' O ' ' A' ' 41' ' ' THR . 7.9 t -113.97 42.01 2.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 2.45 110.347 -176.03 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . -79.78 58.63 4.5 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.475 1.11 . . . . 3.37 111.06 -172.937 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 62.8 mm-40 -92.99 80.17 4.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 0.739 . . . . 8.38 110.266 168.914 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 15.6 ptmt -167.06 -41.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 4.69 109.295 -169.011 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 173.75 -40.05 0.14 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.647 1.217 . . . . 4.13 111.001 178.77 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.582 ' CD1' ' C ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -112.56 -164.89 0.95 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 0.764 . . . . 5.29 111.003 -178.003 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.573 ' N ' ' CG ' ' A' ' 46' ' ' PHE . . . 119.9 145.54 7.51 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.535 1.147 . . . . 2.83 110.979 -178.5 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . . . . . . . . . 12.1 m-85 -51.77 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 0.742 . . . . 6.52 110.998 -179.209 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 2.7 ttmt 43.06 76.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 5.27 109.286 179.902 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.438 ' O ' ' C ' ' A' ' 51' ' ' SER . . . 116.24 -44.55 1.44 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.467 1.105 . . . . 4.04 111.032 -178.277 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . 0.438 ' C ' ' O ' ' A' ' 50' ' ' GLY . 38.1 t 34.65 -143.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.765 . . . . 5.02 110.038 -176.019 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 52' ' ' CYS . . . . . 0.449 ' O ' ' HB2' ' A' ' 53' ' ' PHE . 3.8 p 168.86 -34.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 4.6 108.358 177.819 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.449 ' HB2' ' O ' ' A' ' 52' ' ' CYS . 5.9 m-85 67.26 161.02 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.542 1.151 . . . . 7.5 111.004 -176.551 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 54' ' ' HIS . . . . . . . . . . . . . 2.4 m170 -90.78 -66.25 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 3.08 109.646 -167.063 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.54 151.45 35.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 4.66 110.296 -173.781 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 56' ' ' ILE . . . . . . . . . . . . . 28.9 mt -129.24 147.97 33.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 1.11 109.332 -178.766 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.43 ' HA ' ' HD3' ' A' ' 58' ' ' PRO . 3.7 mt -133.78 140.06 35.42 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 1.36 109.284 172.732 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 57' ' ' ILE . 18.3 Cg_endo -75.04 106.96 2.37 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.528 1.804 . . . . 1.09 110.956 -179.906 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 90.26 46.44 4.11 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.522 1.139 . . . . 1.04 111.004 174.12 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 60' ' ' PHE . . . . . 0.41 ' CD2' ' SD ' ' A' ' 61' ' ' MET . 1.5 t80 -152.3 -65.91 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 0.789 . . . . 2.2 110.994 173.927 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.41 ' SD ' ' CD2' ' A' ' 60' ' ' PHE . 0.0 OUTLIER -170.93 168.77 6.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 1.65 111.009 -172.909 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 62' ' ' CYS . . . . . . . . . . . . . 94.5 m -123.45 101.94 7.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 1.81 108.284 171.578 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 54.1 tp60 -88.69 123.38 33.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.424 1.078 . . . . 5.59 110.296 -175.061 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 64' ' ' GLY . . . . . . . . . . . . . . . -159.2 158.66 29.71 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.483 1.114 . . . . 3.28 111.015 179.663 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 138.61 82.47 0.09 OUTLIER Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.95 -0.86 . . . . 3.42 110.95 176.308 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 28.5 t0 -166.65 129.6 1.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 0.76 . . . . 5.41 109.298 178.754 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.511 ' CG ' ' O ' ' A' ' 67' ' ' PHE . 36.4 t80 -131.7 19.21 4.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.464 1.103 . . . . 5.59 110.973 -167.733 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 68' ' ' THR . . . . . . . . . . . . . 15.3 p -144.51 -88.56 0.11 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 4.32 110.401 178.185 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 8.6 mtt85 -68.65 -25.77 64.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.148 . . . . 8.2 110.256 -168.469 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 6.3 m-70 55.91 49.87 15.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.458 1.099 . . . . 3.88 109.55 -176.663 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 51.5 p-10 -124.64 14.58 8.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 6.87 109.24 -176.202 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 105.46 -11.16 46.89 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.485 1.115 . . . . 4.83 110.973 177.862 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.458 ' OG1' ' N ' ' A' ' 74' ' ' GLY . 58.2 p -134.36 -80.4 0.45 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 0.768 . . . . 3.84 110.412 178.941 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . 0.458 ' N ' ' OG1' ' A' ' 73' ' ' THR . . . 47.21 80.67 0.05 OUTLIER Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.51 1.131 . . . . 3.43 111.054 169.269 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . 84.95 168.28 44.4 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 111.011 -0.836 . . . . 3.18 111.011 172.936 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.436 ' N ' ' HA ' ' A' ' 81' ' ' GLU . 0.0 OUTLIER -118.19 -68.88 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 0.719 . . . . 9.73 109.32 173.27 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . 0.591 ' OG ' HG23 ' A' ' 78' ' ' ILE . 37.8 t -177.71 -128.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.446 1.091 . . . . 5.28 110.019 -170.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 78' ' ' ILE . . . . . 0.591 HG23 ' OG ' ' A' ' 77' ' ' SER . 1.2 pt -90.12 -9.63 10.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 2.55 109.297 -169.505 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 79' ' ' TYR . . . . . . . . . . . . . 12.8 m-85 -124.66 16.77 8.79 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 3.97 110.983 -168.519 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 128.7 -133.17 7.53 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.548 1.155 . . . . 3.08 111.007 167.18 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 81' ' ' GLU . . . . . 0.436 ' HA ' ' N ' ' A' ' 76' ' ' LYS . 26.0 tt0 -128.1 0.86 5.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 0.768 . . . . 4.57 110.291 -175.088 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.14 166.12 1.52 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 4.39 109.326 176.831 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 83' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -172.03 175.51 3.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 2.42 111.06 177.626 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -71.04 169.31 15.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 1.182 . . . . 3.08 110.349 -177.465 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -101.28 163.63 12.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 2.96 109.306 177.589 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 22.4 mt-10 -92.19 -45.44 8.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.425 1.078 . . . . 3.9 110.307 -173.645 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 6.0 p30 172.09 178.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 2.19 109.296 -175.255 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 88' ' ' PHE . . . . . . . . . . . . . 70.4 m-85 -128.55 45.27 2.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 2.07 110.951 175.067 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 49.4 mt -67.85 -30.08 47.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 1.08 109.294 -176.302 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.414 HD22 ' H ' ' A' ' 90' ' ' LEU . 1.7 mm? -80.59 176.95 9.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 2.9 109.33 -176.621 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 15.0 mtpp -141.73 -178.63 5.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 3.19 109.337 -178.297 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 92' ' ' HIS . . . . . 0.443 ' CD2' ' HA ' ' A' ' 123' ' ' ASP . 6.1 m-70 -111.11 94.17 4.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.378 1.049 . . . . 2.4 109.596 177.776 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -66.79 -44.5 81.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.82 110.385 -177.162 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 165.64 -133.04 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.599 1.187 . . . . 0.56 111.038 -179.103 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 95' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 128.6 11.61 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.549 1.815 . . . . 0.7 111.03 179.607 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 102.35 36.65 3.52 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.12 . . . . 0.85 111.015 173.779 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 97' ' ' ILE . . . . . . . . . . . . . 1.1 tp -121.75 132.0 71.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.573 0.807 . . . . 1.93 109.264 176.044 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.2 tt -92.09 100.14 12.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 2.16 109.251 -179.679 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 30.0 t -105.47 168.76 8.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 2.0 109.99 -176.482 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 100' ' ' MET . . . . . . . . . . . . . 91.0 mmm -105.1 140.41 38.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 2.09 111.008 -179.3 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 101' ' ' ALA . . . . . 0.657 ' O ' ' CB ' ' A' ' 102' ' ' ASN . . . -94.63 -140.82 0.24 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 2.23 109.286 -177.583 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 102' ' ' ASN . . . . . 0.657 ' CB ' ' O ' ' A' ' 101' ' ' ALA . 8.6 t-20 104.3 163.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 5.97 109.29 167.929 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -124.23 22.49 8.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 2.43 109.309 -165.704 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 104' ' ' GLY . . . . . . . . . . . . . . . -177.72 170.8 43.3 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.498 1.124 . . . . 1.55 111.004 178.212 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 105' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 142.21 27.53 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.563 1.823 . . . . 1.73 111.0 176.976 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 26.5 m-20 51.09 37.52 18.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 3.21 109.348 172.834 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 107' ' ' THR . . . . . 0.441 ' O ' HG22 ' A' ' 107' ' ' THR . 1.9 m -127.17 1.13 6.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 2.6 110.374 -173.87 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 108' ' ' ASN . . . . . 0.434 ' HA ' ' ND2' ' A' ' 102' ' ' ASN . 35.9 t-20 -86.45 141.9 28.79 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.535 1.147 . . . . 4.84 109.293 -172.697 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 109' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 110' ' ' SER . . . -164.48 114.55 0.6 Allowed Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.502 1.127 . . . . 3.52 110.977 172.554 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 110' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 109' ' ' GLY . 1.5 t 81.21 -54.28 0.29 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 3.46 109.944 176.702 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -53.24 99.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 4.73 110.299 -177.867 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 112' ' ' PHE . . . . . . . . . . . . . 16.0 p90 -100.02 175.74 5.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 4.18 111.034 177.454 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.471 ' CD1' ' C ' ' A' ' 113' ' ' PHE . 0.3 OUTLIER -153.52 101.62 2.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.425 1.078 . . . . 6.15 111.029 -177.397 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 114' ' ' ILE . . . . . . . . . . . . . 17.0 mt -90.06 141.01 14.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 1.5 109.351 179.931 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 115' ' ' CYS . . . . . 0.427 ' SG ' ' CZ ' ' A' ' 113' ' ' PHE . 35.0 m -98.28 135.97 39.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.29 108.304 179.557 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 74.6 p -116.19 15.47 15.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 2.12 110.427 175.368 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 117' ' ' ALA . . . . . . . . . . . . . . . -173.33 173.64 3.49 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.129 . . . . 1.2 109.264 -174.545 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 118' ' ' LYS . . . . . . . . . . . . . 7.9 tptp -61.68 114.01 3.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.13 . . . . 3.56 109.315 -177.375 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 119' ' ' THR . . . . . . . . . . . . . 1.2 p -133.33 54.93 1.92 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 1.52 110.399 179.754 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 7.4 pt-20 -89.99 6.49 41.97 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 3.81 110.241 -172.088 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 121' ' ' TRP . . . . . . . . . . . . . 8.5 p90 -87.21 -12.23 47.43 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.53 1.144 . . . . 1.83 107.968 173.058 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 122' ' ' LEU . . . . . . . . . . . . . 70.5 mt -98.27 -7.04 29.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.21 109.292 176.21 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 123' ' ' ASP . . . . . 0.443 ' HA ' ' CD2' ' A' ' 92' ' ' HIS . 10.8 t70 -67.22 129.24 39.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 3.05 109.297 -177.273 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 124' ' ' GLY . . . . . . . . . . . . . . . 93.69 -14.33 65.53 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.513 1.133 . . . . 1.84 111.004 178.316 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 125' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.56 -0.51 18.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 0.763 . . . . 7.13 109.327 -179.305 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . . . . . . . . . 81.3 m-70 -146.35 159.0 43.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 2.62 109.663 -176.635 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 127' ' ' VAL . . . . . 0.529 HG11 ' CE2' ' A' ' 129' ' ' PHE . 5.8 t -96.67 153.78 3.69 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.552 0 O-C-N 124.503 1.127 . . . . 1.06 109.334 -176.836 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 128' ' ' VAL . . . . . . . . . . . . . 22.1 t -137.28 92.72 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.71 109.308 175.949 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.887 ' CE1' HG11 ' A' ' 29' ' ' VAL . 20.1 m-30 -114.02 46.3 1.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 7.93 110.994 174.221 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . -175.1 171.25 44.42 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.54 1.15 . . . . 1.01 110.953 175.912 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 131' ' ' LYS . . . . . . . . . . . . . 28.7 tttm -156.92 150.64 24.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.602 0.825 . . . . 2.78 109.263 -177.493 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 132' ' ' VAL . . . . . . . . . . . . . 34.2 t -90.71 142.04 13.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.155 . . . . 1.1 109.307 178.813 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 133' ' ' LYS . . . . . . . . . . . . . 59.9 tttp -138.87 88.52 2.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 4.23 109.327 178.587 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 134' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 68.71 151.11 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 2.8 110.309 -179.89 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 135' ' ' GLY . . . . . . . . . . . . . . . 89.83 4.36 72.63 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.478 1.111 . . . . 1.07 111.027 -179.903 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 136' ' ' MET . . . . . . . . . . . . . 26.8 ptm -71.28 -17.82 62.45 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.517 0.775 . . . . 1.73 111.029 -179.385 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 137' ' ' ASN . . . . . . . . . . . . . 9.1 p-10 -72.47 -22.92 60.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 3.37 109.323 -179.137 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 138' ' ' ILE . . . . . . . . . . . . . 1.8 mp -75.51 -34.86 30.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 1.13 109.32 173.919 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 139' ' ' VAL . . . . . . . . . . . . . 92.7 t -69.3 -36.37 72.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 1.46 109.255 176.163 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 140' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -71.07 -32.56 69.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 3.56 110.297 178.553 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 141' ' ' ALA . . . . . . . . . . . . . . . -57.79 -45.29 86.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 1.23 109.341 175.448 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 142' ' ' MET . . . . . 0.483 ' SD ' HG21 ' A' ' 10' ' ' ILE . 57.1 mtp -58.48 -43.03 88.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.158 . . . . 1.62 110.934 177.521 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 143' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -58.58 -44.72 89.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 2.73 110.339 177.028 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 144' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.77 -38.22 69.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 6.26 110.326 -176.439 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 145' ' ' PHE . . . . . . . . . . . . . 32.1 m-85 -82.83 -18.9 38.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 2.88 111.04 -178.611 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -66.76 171.33 30.72 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.529 1.143 . . . . 1.41 111.035 -177.474 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 147' ' ' SER . . . . . . . . . . . . . 98.6 p -126.42 162.22 26.08 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.492 0.76 . . . . 3.85 109.999 179.624 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 148' ' ' ARG . . . . . . . . . . . . . 49.6 ptt85 -66.86 -21.25 66.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 7.44 110.247 -172.435 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 149' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -107.87 -56.19 2.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.57 1.169 . . . . 4.25 109.274 -171.049 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . -150.27 74.9 0.26 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.517 1.135 . . . . 3.47 111.016 -163.174 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 151' ' ' LYS . . . . . . . . . . . . . 1.2 ptpp? 61.81 -179.52 0.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 0.742 . . . . 4.17 109.4 156.211 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 152' ' ' THR . . . . . 0.601 HG21 HD11 ' A' ' 156' ' ' ILE . 18.4 p -65.72 168.65 7.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.474 1.109 . . . . 2.44 110.391 -174.698 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 153' ' ' SER . . . . . . . . . . . . . 28.3 m -93.99 39.25 1.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.636 1.21 . . . . 3.79 109.909 177.56 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 154' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.15 -103.7 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 4.12 109.354 177.405 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 155' ' ' LYS . . . . . . . . . . . . . 2.8 ttpp -167.85 165.5 13.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.132 . . . . 6.27 109.322 176.129 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 156' ' ' ILE . . . . . 0.601 HD11 HG21 ' A' ' 152' ' ' THR . 9.0 mm -122.73 140.67 45.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 2.04 109.317 174.949 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 157' ' ' THR . . . . . . . . . . . . . 16.5 p -144.46 134.51 24.04 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.43 1.081 . . . . 1.53 110.432 176.6 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 158' ' ' ILE . . . . . 0.433 HD12 ' CB ' ' A' ' 51' ' ' SER . 28.1 mt -72.38 142.35 15.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 1.8 109.296 169.23 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 159' ' ' ALA . . . . . . . . . . . . . . . -90.55 -51.74 5.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 1.35 109.326 176.953 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 160' ' ' ASP . . . . . . . . . . . . . 6.0 p-10 -170.06 159.69 7.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 3.81 109.333 179.162 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 161' ' ' CYS . . . . . . . . . . . . . 64.1 m -141.88 165.3 27.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 2.22 108.318 -179.473 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 162' ' ' GLY . . . . . . . . . . . . . . . 177.61 -167.97 39.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.458 1.099 . . . . 1.33 111.018 178.031 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 163' ' ' GLN . . . . . . . . . . . . . 33.0 tt0 -116.48 138.02 51.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 0.748 . . . . 3.08 110.291 -177.252 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 164' ' ' LEU . . . . . . . . . . . . . 33.8 mt -79.43 73.58 6.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 2.27 109.286 179.043 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 165' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 5.05 110.27 -179.472 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' B' B ' 201' ' ' DAL . . . . . 0.849 ' O ' ' HN1' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 202' ' ' MLE . . . . . 1.402 ' CN ' ' N ' ' B' ' 202' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 203' ' ' MLE . . . . . 1.429 ' CN ' ' N ' ' B' ' 203' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 204' ' ' MVA . . . . . 1.429 ' CN ' ' N ' ' B' ' 204' ' ' MVA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 205' ' ' BMT . . . . . 1.412 ' N ' ' CN ' ' B' ' 205' ' ' BMT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 206' ' ' ABA . . . . . 0.671 ' C ' ' CN ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 207' ' ' SAR . . . . . 1.387 ' CN ' ' N ' ' B' ' 207' ' ' SAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 208' ' ' MLE . . . . . 1.405 ' CN ' ' N ' ' B' ' 208' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 209' ' ' VAL . . . . . 0.675 ' HA ' ' HN1' ' B' ' 210' ' ' MLE . 48.1 t -72.63 137.27 23.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 2.59 109.316 -173.959 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 210' ' ' MLE . . . . . 1.432 ' CN ' ' N ' ' B' ' 210' ' ' MLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 211' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 2.85 109.269 179.258 . . . . . . . . 0 0 . 1 stop_ save_