data_1buj_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 1buj _Structure_validation_residue.Date_analyzed 2016-10-06 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' ' ' ILE . . . . . . . . . . . . . 10.3 mm . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 33.1 p-10 -159.17 43.08 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -169.148 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.1 p -118.77 165.71 13.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.427 171.18 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 53.8 m-85 -60.73 -49.27 78.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 111.024 -177.814 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -71.14 -37.86 72.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.761 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.08 -48.36 47.71 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.507 1.129 . . . . 0.0 110.963 -168.926 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 73.9 t -69.85 -40.4 78.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 0.776 . . . . 0.0 109.303 -178.667 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.56 -37.43 78.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.515 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.08 -49.1 75.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.435 1.084 . . . . 0.0 109.291 179.636 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -59.02 -41.12 86.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 110.989 -176.607 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.4 mt -57.07 -58.78 6.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 176.393 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.6 mm -54.42 -43.53 63.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 -175.036 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.92 -62.97 1.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.282 -167.081 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 41.1 m-85 -90.6 -11.61 39.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -169.597 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 28.3 ttmt 67.39 39.6 2.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 -177.468 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 19.3 ptt85 -163.79 169.46 18.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 169.785 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.6 mt -65.74 169.31 6.73 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 168.033 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 163.74 34.73 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.491 1.785 . . . . 0.0 110.994 161.199 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -90.5 2.06 56.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -166.616 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 33.8 p-10 -83.42 -14.25 53.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.172 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 8.3 m-30 -94.88 107.06 19.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 176.367 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 22.8 pt -90.64 172.18 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 169.447 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.4 p -91.45 170.14 10.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.402 -179.898 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 66.3 mttm -57.0 -43.68 82.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 177.61 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.9 m -59.5 -36.08 75.37 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.502 1.126 . . . . 0.0 109.95 -173.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 44.3 mm-40 -75.0 -45.4 42.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.337 -174.651 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -53.65 -45.23 70.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.297 173.768 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.3 -39.64 95.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.987 -175.341 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.51 -36.98 85.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 178.467 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 40.1 mt -75.04 -12.08 60.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.157 . . . . 0.0 109.315 -179.059 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.87 4.52 21.12 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.112 . . . . 0.0 110.982 164.823 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.4 t90 -60.03 142.99 53.02 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.04 -1.096 . . . . 0.0 108.04 177.6 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 40.4 t -130.45 135.1 61.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 169.853 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -69.95 -37.94 75.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 109.286 -170.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 23.5 m -61.15 -35.03 76.0 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 109.985 177.913 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.7 ttpt -78.01 -167.36 0.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.123 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -79.88 -148.23 4.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.522 1.139 . . . . 0.0 111.039 -164.032 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.2 p-10 -76.66 166.27 23.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 0.782 . . . . 0.0 109.327 -165.062 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 14.7 tp -67.96 -56.44 9.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.332 -172.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.89 -29.24 19.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 109.284 -165.138 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -53.38 -49.7 66.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.276 -177.646 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 60.9 t -96.07 -38.67 8.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -171.927 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -128.44 86.37 57.95 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 178.888 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 151.29 39.56 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.501 1.79 . . . . 0.0 111.023 -176.181 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 83.71 10.33 81.56 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.551 1.157 . . . . 0.0 111.009 174.347 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.1 mptm? -128.97 148.41 50.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 0.776 . . . . 0.0 109.327 -169.525 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 4.2 m -125.94 174.63 8.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.957 159.483 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.1 mm -84.42 135.89 23.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.332 169.54 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -172.96 163.32 35.03 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.516 1.135 . . . . 0.0 111.04 162.64 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.31 9.35 67.25 Favored Glycine 0 CA--C 1.531 1.039 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -177.585 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -96.25 157.06 16.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 109.287 178.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 94.1 t -80.56 144.24 10.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.255 -161.191 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 56.7 t80 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 111.017 177.512 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.9 mt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.138 0 O-C-N 124.538 1.809 . . . . 0.0 110.988 -174.658 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 16.3 ttm-85 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 15.3 m -103.82 157.55 17.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.393 -176.466 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 72.3 m95 -137.34 145.63 43.58 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 108.002 -166.238 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 87.9 mtt-85 -135.1 148.65 49.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 171.697 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -112.87 165.03 12.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 110.272 -175.651 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.89 151.17 23.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 175.307 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 50.8 m-20 -73.99 151.77 40.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 109.326 -174.838 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.4 mm -124.82 128.87 73.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 165.192 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 177.92 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -59.34 122.77 14.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 160.91 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -150.2 163.54 37.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 110.327 -162.907 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 tt -140.31 132.1 27.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 109.324 178.477 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 4.3 t -124.58 131.26 72.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 -174.429 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 47.6 p90 -130.29 149.82 51.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 111.044 -179.173 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 89.3 p -89.94 171.77 9.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.024 -175.706 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 50.8 m -58.29 -41.62 84.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 110.021 177.54 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 4.0 p30 -94.06 13.0 24.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 -175.556 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 33.1 m95 71.32 57.1 0.19 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 108.011 161.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.6 mt -108.85 123.06 48.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 158.78 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 57.3 mt -110.7 134.65 52.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.264 -160.43 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 72.7 m-85 -136.26 141.29 43.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.965 174.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.65 164.58 12.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.297 -178.615 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.4 t -154.16 150.78 28.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.425 172.687 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 13.1 p -116.06 -3.53 12.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.375 169.668 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -115.62 11.16 15.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.335 -163.413 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 44.9 t60 56.75 71.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.611 178.771 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.9 m-30 56.36 43.85 25.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.162 . . . . 0.0 111.026 166.117 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.28 -55.67 2.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 161.159 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 18.3 p -133.35 141.65 48.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 110.393 176.784 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 58.8 m-85 -111.29 162.0 15.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 53.4 m -140.73 132.0 26.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 0.0 110.417 168.817 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 33.8 ptt180 -70.25 141.07 52.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.327 -177.8 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.546 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.3 OUTLIER -119.74 -38.77 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 175.008 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . 0.546 ' C ' ' O ' ' A' ' 108' ' ' ILE . 9.3 ptm85 . . . . . 0 C--O 1.25 1.114 0 CA-C-O 116.997 -1.478 . . . . 0.0 110.27 163.826 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.6 mm . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 33.8 p-10 -159.2 39.83 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 -174.853 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 54.0 p -113.85 167.1 10.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 110.419 176.881 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 59.0 m-85 -63.36 -46.5 86.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 110.98 -179.32 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -73.18 -36.93 66.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 109.32 -178.315 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -70.32 -52.12 18.86 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.508 1.13 . . . . 0.0 110.983 -171.778 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.1 t -64.38 -40.24 88.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 0.736 . . . . 0.0 109.303 -178.695 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.75 -42.43 64.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.098 . . . . 0.0 109.33 -179.543 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.26 -48.12 71.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 109.245 -178.057 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -62.31 -31.71 72.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 111.006 -170.181 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.6 mt -55.61 -56.63 18.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 177.373 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -64.35 -37.71 80.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 -177.469 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 -70.79 -62.19 1.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.343 -167.411 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 96.0 m-85 -94.31 -2.7 51.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.982 -174.282 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.5 tppt? 69.59 31.83 3.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.339 177.073 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.7 ptt180 -172.55 177.43 2.98 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.3 172.187 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 55.2 mt -61.39 167.79 3.76 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 171.633 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 164.29 33.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.493 1.786 . . . . 0.0 111.005 162.637 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -90.45 4.47 50.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -166.816 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 29.0 p-10 -77.79 -15.46 59.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 177.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -98.15 123.05 42.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 111.006 176.118 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.0 pt -104.19 168.15 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.297 165.165 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 p -85.81 167.67 14.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.39 -178.575 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 59.8 mtpt -54.67 -45.2 73.84 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 176.527 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.1 m -58.46 -36.8 74.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.993 -172.883 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 32.9 mm-40 -72.61 -46.75 52.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.333 -175.012 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -59.26 -41.65 89.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 177.672 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.51 -39.58 81.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.137 . . . . 0.0 110.011 -172.829 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.38 -38.16 73.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 109.34 177.51 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 42.0 mt -74.72 -19.81 60.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -177.697 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.88 15.22 8.06 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 167.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 28.0 t90 -63.37 143.9 57.42 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 169.202 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 11.2 t -130.31 141.9 45.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.274 168.86 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -83.49 60.21 5.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.251 -179.337 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 26.8 t -175.47 -49.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.023 -172.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 17.7 ptpt -139.35 150.15 45.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.154 . . . . 0.0 109.289 -179.102 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 69.26 98.83 0.04 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 -173.008 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.2 p-10 -63.82 164.47 10.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 0.764 . . . . 0.0 109.317 -175.011 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 20.7 tp -65.49 -60.08 3.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -166.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.57 -30.4 20.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 -168.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.4 tt0 -58.5 -48.27 81.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.092 . . . . 0.0 110.288 -176.873 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 95.0 t -93.43 -35.58 6.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 109.337 -169.422 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -134.08 86.59 36.68 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.683 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 154.99 43.06 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.507 1.793 . . . . 0.0 110.987 -173.755 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 78.35 1.12 80.56 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.475 1.109 . . . . 0.0 110.985 174.563 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.3 mptt -128.22 141.69 51.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 0.756 . . . . 0.0 109.309 -161.367 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -123.12 176.61 5.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 109.962 169.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 37.9 mm -89.1 133.79 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 176.459 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -171.6 164.16 36.91 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.094 . . . . 0.0 111.056 171.765 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.54 7.98 78.06 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 179.864 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -95.43 151.64 19.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 0.748 . . . . 0.0 109.329 179.907 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 47.0 t -80.51 139.76 17.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -168.793 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 111.019 176.336 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 7.5 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.178 0 O-C-N 124.475 1.776 . . . . 0.0 110.959 -176.72 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 10.5 tpp85 . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.4 m -94.88 154.9 17.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.373 -178.138 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.5 m95 -126.55 144.5 50.86 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.996 -1.113 . . . . 0.0 107.996 -179.904 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 78.4 mtp180 -133.62 146.95 51.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.3 179.511 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -117.57 166.93 11.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.56 1.163 . . . . 0.0 110.305 -174.395 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.03 150.74 22.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.313 175.09 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 89.8 m-20 -76.43 141.54 41.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -176.226 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 23.6 mm -120.52 132.73 69.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 176.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 87.3 m-20 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.31 172.964 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -71.94 105.97 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -172.21 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 7.7 mtp180 -141.66 159.18 42.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 110.269 -168.226 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 2.9 tt -124.77 130.53 52.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 178.111 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.5 t -126.29 123.18 63.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.284 -167.231 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 49.9 p90 -130.22 151.19 51.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -171.385 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 89.4 p -89.85 173.0 8.49 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 1.104 . . . . 0.0 110.004 -173.577 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 67.1 m -65.61 -36.32 83.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.01 -176.72 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 17.3 p-10 -95.74 16.53 17.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -177.64 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 25.7 m95 68.15 67.29 0.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 108.024 167.563 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 6.4 mt -118.52 122.84 43.64 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.449 1.093 . . . . 0.0 109.325 155.844 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 38.4 mt -101.77 138.69 25.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.463 1.102 . . . . 0.0 109.309 -165.175 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.0 m-85 -136.97 150.79 48.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.987 166.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.87 162.67 13.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.302 178.711 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 t -158.03 130.33 7.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.365 172.459 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 14.4 p -101.48 -10.88 19.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.368 174.467 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 21.6 p30 -115.24 40.82 2.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -161.044 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . 0.457 ' O ' ' C ' ' A' ' 102' ' ' TYR . 11.7 t-80 65.14 53.12 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.56 169.153 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.457 ' C ' ' O ' ' A' ' 101' ' ' HIS . 7.6 p90 28.65 61.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 111.002 -170.814 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -96.43 -52.17 4.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.278 167.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 26.6 p -133.4 170.13 15.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.373 171.229 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 70.6 m-85 -140.12 159.29 42.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 111.024 -166.699 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 93.7 m -138.43 132.47 31.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.391 171.213 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 48.4 ttt180 -74.2 131.64 41.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 179.698 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.555 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.3 OUTLIER -106.64 -41.93 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 -176.488 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.0 ttp85 . . . . . 0 C--O 1.25 1.115 0 CA-C-O 117.004 -1.474 . . . . 0.0 110.287 174.759 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 56.6 mt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 48.1 p-10 -159.43 39.66 0.2 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 -177.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 38.2 p -115.17 171.86 7.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 110.375 -173.148 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 74.1 m-85 -63.78 -51.2 65.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 111.026 -178.581 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -72.27 -32.63 66.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -174.785 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.72 -50.34 9.36 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 -173.248 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 55.3 t -59.56 -41.26 84.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.438 0.728 . . . . 0.0 109.304 175.724 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.77 -39.07 70.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 -177.078 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -63.96 -49.86 70.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -178.108 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 7.6 m-85 -60.85 -33.39 72.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 111.008 -170.23 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -57.22 -56.73 18.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.132 . . . . 0.0 109.283 178.097 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -60.85 -35.22 63.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -178.778 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.5 ttm180 -65.66 -66.58 0.53 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 110.297 -172.112 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 33.9 m-85 -103.29 -1.26 29.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 111.012 -168.499 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 30.6 ttpt 68.41 34.21 3.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 178.506 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.6 ptp180 -165.76 170.98 13.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 110.28 172.22 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 62.5 mt -61.79 163.65 12.04 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 109.298 172.838 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 170.76 19.69 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.519 1.8 . . . . 0.0 111.028 167.25 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 30.4 t70 -85.85 2.63 45.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -169.281 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 48.3 p-10 -80.42 -4.07 52.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 -178.433 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.4 m-85 -120.38 120.04 34.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 111.015 178.594 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 8.5 pt -99.24 166.51 2.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 163.669 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -85.56 168.27 14.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.382 -178.331 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.2 mtpm? -55.87 -41.56 74.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 179.162 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 73.5 m -60.39 -39.05 85.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.451 1.094 . . . . 0.0 109.951 -170.713 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 41.7 mm-40 -70.95 -45.72 63.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -176.324 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.02 -40.95 95.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.619 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -69.17 -39.97 78.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.989 -173.228 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.16 -38.52 73.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 177.254 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 46.0 mt -75.03 -21.61 58.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.3 -177.16 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.63 16.78 7.34 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 168.687 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.5 t90 -62.61 133.23 54.59 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 168.905 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.453 ' O ' ' CB ' ' A' ' 36' ' ' ALA . 14.5 t -104.88 -35.28 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 -166.373 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.453 ' CB ' ' O ' ' A' ' 35' ' ' VAL . . . 80.81 -57.24 0.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 179.241 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 36.1 m -66.18 -49.55 66.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.004 179.625 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -150.16 95.95 2.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 -172.91 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 132.15 94.35 0.6 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.966 -163.636 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -74.68 169.45 17.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 0.77 . . . . 0.0 109.291 -174.408 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.1 tp -73.25 -60.78 2.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.279 -164.611 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -57.03 -23.85 49.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -165.803 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -59.39 -50.03 75.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 178.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 99.2 t -93.64 -43.42 13.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 -169.419 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -135.02 86.81 31.05 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 -173.417 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 163.75 34.7 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.507 1.793 . . . . 0.0 111.013 -178.727 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 94.78 -4.93 69.12 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.482 1.114 . . . . 0.0 110.975 162.217 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -144.03 159.89 41.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 0.795 . . . . 0.0 109.288 -176.804 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.3 m -107.08 -172.05 2.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 110.038 160.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 40.8 mm -88.9 145.1 7.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.15 . . . . 0.0 109.286 170.575 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 178.99 166.88 35.69 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.48 1.112 . . . . 0.0 110.984 166.51 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 90.42 11.53 62.43 Favored Glycine 0 CA--C 1.53 0.994 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -99.99 156.71 17.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.842 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 85.7 t -80.73 143.9 11.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 -160.475 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 67.6 t80 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 111.002 -177.045 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.185 0 O-C-N 124.487 1.783 . . . . 0.0 110.964 -175.5 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 55.2 ttp180 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.8 m -94.81 156.4 16.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.43 -174.092 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 54.1 m95 -126.48 153.96 44.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 107.995 179.031 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 38.6 mtt180 -139.1 150.03 45.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 110.301 169.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -107.81 164.95 11.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.334 -177.031 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.3 151.46 21.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.263 175.021 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 74.4 m-20 -79.29 139.31 37.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.292 -177.643 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 47.1 mm -113.64 124.89 70.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 169.017 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.271 -172.245 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -68.81 103.8 1.87 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 177.767 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 97.2 mtt180 -142.17 161.45 37.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 110.317 -170.824 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 5.3 tt -129.56 128.84 43.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 178.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.7 t -121.88 128.13 75.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 0.0 109.321 -177.105 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 54.0 p90 -129.02 146.58 50.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 111.018 -173.081 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 82.2 p -91.82 178.26 5.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.981 -174.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 58.7 m -70.0 -39.7 75.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.957 -174.8 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 36.9 p30 -93.61 12.13 26.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 30.4 m95 73.17 49.59 0.15 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 161.224 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.7 mp -100.37 125.78 46.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.293 155.84 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 15.1 mt -115.67 144.38 23.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -163.174 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 78.3 m-85 -142.89 140.84 31.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 172.458 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.21 164.39 11.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 179.764 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.0 t -153.74 153.07 31.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.416 173.631 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 46.4 p -121.9 -2.06 9.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 110.401 168.755 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -115.95 14.79 16.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.321 -161.655 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 72.6 t60 59.61 68.23 0.81 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.592 178.5 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 7.1 m-85 57.49 38.44 28.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 0.0 111.04 165.354 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.2 -57.97 2.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.295 171.689 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.4 p -133.76 132.18 40.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.421 179.556 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 68.8 m-85 -109.19 157.44 18.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 111.007 -174.527 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 51.6 m -140.16 131.91 27.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 169.474 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 34.7 ptt180 -71.54 137.29 47.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.302 -179.257 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.547 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -113.77 -27.45 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 166.551 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . 0.547 ' C ' ' O ' ' A' ' 108' ' ' ILE . 12.7 ptp180 . . . . . 0 C--O 1.251 1.141 0 CA-C-O 117.016 -1.469 . . . . 0.0 110.273 -173.903 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 7.7 mm . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 40.0 p-10 -159.21 37.32 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.285 -173.18 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 64.3 p -119.38 168.37 11.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.461 179.72 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 67.0 m-85 -62.63 -48.2 80.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 110.969 -176.771 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 -74.81 -37.32 62.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -178.263 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.43 -47.69 61.7 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.512 1.132 . . . . 0.0 110.965 -171.893 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.2 t -67.7 -40.73 84.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.478 0.751 . . . . 0.0 109.312 -179.799 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.39 -40.16 71.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.821 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -48.19 78.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 109.254 -177.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -63.41 -36.21 82.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.12 . . . . 0.0 110.95 -173.158 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.0 mt -57.81 -59.71 4.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.315 174.501 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.7 mm -54.67 -41.19 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 -174.916 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.9 ttm180 -74.55 -65.65 0.83 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 -169.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 44.0 m-85 -90.86 -8.84 48.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 111.052 -167.925 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 65.4 mmtt 63.48 40.55 8.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 -177.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.0 ptm180 -164.12 169.45 17.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.247 168.805 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 52.5 mt -65.4 166.43 13.99 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.257 170.252 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 171.51 18.17 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.516 1.798 . . . . 0.0 110.976 163.323 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -87.51 1.86 52.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 -168.709 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 21.0 p-10 -88.8 10.25 21.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.318 -175.201 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 24.2 m-85 -124.42 124.74 43.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.16 . . . . 0.0 111.04 173.388 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 20.9 pt -104.21 165.16 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 164.676 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -83.79 163.3 20.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.397 -177.584 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -54.49 -42.15 70.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 178.029 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 39.2 m -59.08 -41.1 87.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.981 -173.888 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 28.3 mm-40 -66.56 -49.35 66.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.326 -176.644 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -58.48 -43.22 88.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.328 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.77 -40.23 88.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 0.0 110.015 -172.413 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.57 -38.42 77.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 178.217 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 41.0 mt -75.14 -17.56 60.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -176.211 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.69 15.54 8.01 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.545 1.153 . . . . 0.0 111.029 167.336 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.1 t90 -64.81 144.68 57.09 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.036 -1.098 . . . . 0.0 108.036 169.577 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 39.9 t -124.18 140.13 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 170.476 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -85.81 56.34 3.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -175.199 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.3 m -175.41 -54.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 110.07 -179.44 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -104.58 137.18 42.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.06 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 81.88 150.8 8.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.494 1.121 . . . . 0.0 110.985 175.554 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.7 p-10 -93.51 161.43 14.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 0.757 . . . . 0.0 109.32 177.862 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.5 tp -68.57 -56.88 6.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -172.022 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -49.8 -31.8 12.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 109.302 -167.276 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.5 tm-20 -56.92 -48.37 78.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 110.336 -177.023 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 94.3 t -87.42 -46.17 16.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 -173.912 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -132.47 87.35 42.52 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -174.93 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 155.67 42.97 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.54 1.811 . . . . 0.0 111.033 -176.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 95.97 -5.91 66.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 164.362 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.5 mptp? -141.19 154.35 45.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 0.732 . . . . 0.0 109.28 -174.265 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 3.4 m -105.2 -171.29 1.89 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 0.0 109.956 161.636 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 45.5 mm -82.57 147.77 5.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.284 171.219 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.6 169.32 37.14 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 162.401 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 91.72 8.39 63.78 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 176.169 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -98.64 159.21 15.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 0.753 . . . . 0.0 109.303 -177.728 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 44.9 t -80.5 136.83 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -178.187 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 -178.868 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.2 mt . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.2 0 O-C-N 124.48 1.779 . . . . 0.0 111.002 -175.937 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 48.0 ttp180 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.9 m -117.43 162.96 17.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 110.406 -179.75 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 73.9 m95 -122.71 133.07 54.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 108.028 173.628 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 52.3 mtp85 -124.82 145.77 49.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.318 179.289 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -110.57 162.48 14.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -174.649 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.25 149.95 21.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 174.72 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 24.2 m-20 -74.94 142.52 43.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -175.358 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.447 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 43.2 mm -111.59 127.7 68.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 168.406 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . 0.447 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 2.0 m-80 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -178.176 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -67.49 113.64 5.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 178.614 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 78.8 mtm180 -142.83 159.43 42.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -167.267 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.1 tt -119.82 132.65 55.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 168.29 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 6.0 t -123.89 126.97 73.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 -174.522 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -130.13 144.88 51.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.985 -174.407 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 97.4 p -90.85 172.12 8.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.135 . . . . 0.0 110.01 -175.315 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 4.0 m -61.33 -39.19 89.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.982 -176.641 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 27.7 p30 -94.58 14.23 21.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 -175.333 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 27.6 m95 69.14 58.7 0.35 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 108.029 167.754 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.5 mt -110.32 124.11 51.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 157.692 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.9 mt -114.31 134.97 55.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.321 -159.012 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 67.1 m-85 -143.58 140.61 30.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 111.026 176.667 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 1.5 pptp? -111.93 162.7 15.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -178.922 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 10.0 t -158.02 150.39 22.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 0.0 110.383 178.899 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 77.1 p -129.04 9.03 5.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.35 172.282 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -115.32 7.73 15.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -167.071 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 6.1 t60 60.85 72.92 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 177.085 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 28.4 t80 55.37 39.07 31.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.966 164.074 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.35 -56.41 2.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 109.285 163.345 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.7 p -134.17 168.33 19.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.392 179.134 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.0 m-85 -140.21 167.35 22.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 111.021 178.702 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 54.1 m -140.67 133.32 28.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 110.388 172.18 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 51.4 ttp180 -75.97 126.31 30.76 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 110.321 -179.623 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.498 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -112.01 -23.33 4.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 109.308 176.092 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . 0.498 ' C ' ' O ' ' A' ' 108' ' ' ILE . 37.9 ptt85 . . . . . 0 C--O 1.25 1.095 0 CA-C-O 117.007 -1.473 . . . . 0.0 110.293 -179.428 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 41.2 mt . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -159.23 39.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.269 -167.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 55.0 p -117.54 168.04 10.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.39 171.025 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -63.79 -48.6 76.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 111.035 -177.801 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -74.12 -35.48 64.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -178.379 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.65 -52.73 28.04 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.555 1.16 . . . . 0.0 111.016 -173.137 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.5 t -66.82 -38.04 80.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.455 0.738 . . . . 0.0 109.29 -177.274 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.17 -43.24 70.47 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.266 177.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -73.71 -35.7 65.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 -175.033 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 38.6 t80 -66.48 -36.81 83.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 111.008 -178.565 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 mt -56.59 -56.8 16.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 171.837 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 4.3 mm -53.84 -38.65 36.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.272 -175.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 27.1 ttt180 -71.44 -67.03 0.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 110.303 -173.63 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 72.7 m-85 -95.62 -6.82 39.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.977 -165.683 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.9 mptt 57.99 48.43 13.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -176.683 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.1 ptp180 -165.89 172.2 11.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.283 167.139 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 59.5 mt -74.32 165.27 54.96 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 167.882 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 165.46 31.25 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.453 1.765 . . . . 0.0 111.0 164.429 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 31.2 t70 -90.06 4.89 48.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -167.22 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 36.4 p-10 -78.49 -13.08 60.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.272 177.262 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 18.4 m-30 -108.6 119.02 38.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.993 176.794 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 33.9 pt -105.46 164.83 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 171.304 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -78.36 161.51 27.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.404 -175.623 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.1 mtpm? -52.95 -47.37 68.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 174.45 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 26.5 m -58.12 -32.54 68.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.995 -174.169 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -69.86 -58.78 3.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 110.326 -179.927 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.56 -42.66 44.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 178.831 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.83 -39.6 87.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.472 1.108 . . . . 0.0 109.984 -172.912 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.12 -36.6 77.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 178.402 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 60.5 mt -74.63 -17.83 60.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 -178.531 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.84 11.47 11.19 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.444 1.09 . . . . 0.0 111.054 167.879 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.6 t90 -61.6 133.25 55.43 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 172.161 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 33.8 t -104.63 -26.06 3.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -165.324 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 66.78 30.77 7.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 109.274 -176.097 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 31.1 t -166.03 -63.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.99 173.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.5 ttpt -102.84 102.32 12.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 -179.351 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 103.18 119.75 4.66 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.487 1.117 . . . . 0.0 111.012 -175.792 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.3 p-10 -77.2 168.7 19.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 0.744 . . . . 0.0 109.332 -174.468 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 21.7 tp -64.99 -61.16 2.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -169.026 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -52.09 -30.23 25.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 -168.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.4 tm-20 -60.49 -47.15 87.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -175.734 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 97.0 t -90.85 -37.25 9.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -171.533 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -132.46 86.5 45.14 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.505 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 148.89 35.94 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.467 1.772 . . . . 0.0 110.962 -174.392 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.7 -0.18 86.45 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 171.241 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.6 mppt? -120.73 160.98 22.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 0.757 . . . . 0.0 109.313 -167.696 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -130.26 -176.68 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.009 161.899 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 36.0 mm -86.87 143.0 12.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 170.885 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.95 171.17 39.54 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.544 1.152 . . . . 0.0 110.96 163.523 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 83.82 9.82 82.17 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.274 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -91.41 154.02 19.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 0.76 . . . . 0.0 109.267 176.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 93.7 t -80.65 141.97 14.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 -168.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 70.7 t80 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 111.023 -177.194 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 13.8 mt . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.154 0 O-C-N 124.52 1.8 . . . . 0.0 110.986 -177.615 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.7 ttm180 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 4.8 m -122.33 157.28 32.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.115 . . . . 0.0 110.398 169.493 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 60.1 m95 -118.82 146.22 45.02 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 -173.772 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 81.7 mtp180 -138.48 146.9 42.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 110.297 173.088 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -109.57 165.36 11.72 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -172.46 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -161.5 152.95 18.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 175.416 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 41.3 m-20 -80.61 155.27 26.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 178.429 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 10.7 mm -125.15 163.63 25.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 176.419 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 14.1 m120 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 166.961 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -75.45 119.65 19.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 0.0 109.29 -169.123 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 28.4 mtt180 -146.51 168.63 20.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 110.32 -168.134 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.6 tt -145.26 138.14 26.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 109.367 -177.929 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.3 t -120.19 136.3 57.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 51.4 p90 -130.01 144.51 51.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 111.025 177.441 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 53.8 p -89.81 176.58 6.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.989 -175.895 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 23.1 m -65.94 -38.47 88.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 110.005 -177.896 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 6.7 p30 -96.38 14.28 24.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 -178.905 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 18.0 m95 69.68 52.36 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 107.994 164.202 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.5 mt -102.07 122.69 44.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.331 157.683 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 8.0 mt -118.54 139.61 45.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 109.308 -158.578 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 73.5 m-85 -142.54 140.49 31.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 111.003 176.582 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.07 163.48 12.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 -179.318 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.7 t -154.03 131.43 11.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 173.589 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 17.9 p -95.11 -9.91 32.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.144 . . . . 0.0 110.366 175.088 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -115.2 6.61 15.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 -163.689 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 53.1 t-80 58.74 73.44 0.48 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.595 178.219 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 58.23 46.93 15.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 111.029 169.366 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.18 -50.95 3.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 157.771 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 41.6 p -134.62 174.6 10.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.43 174.5 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 50.5 m-85 -140.11 153.12 46.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.997 177.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 49.6 m -142.99 132.83 24.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.418 167.858 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 14.5 ptm180 -69.25 142.42 54.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.351 -177.69 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -112.81 -21.96 5.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.278 167.459 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 . . . . . 0 C--O 1.25 1.097 0 CA-C-O 117.002 -1.475 . . . . 0.0 110.338 172.415 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 37.2 mm . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 32.7 p-10 -159.36 39.34 0.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 -166.812 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 82.4 p -125.51 164.54 20.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 110.38 176.258 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 64.3 m-85 -62.15 -50.97 69.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 111.008 -176.871 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 67.6 m-20 -71.13 -36.92 72.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 -178.75 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.4 -49.35 52.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.474 1.109 . . . . 0.0 110.998 -171.078 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.2 t -69.07 -40.34 80.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 0.757 . . . . 0.0 109.255 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.24 -37.57 72.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 109.277 179.327 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.9 -47.05 82.15 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 -178.139 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -59.85 -40.31 88.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.135 . . . . 0.0 111.02 -178.366 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.8 mt -57.2 -57.97 10.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 0.0 109.33 176.142 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.7 mm -54.85 -40.87 54.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 -175.401 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttt85 -74.3 -64.03 1.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 110.317 -169.894 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 38.3 m-85 -93.22 -6.47 47.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.969 -168.094 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mppt? 63.78 36.91 10.19 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 -179.071 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.4 ptp180 -166.03 171.4 12.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.297 169.122 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 37.5 mt -68.45 169.25 11.0 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 172.66 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 165.43 31.29 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 111.023 159.889 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -90.25 3.86 52.33 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 -166.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 17.8 p-10 -77.59 -12.19 59.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.531 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 51.8 m-85 -94.97 112.75 24.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.995 178.702 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 13.3 pt -90.01 171.87 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.247 164.658 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.9 p -95.27 173.08 7.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 0.0 110.392 178.418 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 4.6 mmmt -53.95 -48.67 70.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 0.0 109.312 174.09 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 71.3 m -59.21 -33.13 70.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.98 -169.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 48.4 mm-40 -71.93 -46.49 57.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.295 -176.905 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.33 -46.45 83.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 177.397 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.09 -40.96 95.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 0.0 109.987 -176.463 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.13 -37.31 87.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 1.1 . . . . 0.0 109.267 -179.064 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.4 mt -73.16 -15.79 61.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -178.013 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.86 6.59 18.86 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.483 1.114 . . . . 0.0 110.974 167.517 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 33.9 t90 -59.76 134.25 56.85 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.053 -1.092 . . . . 0.0 108.053 174.316 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.423 ' O ' ' CB ' ' A' ' 36' ' ' ALA . 39.9 t -104.48 -31.69 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.305 -164.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.423 ' CB ' ' O ' ' A' ' 35' ' ' VAL . . . 81.76 -56.6 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.274 174.311 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 39.3 t -65.04 -24.88 67.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.022 174.22 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.7 ttpt -137.19 144.8 43.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.328 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 79.41 150.22 5.59 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.536 1.148 . . . . 0.0 110.976 169.546 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.8 p-10 -83.25 166.63 18.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 0.791 . . . . 0.0 109.286 172.361 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.9 tp -68.88 -57.16 5.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.336 -171.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.33 -28.66 29.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.137 . . . . 0.0 109.307 -168.542 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.0 tt0 -52.85 -54.15 38.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.14 . . . . 0.0 110.32 -179.544 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 52.8 t -96.39 -31.55 4.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 -167.212 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.43 86.26 56.67 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 174.607 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 136.88 20.98 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.435 1.755 . . . . 0.0 111.023 -176.387 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.62 23.67 41.96 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.525 1.141 . . . . 0.0 111.028 164.229 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.03 161.64 41.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 0.767 . . . . 0.0 109.298 173.761 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.7 m -138.85 176.82 8.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 110.016 -179.315 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 31.7 mm -82.85 132.81 30.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.24 -177.395 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -172.93 160.03 30.74 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.519 1.137 . . . . 0.0 110.974 167.381 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.35 9.42 67.08 Favored Glycine 0 CA--C 1.529 0.965 0 N-CA-C 111.004 -0.839 . . . . 0.0 111.004 -178.88 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -96.3 157.17 16.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 0.759 . . . . 0.0 109.326 178.042 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 98.7 t -80.39 146.21 7.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 -164.599 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 84.8 t80 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 111.029 -175.395 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.7 mt . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.156 0 O-C-N 124.458 1.767 . . . . 0.0 110.997 -175.731 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 41.4 ttm180 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.2 m -134.74 156.29 49.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 110.389 173.758 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 59.7 m95 -119.13 141.35 48.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 108.014 -167.457 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 4.5 mpt_? -132.0 146.98 52.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.356 171.11 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -114.54 162.09 17.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.297 -172.475 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.03 152.08 29.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.271 176.239 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -71.23 152.11 43.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 -179.642 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 11.6 mm -127.02 147.25 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 167.786 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 81.0 m-20 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 174.314 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -70.52 125.01 25.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 -169.653 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 52.7 mtp180 -137.62 155.48 49.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.147 . . . . 0.0 110.287 -170.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 5.5 tt -126.99 136.28 52.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 172.419 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.4 t -126.75 133.37 68.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -177.646 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 48.8 p90 -130.22 146.81 51.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 111.014 -178.11 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 51.8 p -90.0 176.66 6.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 110.0 -175.122 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 71.5 m -58.48 -46.97 85.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.987 176.656 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 14.4 p-10 -92.8 15.44 14.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -176.482 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 33.3 m95 71.31 46.62 0.42 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 108.025 161.739 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.8 mt -90.38 122.23 33.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 159.297 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 18.6 mt -114.72 129.66 70.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -161.118 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 63.6 m-85 -138.81 147.7 42.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.972 176.238 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.05 162.51 19.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.264 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 8.0 t -153.01 149.41 28.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.368 176.048 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 18.3 p -123.31 6.15 9.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.386 172.858 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -115.25 8.34 15.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 -167.043 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 76.4 t60 59.76 80.45 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.606 177.315 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 43.4 t80 60.33 27.75 17.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 0.0 111.011 158.706 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.36 -57.89 2.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.262 171.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.1 p -134.56 171.96 13.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.378 176.762 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 63.8 m-85 -140.07 166.5 24.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 111.03 -179.663 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 48.6 m -141.07 134.62 30.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.388 171.419 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 51.4 ttt180 -72.28 135.62 46.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.284 -178.303 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.548 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -104.69 -41.54 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.261 -178.671 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 76.9 ttt180 . . . . . 0 C--O 1.251 1.14 0 CA-C-O 116.974 -1.488 . . . . 0.0 110.339 173.987 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 59.9 mt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 38.9 p-10 -159.21 40.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 -169.279 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 60.9 p -120.25 167.96 11.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.15 . . . . 0.0 110.398 174.79 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 74.1 m-85 -63.23 -49.09 75.54 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -175.266 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 65.2 m-20 -74.01 -35.61 64.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.423 1.077 . . . . 0.0 109.33 -178.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.77 -51.55 40.09 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 -172.563 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.4 t -67.36 -40.55 84.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.512 0.772 . . . . 0.0 109.322 -178.082 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.93 -43.63 69.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.04 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -67.84 -41.96 82.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -178.69 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 22.4 t80 -66.12 -31.96 73.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 111.033 -171.931 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.25 -58.08 9.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.564 1.165 . . . . 0.0 109.271 175.475 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -62.52 -37.24 78.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 109.307 -174.388 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 26.9 ttt180 -67.36 -64.34 0.88 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.32 -172.638 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 89.3 m-85 -91.69 -7.95 48.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 110.976 -170.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.3 tttp 69.56 33.23 3.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 178.807 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 11.6 ptm180 -170.02 172.48 6.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.348 173.071 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 56.7 mt -65.68 165.53 19.27 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 171.072 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 164.11 34.1 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.526 1.803 . . . . 0.0 110.995 164.797 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -90.49 4.69 50.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 109.275 -167.191 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.2 p-10 -80.22 -7.35 58.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 179.111 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.2 m-85 -106.4 128.55 54.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.11 . . . . 0.0 110.999 175.704 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 27.7 pt -104.59 168.67 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 168.77 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -83.68 162.0 20.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.419 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.8 mttt -55.32 -38.84 69.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.307 175.782 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 38.6 m -59.84 -38.76 83.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.023 -175.706 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 16.3 mm100 -73.51 -46.16 49.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.297 -174.175 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -52.31 -46.26 65.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 173.415 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.9 -39.88 95.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 109.971 -174.204 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -62.9 -37.12 85.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 178.787 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.7 mt -73.68 -15.46 61.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -178.879 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.87 7.74 16.9 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.501 1.126 . . . . 0.0 110.993 166.307 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.7 t90 -59.83 142.91 52.51 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 173.833 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 39.0 t -128.82 133.39 66.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 109.281 171.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -75.71 -38.7 58.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.324 -173.882 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 25.7 m -58.12 -44.05 87.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.018 -177.755 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 22.0 ttpp -146.03 136.11 23.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 -173.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 97.47 119.53 3.9 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.499 1.124 . . . . 0.0 111.019 176.914 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.5 p-10 -70.19 167.35 18.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.311 177.353 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.5 tp -68.64 -58.32 4.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -168.349 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.76 -22.19 57.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 -165.508 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.7 tt0 -53.53 -52.24 60.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 110.295 176.83 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 59.5 t -99.14 -42.3 10.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 -168.785 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -127.02 86.74 58.24 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -179.547 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 158.83 41.93 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.468 1.773 . . . . 0.0 111.006 176.744 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 96.26 -2.35 63.24 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.504 1.127 . . . . 0.0 111.001 158.256 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.23 155.47 33.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 0.753 . . . . 0.0 109.262 178.585 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.2 m -110.52 -174.63 2.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 0.0 110.013 177.696 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 43.3 mm -83.63 157.58 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 109.351 174.275 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 173.27 167.44 33.1 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.523 1.139 . . . . 0.0 110.974 159.9 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.14 11.13 73.42 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 174.708 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -100.13 158.57 15.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 0.771 . . . . 0.0 109.283 179.279 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.2 t -80.19 143.67 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 -170.181 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 111.018 177.063 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.6 mt . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.194 0 O-C-N 124.475 1.776 . . . . 0.0 111.015 -178.271 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 38.2 ttm180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.2 m -131.56 158.53 40.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.392 175.851 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 57.7 m95 -130.13 138.93 50.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.12 . . . . 0.0 107.99 -173.126 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 36.4 mtt180 -130.33 151.12 51.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.329 173.454 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -104.77 162.8 12.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.261 -178.488 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.53 148.92 20.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 174.667 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -77.43 140.26 39.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 -172.22 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.42 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 50.5 mm -107.88 132.22 56.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 170.09 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . 0.42 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 1.5 m-80 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.271 174.732 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -90.7 120.8 32.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -173.891 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -124.52 154.3 40.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 110.268 -169.23 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.9 tt -127.31 131.13 50.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 161.516 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.9 t -119.89 128.01 75.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.422 1.076 . . . . 0.0 109.287 -174.843 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 53.5 p90 -130.09 144.73 51.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 -176.451 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 52.1 p -90.39 171.13 9.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.113 . . . . 0.0 109.961 -173.636 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 49.8 m -56.73 -44.88 82.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.974 176.832 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.0 p30 -100.15 25.0 7.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.307 -174.863 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 35.5 m95 71.3 54.77 0.22 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 108.008 157.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.0 mt -108.5 123.32 48.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 160.891 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 14.4 mt -114.74 131.78 65.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -163.421 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 70.4 m-85 -143.37 140.29 30.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.162 . . . . 0.0 110.972 172.666 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -107.95 161.95 14.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -178.256 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.3 t -158.2 128.3 6.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.424 176.805 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 18.4 p -95.05 -5.36 44.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 110.404 178.118 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -115.12 15.0 17.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -161.228 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 57.3 t-80 60.38 66.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.572 172.903 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.8 m-85 54.76 45.65 26.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 169.877 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.3 -53.33 3.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.293 162.591 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.8 p -131.76 172.17 12.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.427 173.892 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -137.88 153.36 49.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.981 179.797 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 91.1 m -139.67 134.59 32.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.394 172.442 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 38.8 ptt180 -64.81 146.95 54.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.321 -178.855 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.55 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -104.24 -40.36 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.15 . . . . 0.0 109.314 170.739 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 2.4 ptm180 . . . . . 0 C--O 1.251 1.138 0 CA-C-O 116.997 -1.477 . . . . 0.0 110.271 170.733 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 81.0 mt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 39.7 p-10 -158.95 39.77 0.22 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 0.0 109.292 -172.594 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 75.6 p -122.7 166.75 14.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.375 173.507 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 63.3 m-85 -60.46 -49.6 76.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 -178.445 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -71.72 -39.55 70.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.269 -176.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.66 -50.94 51.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.504 1.128 . . . . 0.0 110.976 -173.259 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.5 t -65.96 -40.36 87.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 0.754 . . . . 0.0 109.272 -179.087 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.8 -43.44 72.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 -179.892 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.72 -39.67 88.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -176.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 25.5 t80 -70.03 -34.28 73.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 -173.598 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.3 mt -56.74 -58.11 9.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 172.078 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.1 mm -54.29 -43.05 60.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -175.339 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 ttt85 -70.99 -66.02 0.66 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.241 -171.425 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 87.0 m-85 -92.12 -6.3 51.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.11 . . . . 0.0 110.988 -167.313 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 60.4 mttp 62.48 40.46 10.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 109.321 178.452 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.9 ptt180 -165.24 175.89 8.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.11 . . . . 0.0 110.328 168.927 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 52.0 mt -70.94 162.71 70.58 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.28 168.228 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.03 166.83 28.35 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.485 1.782 . . . . 0.0 110.96 165.22 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.8 t70 -86.98 1.44 52.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.252 -167.371 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 28.2 p-10 -81.09 -4.11 54.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 109.285 -179.631 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -111.85 116.67 31.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 111.019 172.337 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 38.3 pt -103.04 172.12 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.346 167.787 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -88.2 167.59 13.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.412 -177.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.6 mtmp? -56.34 -51.42 68.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.5 m -56.02 -30.98 62.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 110.035 -171.654 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -69.0 -59.47 3.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 110.313 179.453 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.96 -40.64 61.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.299 -179.572 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.43 -40.27 89.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.006 -173.379 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.12 -36.98 76.14 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.331 179.484 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 52.7 mt -75.23 -19.3 59.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 -176.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.46 22.18 5.22 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 168.906 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.3 t90 -72.7 132.63 43.91 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 168.511 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.6 t -104.31 -21.37 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -162.312 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 60.45 38.92 18.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.115 . . . . 0.0 109.274 -177.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 34.0 m -159.67 -51.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.951 179.639 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.49 157.0 47.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 171.278 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 73.63 108.89 0.07 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.501 1.126 . . . . 0.0 111.024 -171.914 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.7 p-10 -65.42 165.42 11.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 0.757 . . . . 0.0 109.315 -176.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.3 tp -65.18 -58.12 6.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -170.026 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.18 -30.78 17.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -169.369 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 39.6 tt0 -55.58 -49.4 72.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 110.359 -178.176 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 92.1 t -90.92 -41.33 13.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -171.232 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.08 86.78 50.43 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.25 -178.486 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 155.21 42.7 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.533 1.807 . . . . 0.0 110.961 -175.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.91 3.92 81.58 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.503 1.127 . . . . 0.0 110.984 176.69 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -135.72 119.25 16.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 0.785 . . . . 0.0 109.311 -162.038 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -101.24 -176.87 3.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.994 167.755 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.2 mm -91.74 141.89 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 171.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -178.85 169.46 40.9 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.511 1.132 . . . . 0.0 110.987 170.29 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 84.18 10.44 80.38 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 -174.829 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 24.8 m-20 -82.16 147.23 29.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 0.763 . . . . 0.0 109.312 175.077 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 43.6 t -80.91 137.79 20.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 179.012 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 179.508 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 9.7 mt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.179 0 O-C-N 124.477 1.778 . . . . 0.0 110.973 -178.624 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 35.2 ttp180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.8 m -113.52 163.55 14.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 110.348 -177.241 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 71.1 m95 -127.56 135.41 50.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 107.963 172.819 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 79.9 mtp180 -131.99 147.35 52.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 -178.006 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -116.52 163.22 16.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.271 -171.797 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.99 152.58 28.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 176.832 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 68.3 m-20 -75.61 144.71 41.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.147 . . . . 0.0 109.261 -178.033 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 9.1 mm -122.21 150.49 25.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.293 172.904 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 41.9 m-80 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -176.92 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -85.39 104.75 15.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 -178.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 95.7 mtt180 -139.68 157.35 45.91 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 110.28 -164.43 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.4 tp -116.59 129.29 56.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 176.462 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.9 t -122.5 119.23 57.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.337 -174.135 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 48.1 p90 -130.13 152.26 49.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 111.034 -169.814 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 60.1 p -92.38 174.19 7.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.981 -176.707 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.0 m -59.63 -42.99 93.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 -177.557 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.9 p-10 -95.15 17.37 14.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -176.028 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.6 m95 68.94 55.74 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 107.993 165.911 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -102.06 121.58 42.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 0.0 109.248 157.287 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 3.5 mt -114.52 138.25 45.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -156.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 60.6 m-85 -141.78 141.21 33.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.981 173.201 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.33 162.65 12.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -179.776 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 2.8 t -156.64 144.36 19.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.398 173.811 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 67.3 p -116.97 -1.13 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.379 171.912 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -115.72 32.05 6.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -164.891 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . 0.458 ' C ' ' CG ' ' A' ' 102' ' ' TYR . 7.9 t-80 66.99 52.97 0.85 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.569 172.897 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.458 ' CG ' ' C ' ' A' ' 101' ' ' HIS . 1.2 p90 29.09 63.55 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 111.006 -171.109 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.25 -50.85 3.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 164.483 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.8 p -131.45 165.73 22.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.415 173.178 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.2 m-85 -140.33 160.73 39.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 111.014 -162.044 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 55.0 m -141.66 132.43 25.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.375 170.264 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 64.5 ttt180 -74.59 129.11 37.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 110.278 178.885 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -113.0 -22.84 4.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.27 177.539 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 46.8 tpt85 . . . . . 0 C--O 1.25 1.112 0 CA-C-O 116.972 -1.49 . . . . 0.0 110.298 176.567 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 70.4 mt . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -158.94 41.34 0.23 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -167.865 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.4 p -120.7 162.57 19.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 110.44 169.056 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 67.9 m-85 -62.49 -47.13 85.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 111.021 -176.774 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -69.54 -40.51 76.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 179.031 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.84 -53.42 30.96 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.477 1.111 . . . . 0.0 110.97 -170.445 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.8 t -64.5 -40.68 89.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 0.762 . . . . 0.0 109.326 -178.871 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.15 -42.72 77.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.528 1.143 . . . . 0.0 109.324 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.85 -39.64 87.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -178.107 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 28.3 t80 -70.08 -33.78 72.33 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 110.96 -173.287 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.8 mt -56.54 -57.71 11.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 171.727 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.4 mm -54.75 -43.5 66.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 109.293 -176.03 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.8 ttt-85 -72.47 -63.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 -168.545 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 4.9 m-30 -89.59 -11.8 41.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 -170.196 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 28.0 ttmt 69.01 38.68 1.93 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.491 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 20.7 ptt-85 -169.11 172.8 7.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.286 172.854 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 55.7 mt -72.04 164.68 56.91 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 170.823 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 166.72 28.61 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.48 1.779 . . . . 0.0 111.033 164.321 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -89.98 4.13 51.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 -167.251 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 37.0 p-10 -81.23 -5.13 57.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.316 178.6 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.2 m-85 -111.74 119.51 38.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.976 174.78 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 38.6 pt -104.94 167.77 2.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 166.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.02 162.98 22.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.412 -174.929 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 80.8 mttt -55.52 -47.74 75.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 176.799 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.4 m -58.8 -30.8 67.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.974 -175.462 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -70.86 -58.92 3.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 -179.604 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -48.35 -44.06 34.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 177.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.26 -39.86 89.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.967 -172.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.81 -36.4 81.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 109.303 178.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 56.5 mt -73.14 -18.63 61.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.432 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.96 13.63 9.11 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.489 1.118 . . . . 0.0 110.995 167.054 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 23.9 t90 -61.98 143.03 57.11 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 168.696 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 40.0 t -121.95 139.82 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 171.375 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -89.17 53.08 2.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -168.544 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 4.0 p -176.69 -49.09 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.966 -179.048 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.5 mptt -110.72 145.33 38.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.267 175.462 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 76.09 133.75 0.47 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.477 1.111 . . . . 0.0 111.009 178.335 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.6 p-10 -83.68 164.61 19.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 0.741 . . . . 0.0 109.3 -178.323 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.2 tp -73.05 -57.2 4.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -169.412 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.65 -30.11 20.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -168.148 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 15.7 tp10 -55.61 -51.95 65.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.268 -178.606 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 91.7 t -92.4 -34.51 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 -168.382 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.81 86.49 48.06 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 177.84 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 153.48 41.84 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.444 1.76 . . . . 0.0 110.955 -174.858 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.06 2.09 70.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.975 176.071 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 9.7 mptt -131.11 133.02 45.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 0.787 . . . . 0.0 109.284 -161.841 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -108.25 -173.32 2.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 110.038 169.018 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 39.2 mm -88.74 145.39 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.328 169.227 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 177.7 168.77 37.81 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.548 1.155 . . . . 0.0 111.006 162.826 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.8 10.76 71.98 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 111.006 -0.837 . . . . 0.0 111.006 177.482 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -99.39 157.14 16.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 0.78 . . . . 0.0 109.28 179.32 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 98.4 t -80.25 143.5 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.159 . . . . 0.0 109.314 -173.902 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.482 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.359 1.117 0 O-C-N 124.543 1.812 . . . . 0.0 110.997 -177.148 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 42.8 ttm180 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.283 -0.266 . . . . 0.0 110.283 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.1 m -95.02 161.71 14.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 174.641 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 74.3 m95 -128.36 138.69 52.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 107.996 178.286 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 33.5 mtt180 -131.27 151.21 51.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 110.305 173.716 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.0 pt-20 -111.19 162.8 14.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 110.292 -177.625 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -156.75 150.2 24.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.27 174.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -73.88 148.11 42.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -176.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.428 ' O ' ' CB ' ' A' ' 76' ' ' ASN . 11.3 mm -123.04 155.0 28.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.242 169.752 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . 0.428 ' CB ' ' O ' ' A' ' 75' ' ' ILE . 9.0 m120 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 174.018 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -68.39 118.2 11.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 178.04 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 60.9 mtm180 -141.98 150.78 41.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -164.097 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.5 tp -106.51 132.83 52.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 164.393 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 6.0 t -126.88 118.49 50.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 109.327 -174.316 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -130.1 149.85 51.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.431 1.082 . . . . 0.0 111.003 -168.499 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -90.23 172.71 8.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.136 . . . . 0.0 109.98 -172.461 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 71.0 m -54.87 -50.28 69.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.019 176.783 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 21.1 p-10 -94.93 20.15 9.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.253 -174.337 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 26.2 m95 72.05 47.5 0.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.162 . . . . 0.0 108.043 157.268 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.9 mp -96.32 122.83 39.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.304 157.068 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 38.3 mt -110.26 139.42 33.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -161.913 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 66.0 m-85 -140.36 159.83 41.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 110.994 169.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.06 162.44 19.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 178.562 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.1 t -157.88 137.63 12.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.419 172.42 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 33.6 p -109.03 -6.79 15.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 110.424 169.4 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -115.64 33.41 5.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.255 -155.114 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . 0.452 ' C ' ' CD1' ' A' ' 102' ' ' TYR . 13.8 t-80 65.85 52.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.618 172.491 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.452 ' CD1' ' C ' ' A' ' 101' ' ' HIS . 19.0 p90 28.5 56.28 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 111.006 -171.255 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -93.69 -45.1 7.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 168.157 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 26.1 p -133.86 170.34 15.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 110.402 168.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.7 m-85 -140.07 162.04 36.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 -178.33 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 54.6 m -137.1 132.78 34.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.383 173.802 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 53.1 ttt-85 -77.27 127.13 32.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 179.85 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.552 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -105.49 -41.49 6.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 -173.046 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 9.7 tpt180 . . . . . 0 C--O 1.25 1.121 0 CA-C-O 117.0 -1.476 . . . . 0.0 110.254 173.698 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 83.2 mt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.5 p-10 -159.11 36.81 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.248 -175.446 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 38.8 p -118.12 167.64 11.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.414 175.538 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.7 m-85 -64.06 -55.0 25.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.943 -169.158 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -72.08 -24.93 61.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.281 -176.259 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -79.17 -52.04 5.06 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.536 1.147 . . . . 0.0 110.998 -171.804 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 61.7 t -61.48 -39.62 83.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 0.74 . . . . 0.0 109.29 175.765 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.25 -43.64 83.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.13 . . . . 0.0 109.274 179.131 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -64.88 -41.31 95.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 109.28 -179.238 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 24.6 t80 -67.81 -33.77 75.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 111.046 -172.806 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.2 mt -58.16 -58.99 6.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 172.149 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.0 mm -54.72 -41.73 57.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.251 -174.767 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.4 ttm180 -73.76 -65.5 0.82 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 -170.117 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 87.8 m-85 -91.36 -8.36 48.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 111.011 -167.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 70.7 tttt 67.9 38.29 2.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 176.262 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.0 ptt180 -165.27 175.49 9.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 170.85 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 53.6 mt -73.47 164.26 62.36 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 109.266 166.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 166.79 28.47 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.518 1.799 . . . . 0.0 111.032 164.48 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -87.47 3.85 45.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 109.276 -167.554 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.1 p-10 -81.0 -4.96 56.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 178.913 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -114.87 119.92 38.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.959 174.694 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.8 pt -105.05 167.96 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 164.664 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -84.22 165.89 18.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.393 -177.252 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.5 mttt -54.62 -42.44 71.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 176.756 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 37.3 m -60.24 -37.64 81.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 110.001 -174.58 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 17.0 mm100 -75.05 -45.04 44.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.257 -174.814 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.13 -48.75 61.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 172.755 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.29 -41.36 96.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.01 -173.873 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.95 -38.97 90.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 -177.277 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 36.9 mt -69.29 -24.57 63.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.919 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.73 36.1 1.31 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.502 1.126 . . . . 0.0 110.992 172.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 22.5 t90 -85.23 133.55 34.17 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 173.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.42 ' O ' ' CB ' ' A' ' 36' ' ' ALA . 13.8 t -105.02 -26.93 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.275 -167.402 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.42 ' CB ' ' O ' ' A' ' 35' ' ' VAL . . . 74.66 -65.61 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -171.063 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 32.9 t -59.55 -50.82 72.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.024 -171.752 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.6 mmtm -97.0 -79.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 -170.588 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -80.67 151.21 32.09 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.539 1.149 . . . . 0.0 111.027 -170.609 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.7 p-10 -85.38 170.66 12.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 0.752 . . . . 0.0 109.265 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 17.5 tp -74.06 -59.34 2.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -167.105 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.16 -25.28 31.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 -167.756 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 42.8 tt0 -51.16 -60.15 3.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.269 177.891 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.7 p -99.82 -24.11 4.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 109.303 -165.063 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.81 85.87 56.77 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 172.871 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 152.68 40.92 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.535 1.808 . . . . 0.0 110.974 -174.729 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 71.95 9.45 71.06 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.457 1.098 . . . . 0.0 110.947 174.616 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 8.2 mptt -131.43 134.49 46.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 0.772 . . . . 0.0 109.249 -162.456 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -115.53 -176.57 2.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.002 168.342 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 34.0 mm -85.47 140.64 15.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 171.871 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -177.31 168.72 40.6 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 165.259 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 85.56 7.9 81.3 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -96.94 161.55 13.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 0.79 . . . . 0.0 109.316 -179.078 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 26.9 t -80.9 139.63 17.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -173.313 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 110.958 173.26 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.9 mt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.168 0 O-C-N 124.47 1.774 . . . . 0.0 111.016 -177.205 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.4 tpm_? . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.275 -0.268 . . . . 0.0 110.275 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.0 m -99.66 159.35 15.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.386 -175.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 49.0 m95 -128.04 133.23 49.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 107.995 -179.491 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 37.6 mmm-85 -122.07 140.14 52.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 110.236 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -113.02 163.61 14.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.268 -173.21 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.2 150.03 26.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.284 175.216 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 48.7 m-20 -76.36 146.89 38.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.275 -174.305 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.0 mm -124.78 128.92 73.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 0.0 109.334 175.154 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.5 m-80 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.11 . . . . 0.0 109.321 177.774 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -74.74 119.23 18.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.286 163.626 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 37.7 mtp180 -146.58 165.78 28.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -171.304 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.6 tt -136.33 139.47 42.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.0 t -124.86 132.8 70.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 0.0 109.316 -176.751 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -130.28 148.2 52.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.99 178.437 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 42.3 p -89.72 -179.14 5.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.983 -173.46 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.4 m -70.01 -33.66 72.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.026 -177.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 24.0 p30 -102.23 16.88 24.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -179.794 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 18.7 m95 69.82 55.15 0.35 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 166.149 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.6 mt -99.96 123.17 43.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.267 157.163 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 9.6 mt -114.24 134.87 55.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -161.556 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 64.9 m-85 -142.49 141.64 32.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 110.959 174.347 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.8 ptmm? -103.03 159.82 15.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.285 178.424 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.6 t -153.18 136.35 15.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 110.405 173.472 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 23.8 p -96.62 -11.83 24.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.4 175.776 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -115.39 10.83 15.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.314 -157.298 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 53.4 t-80 59.86 72.1 0.54 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.568 1.167 . . . . 0.0 109.605 176.789 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 59.32 40.43 21.2 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 110.956 165.149 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.53 -58.66 1.85 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 162.446 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 14.9 p -131.16 168.75 16.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 110.418 176.156 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 71.1 m-85 -140.15 160.13 40.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 111.042 -172.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 52.5 m -138.01 131.81 31.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 110.387 172.725 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 8.4 tmm_? -71.89 136.07 46.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.169 . . . . 0.0 110.296 -179.024 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.543 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -115.93 -38.21 2.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 174.608 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.09 0 CA-C-O 116.941 -1.504 . . . . 0.0 110.325 162.284 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 41.0 mm . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 26.6 p-10 -159.11 41.36 0.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -170.22 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 76.6 p -123.18 165.63 16.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.374 170.699 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 77.2 m-85 -62.42 -48.54 79.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 111.001 -175.336 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 62.0 m-20 -73.79 -34.57 64.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.283 -178.394 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.37 -53.63 24.22 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.532 1.145 . . . . 0.0 110.99 -173.445 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 62.8 t -65.46 -39.17 84.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 0.792 . . . . 0.0 109.307 -177.843 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.19 -45.27 65.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 178.616 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -70.84 -39.14 73.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -177.407 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 22.1 t80 -64.97 -32.47 74.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 110.993 -173.757 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.73 -57.32 12.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.451 1.094 . . . . 0.0 109.281 176.203 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -58.94 -39.0 76.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -176.258 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 24.3 ttt-85 -68.79 -64.45 0.86 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 110.296 -171.172 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 82.6 m-85 -90.98 -7.78 51.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.972 -170.769 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 38.8 tttp 67.59 34.05 4.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.296 179.182 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 11.1 ptt180 -169.16 176.89 5.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 172.558 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.9 mt -68.35 164.97 38.58 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.324 168.583 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 164.8 32.71 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.406 1.74 . . . . 0.0 111.041 164.336 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -90.12 5.84 45.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -167.13 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 40.3 p-10 -81.24 -5.05 57.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 175.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 19.6 m-85 -111.69 123.47 50.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 111.024 171.86 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.1 pt -107.72 171.18 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.329 164.941 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -84.7 164.92 18.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.392 -173.891 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 80.4 mttt -57.51 -46.49 83.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 177.103 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 70.1 m -57.72 -30.33 65.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 110.017 -174.186 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -72.0 -58.16 3.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.276 -178.656 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.12 -42.75 40.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 177.256 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.19 -39.2 89.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -173.086 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.57 -36.6 78.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 177.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 69.0 mt -74.9 -15.37 60.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 0.0 109.34 -178.284 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 115.16 9.2 13.63 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 166.26 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -59.99 139.09 57.66 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 171.056 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 25.5 t -104.2 -32.62 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 109.336 -160.334 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 66.24 33.67 7.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.438 1.086 . . . . 0.0 109.32 176.133 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 32.6 t -161.38 -57.62 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.99 177.119 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.72 -73.2 0.59 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.329 -178.19 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -71.0 151.18 48.68 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.444 1.09 . . . . 0.0 110.992 -173.817 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.5 p-10 -88.49 168.44 12.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 0.763 . . . . 0.0 109.3 176.829 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.1 tp -69.79 -57.29 5.28 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.277 -168.896 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.87 -24.82 62.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.275 -167.284 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 37.6 tt0 -58.12 -48.47 80.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.787 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 86.9 t -94.62 -43.15 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.323 -168.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -136.68 86.65 21.95 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.148 . . . . 0.0 109.312 -175.067 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 170.03 21.32 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.497 1.788 . . . . 0.0 110.991 -172.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 96.53 -7.67 66.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.474 1.109 . . . . 0.0 110.954 152.721 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . 0.436 ' HG2' ' N ' ' A' ' 49' ' ' SER . 0.0 OUTLIER -155.83 164.85 38.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 0.745 . . . . 0.0 109.282 -166.2 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' SER . . . . . 0.436 ' N ' ' HG2' ' A' ' 48' ' ' LYS . 66.4 m -118.09 174.34 6.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.013 -177.208 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 38.9 mm -78.0 148.58 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.247 171.377 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.81 168.01 35.55 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.534 1.146 . . . . 0.0 110.975 164.631 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.79 11.95 69.79 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 177.684 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -97.25 163.6 12.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.769 . . . . 0.0 109.287 176.154 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 93.1 t -80.36 145.29 9.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.161 . . . . 0.0 109.36 -169.877 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 71.9 t80 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.996 -177.208 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.359 1.121 0 O-C-N 124.509 1.794 . . . . 0.0 111.015 -176.3 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 41.7 ttm180 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 6.9 m -123.5 159.05 29.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.42 170.473 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 62.7 m95 -119.14 147.2 44.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 108.001 -174.591 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 84.7 mtt-85 -135.94 149.5 48.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 171.647 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.8 pt-20 -115.24 159.2 21.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.288 -174.314 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.14 150.96 27.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 176.701 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 50.8 m-20 -78.7 143.25 36.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -175.421 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.9 mm -122.77 130.25 74.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 170.321 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 175.812 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.02 114.99 5.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.309 174.325 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 63.6 mtm-85 -140.73 157.27 45.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.319 -172.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.1 tt -118.11 135.01 54.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 168.307 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 7.3 t -124.28 130.26 73.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.326 -174.038 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.3 p90 -130.28 147.14 51.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 111.0 -175.617 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 63.4 p -89.94 172.91 8.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.026 -175.756 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 14.7 m -57.07 -45.76 83.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 109.995 178.293 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 19.1 p-10 -95.34 20.54 9.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -175.731 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 23.3 m95 69.22 54.88 0.42 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 108.018 161.41 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.0 mt -104.0 122.35 45.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 109.282 160.765 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 19.0 mt -111.47 132.87 58.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -159.523 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 75.1 m-85 -140.04 153.14 46.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 110.951 174.211 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.0 pttm -117.66 158.91 23.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.339 178.527 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.8 t -150.35 144.43 25.49 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.101 . . . . 0.0 110.423 170.708 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 60.4 p -126.31 9.28 7.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.393 168.617 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -115.57 30.4 7.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 -170.287 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . 0.458 ' O ' ' C ' ' A' ' 102' ' ' TYR . 7.4 t-80 68.02 51.34 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.617 174.316 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.458 ' C ' ' O ' ' A' ' 101' ' ' HIS . 5.9 p90 29.84 57.63 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 111.006 -172.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -97.97 -44.7 6.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 167.729 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 28.0 p -135.46 169.62 17.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 110.351 169.514 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 66.1 m-85 -140.14 157.66 45.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 -171.406 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 86.3 m -133.32 134.21 43.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.358 176.17 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 56.0 ttt-85 -77.36 130.28 36.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.31 -176.726 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.556 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -103.64 -39.83 6.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.346 -176.756 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 10.0 ttm-85 . . . . . 0 C--O 1.25 1.099 0 CA-C-O 116.982 -1.485 . . . . 0.0 110.251 169.324 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 58.8 mt . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 46.1 p-10 -159.4 38.17 0.2 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 109.288 -179.355 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 30.1 p -110.7 171.77 7.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -172.188 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 68.0 m-85 -65.78 -49.66 67.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.945 -179.324 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 64.0 m-20 -71.93 -34.08 68.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 -176.628 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.21 -50.6 9.98 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.454 1.096 . . . . 0.0 110.997 -172.084 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 56.4 t -59.17 -41.47 83.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.562 0.801 . . . . 0.0 109.293 175.588 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.17 -36.23 70.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.335 -176.348 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.49 -48.11 70.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -178.495 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 -62.78 -34.3 76.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.975 -170.838 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -55.32 -55.23 33.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.285 177.717 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.4 mm -60.09 -43.4 92.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.138 . . . . 0.0 109.316 179.181 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttt85 -64.67 -63.87 1.01 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 -165.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 27.7 m-85 -98.79 -0.59 42.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.978 -171.326 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.1 tmtp? 73.54 29.04 1.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 109.352 175.528 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 22.2 ptt-85 -170.57 173.07 5.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 177.055 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.6 mt -61.95 164.98 8.91 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 175.773 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 167.14 27.71 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.512 1.796 . . . . 0.0 111.029 166.664 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 34.1 t70 -89.17 5.56 44.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -168.205 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 44.0 p-10 -79.29 -9.78 59.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.324 177.402 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.9 m-85 -112.67 125.48 54.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 177.591 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 29.5 pt -105.69 167.89 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 166.734 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.99 162.34 21.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 110.385 179.54 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 21.7 mtpp -53.33 -41.98 66.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 174.746 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.7 m -59.02 -38.04 78.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.163 . . . . 0.0 110.021 -174.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 37.5 mm-40 -73.57 -46.39 47.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 110.292 -174.345 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -53.37 -44.92 68.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.168 . . . . 0.0 109.268 174.351 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.6 -39.69 88.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.995 -173.059 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.79 -37.56 79.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.143 . . . . 0.0 109.33 178.327 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 43.9 mt -73.94 -20.34 60.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 -178.502 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.94 15.24 8.01 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.521 1.138 . . . . 0.0 110.993 167.501 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 22.3 t90 -59.78 143.86 49.92 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 166.295 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.5 t -127.11 142.45 43.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.294 170.068 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -86.43 54.92 3.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -178.321 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 38.1 m -165.54 -55.03 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 1.169 . . . . 0.0 110.012 -176.029 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 99.2 mttt -130.03 155.72 45.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.283 176.691 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 74.94 106.19 0.09 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.162 . . . . 0.0 111.031 -177.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.9 p-10 -64.81 165.1 11.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 0.773 . . . . 0.0 109.222 -179.557 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.0 tp -66.67 -57.56 6.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 -168.784 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.69 -26.92 47.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 -167.881 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 42.2 tt0 -56.27 -50.15 72.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.592 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 57.8 t -96.79 -35.58 5.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.263 -167.795 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -127.94 86.13 58.93 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 175.344 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 138.23 22.68 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.46 1.769 . . . . 0.0 110.987 -176.631 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.23 22.27 48.88 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 163.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.03 155.78 34.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 0.756 . . . . 0.0 109.326 172.559 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.0 m -116.11 -172.04 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.98 178.005 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 40.1 mm -84.13 147.55 5.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 172.917 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.76 165.6 34.25 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.514 1.133 . . . . 0.0 110.993 162.465 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.25 10.15 75.01 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 177.394 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -97.67 161.09 13.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.484 0.755 . . . . 0.0 109.281 177.899 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 23.1 t -80.54 148.11 5.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.313 -162.305 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 31.7 t80 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 111.023 -160.661 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.9 mt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.206 0 O-C-N 124.447 1.762 . . . . 0.0 111.04 -175.248 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 53.3 ttp180 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.328 -0.249 . . . . 0.0 110.328 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.8 m -123.21 154.66 38.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.425 -179.502 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 48.5 m95 -112.91 146.85 38.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 108.018 -168.815 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 50.0 mtt85 -135.2 143.86 46.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 110.308 178.793 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -105.1 166.14 10.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -172.823 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.83 149.28 18.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 174.301 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 14.8 m-20 -76.58 143.41 40.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -172.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 12.4 mm -124.26 126.39 72.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 109.285 170.922 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.259 -177.292 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -75.22 113.67 12.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.246 168.668 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 46.3 mtp180 -130.59 155.12 47.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.301 -166.85 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.8 tt -122.34 132.3 54.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 162.821 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 9.4 t -126.49 130.07 71.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 109.303 -174.279 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 44.7 p90 -130.43 148.34 52.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.974 -175.756 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 51.5 p -89.94 177.51 6.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.988 -171.89 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 67.6 m -59.81 -47.14 86.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 110.021 175.588 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -92.84 12.44 23.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.276 -176.696 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 47.8 m95 73.82 47.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 107.984 159.926 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.5 mt -90.02 123.48 33.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 158.014 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.5 mt -109.23 133.0 55.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -164.372 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.8 m-85 -139.46 152.67 47.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.993 174.278 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.07 163.8 17.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 0.0 109.279 178.508 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 5.1 t -155.61 146.91 22.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.395 174.135 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 26.1 p -119.08 3.51 11.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 110.375 172.603 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -115.04 5.95 15.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.328 -166.098 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 81.8 t60 58.67 85.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.592 176.409 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.5 t80 60.66 28.19 17.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 111.008 159.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.59 -64.09 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.28 168.429 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.5 p -134.29 166.89 21.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 110.392 -177.355 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 66.3 m-85 -140.32 162.6 34.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 110.975 -174.552 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 53.2 m -140.78 133.12 28.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.418 174.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 4.4 tpp85 -73.56 127.21 32.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.332 178.181 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.5 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -111.97 -23.65 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.319 175.36 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . 0.5 ' C ' ' O ' ' A' ' 108' ' ' ILE . 24.2 ptt-85 . . . . . 0 C--O 1.25 1.098 0 CA-C-O 117.015 -1.469 . . . . 0.0 110.313 179.821 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.7 mm . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 34.3 p-10 -159.35 37.88 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -174.211 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 40.5 p -114.6 171.78 7.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.38 -179.495 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 83.3 m-85 -64.79 -54.54 29.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.962 -175.923 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -78.18 -23.58 47.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 -174.844 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -72.85 -54.38 7.29 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.484 1.115 . . . . 0.0 111.01 -178.359 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 50.8 t -61.95 -37.76 79.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.431 0.724 . . . . 0.0 109.281 179.902 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.77 -40.32 69.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.27 -41.71 66.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 -174.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -59.35 -39.78 84.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.997 -179.177 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mt -56.06 -57.53 11.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 176.47 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.8 mm -54.8 -45.29 74.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -176.342 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 24.9 ttt180 -72.02 -64.95 0.84 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 110.272 -168.567 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 51.8 m-85 -89.64 -10.56 45.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.997 -168.34 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 67.9 tttt 70.0 34.68 2.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.298 178.043 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.3 ptm180 -166.48 170.33 12.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 110.315 172.158 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.7 mt -65.02 166.4 12.72 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.15 . . . . 0.0 109.276 170.554 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 166.68 28.7 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.517 1.798 . . . . 0.0 110.976 163.276 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.2 t70 -88.63 3.66 49.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -167.699 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 40.6 p-10 -81.22 -6.48 58.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 -179.486 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.8 m-85 -111.34 118.1 34.92 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.989 176.543 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 41.0 pt -103.04 172.41 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 168.898 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -88.74 168.33 12.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 110.431 -176.307 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 41.2 mmtt -55.08 -55.69 28.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 176.878 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 32.8 m -59.4 -20.7 56.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.989 -172.01 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -73.01 -66.66 0.65 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 173.767 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -43.94 -45.61 7.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.278 -179.409 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.23 -42.87 96.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.053 -174.291 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.12 -38.39 82.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -173.715 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 73.6 mt -64.15 -65.26 0.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.242 179.59 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 166.03 44.21 0.02 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 160.214 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 21.1 t90 -85.74 131.92 34.23 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.991 -1.115 . . . . 0.0 107.991 179.398 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 21.9 t -104.84 -18.09 7.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.316 -163.832 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.59 32.37 18.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 -174.61 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 11.7 t -168.76 -66.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 0.0 110.018 174.779 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.1 tptm -87.7 109.68 19.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 178.692 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 90.54 132.92 5.28 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.47 1.106 . . . . 0.0 111.014 178.831 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -77.91 170.39 16.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 0.74 . . . . 0.0 109.275 -177.651 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.0 tp -66.5 -58.97 4.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 -171.612 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.49 -29.45 16.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -170.079 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 41.7 tt0 -49.43 -58.99 4.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.26 -179.533 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 3.0 p -98.97 -23.91 4.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -166.542 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.12 86.11 52.36 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 173.369 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 152.56 41.01 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.515 1.797 . . . . 0.0 111.02 -174.394 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 75.05 5.78 77.07 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.523 1.14 . . . . 0.0 110.961 173.706 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 10.8 mptt -129.62 136.47 49.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 0.758 . . . . 0.0 109.29 -162.353 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -111.61 -173.82 2.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.967 161.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 29.2 mm -89.93 153.54 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.268 170.603 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 176.4 173.32 41.92 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.474 1.109 . . . . 0.0 110.94 162.622 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 83.12 13.1 77.99 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 177.638 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 44.2 m-20 -87.16 148.31 25.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 0.75 . . . . 0.0 109.32 173.436 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 24.0 t -80.76 134.74 26.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.265 179.748 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.976 -178.18 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 8.1 mt . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.14 0 O-C-N 124.525 1.803 . . . . 0.0 110.971 -178.769 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.6 ttp180 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.0 m -125.61 160.44 29.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.428 -177.738 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 63.3 m95 -120.59 142.37 49.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 108.025 -178.374 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 18.3 mtt-85 -137.14 147.69 46.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 -174.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 1.7 pt-20 -113.41 165.17 12.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 110.331 -168.044 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -162.5 151.0 14.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 174.701 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 49.0 m-20 -77.97 143.67 37.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -174.787 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 38.2 mm -121.66 132.16 71.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 174.491 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 89.2 m-20 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 172.578 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -62.4 124.48 21.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 165.227 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 2.5 mtt-85 -150.13 163.46 38.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 110.314 -162.294 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.5 tt -137.39 139.52 40.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 173.688 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.6 t -126.19 128.96 72.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -176.637 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -130.2 150.08 51.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -176.557 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -95.04 171.92 8.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.055 -177.361 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 44.8 m -59.35 -43.39 92.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.993 -175.373 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 41.6 p30 -97.18 17.17 17.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.331 -176.112 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.5 m95 72.28 53.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 161.692 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.7 mp -96.38 124.26 40.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 152.227 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 10.4 mt -121.2 134.69 63.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -160.501 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.3 m-85 -141.65 140.97 33.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 111.054 179.603 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -104.89 158.45 16.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.283 -177.221 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -152.98 137.18 16.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 110.407 176.593 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 20.8 p -104.2 -9.27 18.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.399 174.617 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 4.5 p30 -115.4 22.28 13.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.368 -164.605 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . 0.438 ' O ' ' C ' ' A' ' 102' ' ' TYR . 0.4 OUTLIER 73.79 63.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.589 166.055 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.438 ' C ' ' O ' ' A' ' 101' ' ' HIS . 3.9 p90 23.73 70.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 110.965 -162.476 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.36 -51.79 3.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 158.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 27.8 p -135.76 170.79 15.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.382 173.443 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -140.21 152.4 45.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -165.387 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 80.7 m -137.39 133.36 34.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.396 167.656 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 29.7 ttp180 -66.98 136.03 54.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -179.807 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.565 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -97.25 -42.63 11.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.292 -178.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.4 ttm-85 . . . . . 0 C--O 1.25 1.126 0 CA-C-O 117.0 -1.476 . . . . 0.0 110.277 177.747 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 66.1 mt . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 48.4 p-10 -159.32 41.26 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -176.311 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 42.5 p -117.98 171.64 7.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 -177.205 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 79.2 m-85 -61.85 -52.27 64.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 -175.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 27.3 m-20 -76.25 -26.04 55.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.341 -172.789 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -77.29 -50.86 6.43 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 -176.022 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 54.0 t -59.64 -39.44 79.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.488 0.757 . . . . 0.0 109.297 175.567 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.98 -36.67 75.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.333 -177.809 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.52 -43.66 80.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 -175.095 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 -62.12 -39.16 91.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 111.02 -177.77 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -55.42 -55.88 26.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 176.684 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 28.4 mm -54.95 -45.88 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 -178.87 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.2 ttt85 -66.64 -67.1 0.48 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -168.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 35.6 m-85 -95.92 -4.79 42.83 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.133 . . . . 0.0 110.961 -167.084 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 62.7 tttt 73.88 30.82 1.28 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 175.334 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 22.2 ptt-85 -167.45 171.71 10.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.304 176.202 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.3 mt -67.88 165.49 31.31 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 176.839 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 164.9 32.47 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.515 1.797 . . . . 0.0 111.007 167.667 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.3 t70 -90.3 3.34 53.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 -167.05 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 38.3 p-10 -80.83 -16.06 54.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.448 1.093 . . . . 0.0 109.319 178.279 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 13.5 m-30 -101.57 115.04 29.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 110.977 177.513 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 11.5 pt -92.42 176.87 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 109.291 173.005 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 p -93.73 172.5 8.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.138 . . . . 0.0 110.403 179.252 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 22.2 mmtm -55.05 -50.15 69.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 174.679 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.3 m -57.85 -34.58 69.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 -170.279 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 15.5 mm100 -69.86 -48.45 58.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 -177.387 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.61 -46.48 84.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 179.036 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.29 -40.88 98.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 110.039 -174.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.32 -37.47 87.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.277 -179.069 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.8 mt -71.51 -20.07 62.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.095 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.76 11.52 11.25 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 168.301 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.9 t90 -59.84 142.97 52.45 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 172.768 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 22.0 t -130.21 137.37 56.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 171.496 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -86.76 57.17 4.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -176.059 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -179.0 -50.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.115 . . . . 0.0 109.939 -173.609 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -84.48 -57.11 3.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 -170.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -127.78 140.81 12.09 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.475 1.11 . . . . 0.0 111.0 -169.21 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -70.35 166.69 19.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 0.781 . . . . 0.0 109.307 -179.861 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.0 tp -68.89 -58.76 3.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 -165.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -54.06 -28.56 39.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -167.205 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -58.51 -49.45 77.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 110.292 -176.487 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 72.0 t -94.28 -34.95 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 -170.309 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.03 86.07 55.61 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.113 . . . . 0.0 109.314 178.688 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 156.95 43.01 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.511 1.795 . . . . 0.0 111.013 -174.907 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 77.82 0.31 74.35 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.526 1.141 . . . . 0.0 111.025 174.163 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.5 mptt -128.55 135.77 49.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 0.766 . . . . 0.0 109.301 -159.745 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 3.6 m -114.74 -179.84 3.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 110.008 164.907 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 33.2 mm -91.07 151.58 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 172.102 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -176.13 166.55 37.73 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.479 1.112 . . . . 0.0 110.932 160.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 92.8 9.59 60.96 Favored Glycine 0 CA--C 1.53 1.027 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 -177.856 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 58.5 m-20 -84.64 157.67 21.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 0.752 . . . . 0.0 109.275 177.091 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.2 t -80.64 143.61 12.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -175.054 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 65.0 t80 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.094 . . . . 0.0 111.002 -173.544 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.5 mt . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.186 0 O-C-N 124.491 1.785 . . . . 0.0 110.982 -176.192 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.9 ttm180 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.2 m -100.38 158.74 15.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.377 -171.225 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 68.1 m95 -128.23 146.08 50.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 108.008 175.78 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 25.3 mtt180 -137.07 151.1 48.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.305 174.082 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.3 pt-20 -112.91 168.86 9.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -176.557 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.61 153.25 22.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 174.873 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 37.7 m-20 -75.49 144.05 42.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.268 -173.807 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 44.7 mm -120.59 126.4 75.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.36 174.07 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 41.6 m-20 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -174.363 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -76.17 116.08 16.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -172.087 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 94.1 mtt180 -146.78 150.23 34.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 110.342 -171.544 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.6 tp -111.67 133.17 54.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 0.0 109.327 172.292 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.5 t -124.1 124.43 68.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -174.23 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 46.3 p90 -130.31 148.53 52.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 111.02 -173.831 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -90.2 179.65 5.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 -173.807 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 4.7 m -64.21 -46.0 85.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.035 -178.575 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 16.6 p-10 -93.8 15.28 16.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 109.291 -178.475 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 27.5 m95 73.38 50.87 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 108.03 160.251 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -97.13 122.68 40.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 109.313 158.315 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 53.3 mt -116.3 134.3 60.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.302 -157.039 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 68.9 m-85 -137.98 150.12 46.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 178.375 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -112.62 154.58 25.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -178.761 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 t -150.88 130.4 13.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 110.421 173.237 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 12.3 p -95.08 -15.29 23.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 110.395 174.342 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -115.28 8.61 15.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 -159.716 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 66.2 t60 62.75 93.97 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.573 172.43 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 24.3 m-85 59.47 21.91 10.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.976 160.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.54 -60.74 1.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.315 177.864 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 24.9 p -135.77 166.87 22.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 110.413 176.029 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 57.3 m-85 -140.28 156.71 46.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.997 -176.18 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 57.9 m -140.92 132.87 27.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 110.397 170.787 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 31.5 ttp180 -72.07 138.68 48.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.264 -177.003 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.561 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -108.37 -37.75 3.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 176.938 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 53.9 ttt85 . . . . . 0 C--O 1.251 1.135 0 CA-C-O 117.01 -1.471 . . . . 0.0 110.319 161.977 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 73.3 mt . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -159.23 39.44 0.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.326 -167.877 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 75.5 p -123.48 163.05 21.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 110.364 175.941 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -61.57 -48.26 81.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 111.018 -175.2 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -72.51 -37.05 68.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.279 -178.884 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.28 -51.7 36.35 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.492 1.12 . . . . 0.0 110.998 -171.779 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 71.4 t -66.15 -41.16 88.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 0.756 . . . . 0.0 109.293 -178.653 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.35 -44.24 65.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.314 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.9 -42.33 81.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 -178.398 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 34.1 t80 -67.53 -30.87 70.64 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 111.012 -170.26 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -56.37 -58.95 5.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 176.043 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -64.06 -36.39 76.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -172.617 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.0 ttm-85 -70.1 -64.7 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 110.28 -173.079 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 92.2 m-85 -92.35 -3.39 55.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 111.016 -170.519 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 20.4 mtmm 64.26 37.85 8.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 175.081 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.9 ptt-85 -168.81 175.94 5.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.313 170.122 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 56.2 mt -69.42 164.72 46.93 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.296 165.504 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 164.29 33.6 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.467 1.772 . . . . 0.0 110.968 164.668 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 35.7 t70 -90.31 3.75 52.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -166.851 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 35.9 p-10 -79.51 -8.14 58.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.276 179.334 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.3 m-30 -104.11 116.72 32.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.957 175.197 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 12.5 pt -90.06 169.54 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.256 168.587 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -85.17 164.89 17.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 110.393 178.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 59.6 mttm -52.96 -52.82 56.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 173.147 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.0 m -55.96 -30.49 61.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 110.033 -170.369 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -68.79 -59.88 2.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.489 1.118 . . . . 0.0 110.302 178.678 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.94 -42.47 62.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -178.777 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -68.85 -38.97 80.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 109.989 -171.282 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.48 -37.48 75.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 178.659 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 40.0 mt -75.08 -18.21 60.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -177.126 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.48 28.31 3.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.437 1.086 . . . . 0.0 110.984 170.481 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -81.79 132.35 35.28 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 171.826 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 14.6 t -104.91 -20.6 5.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -163.371 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.44 40.36 14.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.321 -175.732 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 30.5 t -165.32 -55.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 110.011 178.005 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.1 ptpt -130.79 150.45 51.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 176.046 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 71.65 102.2 0.06 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 110.951 -168.326 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -66.01 166.78 10.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 0.759 . . . . 0.0 109.302 -172.138 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.9 tp -64.86 -59.32 4.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -170.11 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.87 -30.63 24.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.275 -169.754 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -61.71 -45.4 94.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.324 -177.385 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 77.3 t -85.16 -45.51 17.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -173.513 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.54 86.45 49.42 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -177.506 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 135.82 19.64 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.507 1.793 . . . . 0.0 111.004 -175.686 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 91.38 16.16 53.69 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.528 1.143 . . . . 0.0 110.989 163.427 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.71 148.72 27.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.315 173.899 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -106.25 -173.42 2.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.964 -176.572 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.1 mm -88.19 147.09 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 165.274 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 179.87 170.1 41.04 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.502 1.127 . . . . 0.0 111.029 164.652 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.44 8.13 78.1 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 176.009 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -100.12 157.28 16.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 0.758 . . . . 0.0 109.308 -177.619 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.3 t -80.32 143.89 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 -174.263 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 178.519 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.6 mt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.166 0 O-C-N 124.487 1.782 . . . . 0.0 111.011 -177.446 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 39.3 ttp180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 4.8 m -109.52 162.28 14.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.381 -179.064 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 73.6 m95 -122.67 140.58 52.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 108.0 174.287 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 97.8 mtt180 -132.95 149.65 52.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.242 177.228 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -117.06 161.6 19.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -173.542 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.01 151.12 23.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 176.052 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 16.0 m-20 -73.26 150.31 42.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 -177.552 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.494 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 15.1 mm -120.03 155.44 22.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.268 168.197 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . 0.494 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 65.1 m-80 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.308 -178.679 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -82.59 106.72 14.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.131 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 32.1 mtp85 -138.48 161.93 35.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.325 -173.522 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.2 tt -126.73 134.79 50.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.323 170.773 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 9.1 t -127.04 126.61 68.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 -176.502 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 53.4 p90 -130.25 144.91 51.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 111.01 -173.439 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 86.6 p -91.98 171.47 9.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.985 -173.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 13.8 m -58.09 -47.13 84.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.99 -179.224 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 56.5 p30 -94.54 20.59 8.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.278 -173.858 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 40.2 m95 72.23 56.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 107.987 160.306 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.6 mp -104.93 126.93 52.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.328 157.315 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 17.4 mt -110.79 135.58 49.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 -166.247 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.8 m-85 -142.32 149.91 40.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 173.614 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.61 162.15 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.301 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.6 t -154.81 143.35 20.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.414 176.089 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 30.1 p -113.46 0.14 14.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.429 169.903 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -115.44 30.09 7.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -163.359 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . 0.441 ' O ' ' C ' ' A' ' 102' ' ' TYR . 35.3 t60 68.41 52.14 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.622 170.209 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.441 ' C ' ' O ' ' A' ' 101' ' ' HIS . 6.5 p90 29.12 58.89 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 111.013 -172.549 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -99.94 -49.81 4.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 165.725 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.4 p -126.41 170.86 11.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.42 167.498 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -140.19 161.09 38.47 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.457 1.098 . . . . 0.0 111.019 -172.823 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 66.8 m -139.83 134.86 32.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.36 174.264 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 22.8 ttp180 -78.25 135.19 37.51 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 110.33 -174.1 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.556 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -105.57 -39.5 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 179.606 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 44.7 ttt85 . . . . . 0 C--O 1.251 1.156 0 CA-C-O 116.982 -1.485 . . . . 0.0 110.297 168.347 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 88.4 mt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 26.7 p-10 -159.18 37.38 0.21 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.351 -172.262 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 73.4 p -120.85 165.98 14.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 110.386 176.198 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 56.4 m-85 -61.2 -47.21 87.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 111.012 -177.355 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -74.2 -38.77 63.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -177.489 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -68.4 -47.53 57.09 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -171.726 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 78.9 t -67.24 -40.69 85.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 0.769 . . . . 0.0 109.314 -179.836 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.05 -42.06 76.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.246 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.02 -43.24 96.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -179.492 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 24.0 t80 -69.15 -34.19 74.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.995 -171.561 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.4 mt -57.76 -58.37 8.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 172.687 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.4 mm -54.29 -41.11 50.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -175.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 ttm180 -71.63 -65.19 0.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.342 -171.073 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 85.5 m-85 -94.86 -5.39 45.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.022 -167.372 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 59.71 44.5 14.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 -179.202 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.1 ptp180 -165.2 173.66 11.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 110.296 168.387 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 51.0 mt -69.8 162.38 68.35 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 168.191 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 166.17 29.79 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.499 1.789 . . . . 0.0 111.024 166.2 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -90.35 3.72 52.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -167.695 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 23.2 p-10 -80.68 -7.72 59.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.377 -178.723 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.0 m-85 -104.0 127.64 51.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 111.036 177.207 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.4 pt -101.2 164.77 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.24 169.512 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -86.0 164.35 17.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.426 179.494 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 5.6 mtpm? -54.88 -47.91 73.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 109.25 176.101 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.1 m -59.15 -32.64 70.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 110.049 -174.224 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -68.9 -59.4 3.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.293 179.061 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.96 -42.42 48.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.867 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -65.58 -40.06 92.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 110.041 -173.526 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.63 -36.52 78.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 178.723 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 67.7 mt -74.69 -18.03 60.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -178.398 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.82 10.73 12.07 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.555 1.159 . . . . 0.0 110.986 168.053 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -60.62 142.98 54.96 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.999 -1.112 . . . . 0.0 107.999 173.694 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 31.2 t -128.69 141.14 47.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 170.781 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -87.44 52.55 2.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -172.28 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.1 m -179.21 -57.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.983 -173.789 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.0 tpmt? -79.75 -54.28 6.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.339 -167.176 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -120.18 136.47 11.61 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.128 . . . . 0.0 111.017 -174.85 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -70.89 165.64 22.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 0.747 . . . . 0.0 109.333 179.043 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 17.7 tp -69.52 -59.87 2.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -164.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.1 -26.82 40.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 -166.444 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.4 tm-20 -59.18 -47.42 85.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 -178.078 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 93.1 t -92.72 -43.73 13.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.294 -171.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.2 86.6 53.59 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.282 -176.59 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.9 155.56 43.41 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.498 1.789 . . . . 0.0 111.021 -177.264 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 94.37 -5.25 70.81 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.522 1.139 . . . . 0.0 110.994 160.873 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 6.2 mptt -137.22 167.26 21.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 0.767 . . . . 0.0 109.291 -174.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -119.56 -173.37 2.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 110.014 168.489 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 39.4 mm -87.14 144.16 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 166.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -175.37 165.03 35.73 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.468 1.105 . . . . 0.0 110.988 167.175 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.61 13.31 67.74 Favored Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 -175.104 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 46.8 m-20 -81.1 148.49 29.61 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 0.771 . . . . 0.0 109.3 170.716 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 96.4 t -80.56 140.42 16.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 109.32 178.838 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 77.2 t80 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 110.983 -169.698 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 3.9 mt . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.178 0 O-C-N 124.503 1.791 . . . . 0.0 111.015 -176.448 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 19.9 tpp180 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.338 -0.245 . . . . 0.0 110.338 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.1 m -94.99 156.09 16.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.369 178.801 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 77.8 m95 -134.63 143.08 47.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.127 . . . . 0.0 108.04 -172.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 77.9 mtp180 -139.17 151.8 46.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.34 172.638 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -123.92 163.18 21.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 110.325 -170.513 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.24 156.93 33.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.556 1.16 . . . . 0.0 109.281 176.314 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 57.8 m-20 -79.46 149.97 31.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -175.753 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.402 ' O ' ' O ' ' A' ' 76' ' ' ASN . 13.0 mm -121.62 128.28 75.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 171.326 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . 0.402 ' O ' ' O ' ' A' ' 75' ' ' ILE . 2.0 m-80 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.334 179.388 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -114.65 105.91 13.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 -169.912 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.6 mtt180 -140.7 150.89 44.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 -162.474 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 7.5 tp -104.98 139.21 40.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 170.57 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 21.7 t -129.51 121.51 53.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 179.53 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.9 p90 -130.2 150.93 51.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 111.013 -171.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 54.6 p -91.92 176.7 6.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 -173.776 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.1 m -55.49 -48.2 74.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.046 178.708 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 17.4 p-10 -97.05 20.01 11.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 -173.161 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.6 m95 68.59 52.08 0.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 166.022 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -96.13 121.38 37.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 157.529 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.4 mt -115.27 134.42 58.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -154.349 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 69.3 m-85 -139.45 151.38 46.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 111.003 175.408 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 57.7 pttt -115.97 157.68 24.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 176.092 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 6.0 t -151.54 134.79 15.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 0.0 110.362 171.565 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 24.9 p -99.68 -9.25 23.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 110.363 174.416 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -108.4 -2.74 18.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 109.332 -168.783 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 66.6 t-80 58.53 84.77 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.604 -178.928 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 29.9 t80 60.12 40.44 18.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.939 162.78 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.53 -57.21 2.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 151.654 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 35.1 p -137.86 171.49 14.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.394 178.132 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.5 m-85 -140.18 169.11 18.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.992 -178.651 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 44.2 m -137.16 132.41 33.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 110.409 169.035 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 48.0 ttp180 -85.2 119.97 26.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 110.286 -176.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.519 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -111.81 -23.28 4.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 -173.342 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . 0.519 ' C ' ' O ' ' A' ' 108' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.108 0 CA-C-O 116.984 -1.484 . . . . 0.0 110.281 -177.833 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 67.5 mt . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.2 p30 -159.25 36.84 0.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -168.56 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.0 p -121.05 166.47 13.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.39 176.179 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 57.3 m-85 -63.02 -48.63 77.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 111.039 -177.435 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -71.22 -39.31 71.8 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.421 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.91 -50.79 44.6 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.509 1.131 . . . . 0.0 111.002 -170.789 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 68.0 t -66.88 -40.01 84.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.497 0.763 . . . . 0.0 109.311 -177.412 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.32 -43.43 78.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.29 178.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.34 -40.49 89.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.303 -177.41 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -68.51 -35.58 77.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 111.0 -174.337 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.5 mt -57.22 -58.9 6.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.451 1.094 . . . . 0.0 109.304 171.88 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.9 mm -54.1 -40.49 46.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 -174.076 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 27.9 ttt180 -72.58 -67.37 0.56 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 -173.046 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 77.5 m-85 -91.84 -7.16 50.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.997 -166.572 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 53.1 mtmt 59.98 46.15 11.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.148 . . . . 0.0 109.292 -178.902 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.6 ptt180 -164.04 175.09 10.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 110.307 167.162 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 59.0 mt -74.59 164.03 64.15 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.32 167.174 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 166.16 29.81 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.567 1.825 . . . . 0.0 111.029 165.544 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -90.19 5.29 47.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 -167.441 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -83.23 -1.84 54.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 178.14 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.0 m-85 -112.96 126.31 55.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 172.922 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 28.4 pt -105.02 164.51 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 168.165 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.66 163.51 21.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.394 -178.164 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -50.96 -46.36 61.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 109.34 174.868 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 38.6 m -58.16 -38.74 77.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.967 -171.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 70.1 mm-40 -69.49 -47.24 64.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -176.249 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -60.6 -42.19 96.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.28 -39.13 78.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.945 -172.196 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.34 -38.81 74.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 0.0 109.323 176.714 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 44.1 mt -75.09 -18.05 60.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -177.308 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.82 13.89 9.04 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.517 1.136 . . . . 0.0 110.982 167.218 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.5 t90 -64.42 143.87 57.59 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 172.429 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 17.4 t -130.58 143.16 41.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.292 168.189 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -83.89 60.33 5.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.068 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 179.68 -48.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.982 -174.751 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.1 tppp? -128.27 133.77 48.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 -177.611 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 75.74 99.48 0.13 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.461 1.101 . . . . 0.0 111.017 -177.253 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.1 p-10 -61.62 164.63 5.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 0.0 109.311 -177.768 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.4 tp -64.98 -60.09 3.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.276 -166.761 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -52.19 -29.54 22.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -167.851 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 tm-20 -60.62 -46.93 88.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.267 -177.017 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 85.8 t -89.94 -42.35 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -171.919 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -134.79 86.86 32.16 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -175.301 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 149.69 37.04 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.476 1.777 . . . . 0.0 110.992 -174.287 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 99.96 -5.43 57.94 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.475 1.11 . . . . 0.0 111.034 160.055 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 6.0 mptt -136.88 160.33 39.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 0.746 . . . . 0.0 109.32 -176.283 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.1 m -113.52 -174.96 2.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.98 167.187 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 43.3 mm -86.17 141.38 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 173.311 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -177.77 168.31 39.71 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 0.0 110.976 168.566 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.89 12.06 69.26 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 177.926 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -99.97 167.85 10.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 0.757 . . . . 0.0 109.313 179.219 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.0 t -80.51 143.99 11.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -171.113 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 65.2 t80 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.967 -176.667 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.5 mt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.359 1.123 0 O-C-N 124.494 1.786 . . . . 0.0 110.955 -175.251 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 37.4 ttm180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -145.92 145.38 30.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 110.355 161.07 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.2 m95 -128.06 143.36 51.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 108.05 -174.421 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 76.0 mtt85 -136.98 141.26 42.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 -175.784 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -108.45 161.11 15.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -170.347 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -160.25 151.99 19.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 175.056 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 94.0 m-20 -78.28 150.03 33.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -179.552 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.434 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 13.5 mm -118.52 137.37 52.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 168.106 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . 0.434 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 1.3 m-80 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 175.027 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -71.95 106.04 4.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 109.333 -175.899 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 38.1 mtp180 -138.14 160.04 40.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.318 -170.838 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.6 tt -125.53 135.76 52.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 169.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 4.8 t -126.11 127.21 70.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.091 . . . . 0.0 109.263 -178.321 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -130.08 143.25 50.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 111.006 -173.485 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 21.5 p -91.67 174.14 7.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 110.016 -175.834 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 28.5 m -70.06 -34.27 72.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 110.01 -178.006 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -93.78 12.65 24.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 38.9 m95 70.78 51.51 0.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 107.998 166.07 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 11.6 mt -95.9 124.39 39.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 156.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 17.9 mt -115.44 132.16 65.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.258 -166.122 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 73.9 m-85 -141.39 151.36 43.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 111.003 173.151 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.13 162.13 19.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.243 176.697 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.5 t -156.01 131.0 9.23 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.393 178.806 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 11.4 p -98.85 -4.88 32.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.336 171.753 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -115.3 30.61 7.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -161.34 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . 0.444 ' O ' ' C ' ' A' ' 102' ' ' TYR . 9.3 t-80 69.16 51.91 0.51 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.451 1.094 . . . . 0.0 109.608 167.451 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.444 ' C ' ' O ' ' A' ' 101' ' ' HIS . 5.2 p90 29.5 59.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.965 -172.43 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.18 -53.21 3.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.143 . . . . 0.0 109.278 162.643 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.0 p -124.07 170.7 10.42 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 110.386 169.555 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.5 m-85 -140.19 163.72 31.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.969 -171.346 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 44.4 m -138.73 134.55 33.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 110.425 171.816 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 23.0 ttm105 -77.49 129.62 35.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.279 -177.571 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.546 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.3 OUTLIER -105.04 -39.02 4.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -175.624 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . 0.54 ' C ' ' O ' ' A' ' 108' ' ' ILE . 18.4 ptt180 . . . . . 0 C--O 1.25 1.081 0 CA-C-O 117.013 -1.47 . . . . 0.0 110.295 166.109 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 11.4 mm . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 39.9 p-10 -159.08 38.55 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 -163.536 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.4 p -130.46 159.64 36.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.441 174.548 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 72.1 m-85 -62.13 -49.0 77.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.993 -170.837 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -74.91 -29.9 61.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.812 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.55 -54.84 23.72 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.507 1.13 . . . . 0.0 110.996 -174.857 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.0 t -61.01 -43.09 95.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.501 0.766 . . . . 0.0 109.284 176.893 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.96 -33.1 66.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.145 . . . . 0.0 109.287 -176.332 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -74.68 -39.43 62.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -174.601 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.4 m-85 -69.23 -31.82 70.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 111.019 -175.603 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -53.45 -54.95 29.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 170.156 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.8 mm -58.7 -44.21 89.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.325 -178.632 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.5 ttm-85 -76.87 -63.05 1.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 110.311 -161.875 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -90.58 -1.36 57.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.989 -173.251 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 70.0 mmtt 65.71 34.88 7.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 109.246 179.444 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 13.1 ptt-85 -171.2 170.95 5.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.1 . . . . 0.0 110.265 170.1 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 63.7 mt -56.33 165.72 1.43 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.311 166.154 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 164.44 33.34 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.539 1.81 . . . . 0.0 110.964 166.216 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.4 t70 -90.42 2.69 55.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -166.923 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 34.9 p-10 -80.75 -8.21 59.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 -179.455 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 19.1 m-85 -104.92 125.22 50.7 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 111.001 173.458 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.2 pt -103.01 173.62 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.323 168.348 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 p -88.2 166.99 13.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 110.41 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 57.1 mttm -56.62 -42.51 78.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.335 176.812 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.1 m -59.49 -36.98 77.09 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 110.026 -174.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 16.1 mm100 -75.06 -45.24 42.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.103 . . . . 0.0 110.276 -174.115 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -52.53 -45.53 66.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.331 172.938 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.73 -39.93 94.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.019 -174.461 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.5 -37.38 83.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.122 . . . . 0.0 109.308 178.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 45.2 mt -73.08 -18.9 61.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 -178.844 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.91 12.76 9.83 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.563 1.165 . . . . 0.0 111.006 167.061 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 23.4 t90 -59.89 143.56 51.1 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.017 -1.105 . . . . 0.0 108.017 168.359 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 25.4 t -126.75 140.41 49.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 170.751 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -84.95 59.27 5.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -178.075 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 30.2 t -171.75 -53.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 0.0 110.047 -177.046 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.4 mttp -129.36 150.01 50.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.358 179.334 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 75.01 111.17 0.09 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 -177.367 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.2 p-10 -69.48 165.83 20.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 0.751 . . . . 0.0 109.281 -177.44 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.4 tp -68.67 -59.02 3.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 0.0 109.316 -167.114 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.37 -29.04 32.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.106 . . . . 0.0 109.25 -168.604 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 16.6 tp10 -57.7 -50.03 74.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.322 -177.805 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 60.9 t -94.65 -31.58 4.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.257 -167.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.3 86.25 57.05 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 174.285 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 148.54 35.54 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.521 1.8 . . . . 0.0 110.999 -175.733 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.4 -0.52 63.9 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 111.006 178.061 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.4 mptt -126.97 120.91 30.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 0.739 . . . . 0.0 109.299 -162.714 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -100.86 -176.66 3.24 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.015 172.544 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 31.5 mm -86.52 150.39 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.31 166.296 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.89 160.47 25.58 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 165.028 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 84.11 8.86 83.24 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 176.137 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -96.05 152.86 18.14 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 0.786 . . . . 0.0 109.333 178.862 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 47.2 t -80.35 137.71 21.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 109.27 -171.262 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.51 1.131 . . . . 0.0 111.014 -179.066 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.5 mt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.195 0 O-C-N 124.491 1.785 . . . . 0.0 110.988 -178.432 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.7 ttm180 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 19.5 m -106.19 159.35 16.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.415 -179.741 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 52.9 m95 -126.77 136.98 53.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 107.964 -169.399 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 31.3 mtt180 -121.86 147.65 45.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 110.305 171.036 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -106.55 162.33 13.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -178.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.27 147.54 20.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.295 174.847 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 27.2 m-20 -78.01 142.77 38.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -168.15 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 20.9 mm -121.69 141.45 42.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 173.363 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.257 176.326 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -78.78 112.46 15.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 -172.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.3 mtt180 -141.61 158.93 43.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 110.327 -170.395 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.1 tt -123.53 133.26 54.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 173.227 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.1 t -119.93 133.76 65.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 -174.382 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.8 p90 -130.05 142.81 50.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.993 179.374 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 88.3 p -89.56 174.9 7.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.975 -169.78 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 15.5 m -59.23 -51.93 67.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.02 176.784 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 29.6 p30 -91.34 13.37 17.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 -176.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 69.3 t-105 71.95 72.31 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 107.994 156.423 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.4 mt -119.4 143.74 47.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.335 151.172 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.4 mt -108.7 135.15 48.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 -167.464 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -139.52 158.65 43.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 111.047 168.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.07 163.01 18.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 176.861 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 10.0 t -155.54 136.3 13.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.403 171.197 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 21.6 p -108.93 -3.65 17.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.364 176.738 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -115.2 9.3 15.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 -165.326 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 75.1 t60 56.82 78.68 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.58 178.456 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 48.8 t80 55.68 41.64 30.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.459 1.099 . . . . 0.0 110.971 165.428 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.2 -54.0 2.99 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.302 161.4 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 27.9 p -137.93 171.45 14.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.401 175.751 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.8 m-85 -140.04 163.01 33.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 175.752 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 96.9 m -137.61 136.57 37.64 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.552 1.158 . . . . 0.0 110.401 169.83 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 10.8 ttp180 -78.35 124.02 27.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.329 175.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -105.85 -22.95 4.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -171.786 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 27.1 ttm180 . . . . . 0 C--O 1.25 1.128 0 CA-C-O 116.954 -1.498 . . . . 0.0 110.312 176.261 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 47.0 mt . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 3.5 p30 -159.3 33.57 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.311 -168.421 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 59.3 p -120.38 166.5 13.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.418 -173.025 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 78.3 m-85 -61.74 -50.59 71.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 111.056 -177.556 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -70.73 -35.6 72.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.12 . . . . 0.0 109.294 -177.461 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -71.54 -48.73 28.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.541 1.151 . . . . 0.0 110.982 -170.72 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 70.5 t -64.86 -39.25 85.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.487 0.757 . . . . 0.0 109.314 176.308 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.28 -35.18 73.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 109.31 179.51 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -45.24 86.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 109.319 -176.828 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 6.5 m-85 -57.96 -42.94 86.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 111.0 178.479 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.75 -57.15 13.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 178.189 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 7.1 mm -54.7 -46.23 73.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -175.814 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.6 ttm180 -75.02 -63.52 1.25 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.282 -166.153 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 95.2 m-85 -89.82 -4.21 57.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -170.308 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.5 tttp 73.35 29.44 1.65 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 174.056 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 17.1 ptt180 -172.22 171.49 4.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.283 175.716 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 39.6 mt -60.91 167.03 3.91 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.334 173.291 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 165.9 30.34 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.485 1.781 . . . . 0.0 110.99 161.203 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.9 t70 -90.14 4.02 51.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -166.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 25.5 p-10 -74.12 -17.82 60.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 109.285 177.63 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 57.2 m-85 -94.93 121.27 36.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 111.004 178.678 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 28.0 pt -104.37 167.59 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 161.47 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -84.68 164.23 18.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 110.387 -176.702 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 49.3 mttp -52.63 -43.57 65.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 176.365 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.7 m -59.88 -39.5 85.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 -173.786 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 48.1 mm-40 -73.88 -43.13 59.47 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 110.299 -174.638 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -56.51 -44.9 81.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 175.148 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.4 -40.29 93.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 110.012 -173.845 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.72 -38.71 78.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.489 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 37.3 mt -75.0 -17.78 60.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -176.098 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.43 29.82 2.61 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 170.232 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.6 t90 -84.98 132.32 34.36 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 174.852 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 21.5 t -104.45 -27.05 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 -162.055 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 66.1 29.78 9.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.274 176.372 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 28.0 t -166.81 -56.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.957 179.887 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 62.9 tttm -129.98 74.31 1.58 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 177.791 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 155.19 102.78 0.2 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.511 1.132 . . . . 0.0 110.991 -175.812 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.0 p-10 -72.62 166.05 23.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 0.778 . . . . 0.0 109.334 -172.87 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.9 tp -73.55 -57.52 3.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.329 -166.607 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.97 -28.28 36.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 109.267 -167.642 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.0 tt0 -53.83 -48.72 69.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.323 -177.428 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -109.57 -26.11 3.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 -164.78 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.77 86.52 52.25 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 171.576 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 147.48 33.98 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.471 1.774 . . . . 0.0 110.973 -175.554 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 69.24 15.09 69.64 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.501 1.125 . . . . 0.0 111.018 175.469 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.4 mptp? -125.03 153.08 43.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 0.748 . . . . 0.0 109.326 -168.006 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 24.3 m -134.07 172.84 12.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 173.486 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 38.1 mm -88.17 132.84 32.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 174.487 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -174.19 164.39 35.57 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.518 1.136 . . . . 0.0 111.008 168.147 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 88.66 10.82 66.85 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 173.714 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -89.92 162.58 15.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 0.777 . . . . 0.0 109.299 175.238 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 99.3 t -80.58 142.56 13.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 178.463 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 110.964 177.655 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.152 0 O-C-N 124.525 1.802 . . . . 0.0 110.993 -174.789 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 48.2 ttp180 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.316 -0.253 . . . . 0.0 110.316 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.3 m -94.99 156.26 16.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 -174.856 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.9 m95 -132.87 142.44 48.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.463 1.102 . . . . 0.0 108.067 -178.608 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 91.0 mtt-85 -132.7 149.11 52.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 -179.207 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -114.73 165.64 12.59 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.462 1.101 . . . . 0.0 110.3 -174.535 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -160.01 150.5 18.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 174.194 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 19.3 m-20 -68.51 146.78 52.81 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -175.562 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 22.4 mm -123.41 138.14 54.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.328 166.67 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.243 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -87.24 130.46 34.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.293 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.1 mtt85 -135.42 152.72 51.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.085 . . . . 0.0 110.345 -174.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 8.4 tp -111.49 124.69 52.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.342 162.526 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 13.0 t -124.39 117.53 50.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -171.288 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 42.0 p90 -130.2 154.38 47.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.987 -168.079 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 41.6 p -90.0 -179.5 5.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.979 -171.518 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 66.0 m -70.05 -37.37 75.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.96 -179.433 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -97.42 13.83 28.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.568 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 34.1 m95 74.07 49.01 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 107.964 160.793 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.2 mt -93.58 122.55 36.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 158.587 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 19.7 mt -111.91 133.3 58.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -159.676 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 62.4 m-85 -140.82 152.72 45.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 177.4 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 17.5 ptmt -116.27 158.85 22.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -177.833 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.5 t -152.09 147.65 26.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.4 170.871 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 8.8 p -122.35 3.07 9.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.577 1.173 . . . . 0.0 110.416 166.505 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -115.5 33.82 5.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -162.389 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . 0.452 ' O ' ' C ' ' A' ' 102' ' ' TYR . 17.4 t-80 65.2 50.43 1.8 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.572 174.486 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.452 ' C ' ' O ' ' A' ' 101' ' ' HIS . 8.4 p90 29.08 57.81 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.968 -172.315 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -96.18 -47.21 6.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 167.813 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 13.6 p -129.69 167.83 17.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.409 170.713 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.6 m-85 -140.28 162.44 35.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 111.007 -176.625 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 48.4 m -141.43 139.28 33.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 0.0 110.403 169.69 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 17.9 ttm180 -69.16 137.01 52.98 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 110.357 179.807 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.562 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -96.13 -41.68 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.1 . . . . 0.0 109.3 -179.678 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 15.8 ptm180 . . . . . 0 C--O 1.25 1.092 0 CA-C-O 116.992 -1.48 . . . . 0.0 110.32 175.293 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 4.8 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 24.4 p-10 -159.26 38.88 0.21 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 -166.264 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 53.8 p -133.2 154.76 50.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 110.4 174.386 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 80.3 m-85 -62.29 -48.4 80.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 111.0 -173.605 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -69.33 -37.94 77.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.903 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.98 -54.79 19.54 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.502 1.126 . . . . 0.0 111.033 -171.189 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.9 t -63.86 -40.8 90.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 0.757 . . . . 0.0 109.356 -179.24 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.78 -41.42 77.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.706 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.58 -38.66 87.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.311 -177.369 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 31.0 t80 -70.08 -34.14 72.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 0.0 111.013 -175.928 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.64 -56.46 21.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 171.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.1 mm -54.74 -41.11 54.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 109.342 -177.428 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 20.6 ttt85 -68.74 -66.12 0.61 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.295 -172.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 5.8 m-30 -91.83 -4.91 54.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 -168.153 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 61.06 37.79 17.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 -178.025 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.9 ptp180 -168.69 173.32 7.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.28 169.146 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.0 mt -69.77 165.81 38.09 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 172.883 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 165.82 30.57 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 111.046 162.582 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.8 t70 -90.21 4.42 50.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 109.343 -167.314 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 28.2 p-10 -75.04 -17.09 60.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 178.012 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 53.9 m-85 -95.27 116.3 28.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.978 179.353 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 15.7 pt -92.61 168.96 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 165.209 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -89.27 167.91 12.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.415 178.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.1 mtpm? -54.67 -41.2 69.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 175.542 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 39.6 m -59.44 -39.96 85.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.028 -171.881 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 54.4 mm-40 -74.01 -42.43 60.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -174.517 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.19 -44.61 83.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 175.257 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.06 -41.04 91.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.095 . . . . 0.0 109.989 -173.852 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.95 -38.88 76.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 109.337 -178.783 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.6 mt -73.43 -24.56 60.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -177.04 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.75 36.94 1.21 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.509 1.131 . . . . 0.0 110.987 174.022 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 20.4 t90 -85.17 134.06 34.18 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 172.552 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 17.3 t -104.31 -21.75 5.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -161.338 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 62.69 33.74 15.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 177.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 26.5 t -164.85 -64.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.987 177.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 60.4 mtpt -94.0 -70.02 0.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 109.319 -173.454 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -71.7 120.75 8.31 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.468 1.105 . . . . 0.0 111.015 179.105 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -73.38 169.28 17.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.327 -179.432 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.8 tp -72.3 -61.25 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 -166.043 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.15 -22.06 49.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.273 -165.778 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.0 tt0 -55.71 -57.03 13.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.294 176.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 3.0 p -99.05 -27.6 3.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 109.296 -164.568 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.11 85.96 58.37 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 173.038 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 137.12 21.37 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.464 1.771 . . . . 0.0 111.031 -177.689 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 82.41 26.83 45.86 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.426 1.078 . . . . 0.0 111.029 164.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.52 163.78 38.9 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.538 0.787 . . . . 0.0 109.33 171.551 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.9 m -131.0 -178.88 5.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 0.0 109.963 178.259 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 28.7 mm -87.04 133.17 30.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 175.926 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -173.51 162.19 33.12 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.535 1.147 . . . . 0.0 110.99 168.639 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.02 9.06 68.2 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.478 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -97.02 152.93 18.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 0.746 . . . . 0.0 109.288 -179.165 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.6 t -80.6 149.96 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -165.713 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 12.1 t80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 111.03 -173.237 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 2.9 mt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.183 0 O-C-N 124.454 1.765 . . . . 0.0 111.014 -175.956 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 25.5 ttp180 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.4 m -94.75 161.49 14.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.415 -160.912 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 81.7 m95 -131.19 142.77 50.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 107.975 173.149 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 67.1 mtt85 -140.14 144.3 36.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.273 177.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 9.7 pt-20 -107.84 163.11 13.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 110.296 -177.314 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.63 151.1 23.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.264 175.579 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 69.9 m-20 -72.09 144.79 48.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.127 . . . . 0.0 109.313 -177.154 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.2 mm -124.06 142.64 40.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 166.164 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 80.4 m-20 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.291 176.114 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -67.79 119.65 12.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 177.672 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 10.8 mtm180 -145.93 160.55 41.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.278 -163.919 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.8 tt -132.3 133.3 43.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 177.595 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.5 t -119.84 127.62 75.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -171.63 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 51.8 p90 -130.2 149.54 51.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.957 -175.687 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 68.5 p -92.24 177.02 6.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.973 -178.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 33.4 m -60.1 -43.2 95.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.991 -178.84 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.9 p-10 -94.29 14.24 20.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 0.0 109.317 -176.771 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 10.6 m95 70.75 52.19 0.31 Allowed 'General case' 0 C--N 1.324 -0.509 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 165.659 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -93.72 120.86 34.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.507 1.13 . . . . 0.0 109.255 157.882 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 12.8 mt -119.92 131.15 73.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 -156.354 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 75.3 m-85 -138.75 148.69 44.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 111.016 173.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 18.4 ptpt -106.47 160.24 15.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.876 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.1 t -154.96 129.28 9.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 110.347 171.183 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 33.4 p -101.9 -3.47 27.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.418 170.692 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -115.16 10.77 16.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.313 -160.652 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 26.9 t-80 62.4 63.72 1.01 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.5 1.125 . . . . 0.0 109.589 172.812 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 56.01 44.48 25.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 170.653 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.13 -52.6 3.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 163.843 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.8 p -131.91 173.8 10.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 0.0 110.384 173.76 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -140.04 159.53 41.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 111.006 178.333 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 56.5 m -137.34 130.72 31.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.38 173.575 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 62.7 ttt180 -77.73 131.57 37.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.267 -175.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 108' ' ' ILE . . . . . 0.553 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -111.73 -37.21 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -178.5 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.4 tmt_? . . . . . 0 C--O 1.25 1.091 0 CA-C-O 116.988 -1.482 . . . . 0.0 110.297 159.592 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.317 -0.624 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 11.3 p -146.13 57.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 168.898 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 10.3 mm -111.05 138.05 40.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -171.059 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 33.1 p-10 -159.17 43.08 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -169.148 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.1 p -118.77 165.71 13.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.427 171.18 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 53.8 m-85 -60.73 -49.27 78.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 111.024 -177.814 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -71.14 -37.86 72.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.761 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.08 -48.36 47.71 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.507 1.129 . . . . 0.0 110.963 -168.926 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 73.9 t -69.85 -40.4 78.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 0.776 . . . . 0.0 109.303 -178.667 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.56 -37.43 78.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.515 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.08 -49.1 75.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.435 1.084 . . . . 0.0 109.291 179.636 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -59.02 -41.12 86.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 110.989 -176.607 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.4 mt -57.07 -58.78 6.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 176.393 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.6 mm -54.42 -43.53 63.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 -175.036 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.92 -62.97 1.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.282 -167.081 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 41.1 m-85 -90.6 -11.61 39.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -169.597 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 28.3 ttmt 67.39 39.6 2.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 -177.468 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 19.3 ptt85 -163.79 169.46 18.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 169.785 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.6 mt -65.74 169.31 6.73 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 168.033 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 163.74 34.73 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.491 1.785 . . . . 0.0 110.994 161.199 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -90.5 2.06 56.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -166.616 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 33.8 p-10 -83.42 -14.25 53.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.172 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 8.3 m-30 -94.88 107.06 19.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 176.367 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 22.8 pt -90.64 172.18 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 169.447 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.4 p -91.45 170.14 10.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.402 -179.898 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 66.3 mttm -57.0 -43.68 82.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 177.61 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.9 m -59.5 -36.08 75.37 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.502 1.126 . . . . 0.0 109.95 -173.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 44.3 mm-40 -75.0 -45.4 42.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.337 -174.651 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -53.65 -45.23 70.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.297 173.768 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.3 -39.64 95.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.987 -175.341 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.51 -36.98 85.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 178.467 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 40.1 mt -75.04 -12.08 60.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.157 . . . . 0.0 109.315 -179.059 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.87 4.52 21.12 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.112 . . . . 0.0 110.982 164.823 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.4 t90 -60.03 142.99 53.02 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.04 -1.096 . . . . 0.0 108.04 177.6 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 40.4 t -130.45 135.1 61.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 169.853 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -69.95 -37.94 75.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 109.286 -170.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 23.5 m -61.15 -35.03 76.0 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 109.985 177.913 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.7 ttpt -78.01 -167.36 0.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.123 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -79.88 -148.23 4.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.522 1.139 . . . . 0.0 111.039 -164.032 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.2 p-10 -76.66 166.27 23.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 0.782 . . . . 0.0 109.327 -165.062 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 14.7 tp -67.96 -56.44 9.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.332 -172.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.89 -29.24 19.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 109.284 -165.138 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -53.38 -49.7 66.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.276 -177.646 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 60.9 t -96.07 -38.67 8.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -171.927 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -128.44 86.37 57.95 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 178.888 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 151.29 39.56 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.501 1.79 . . . . 0.0 111.023 -176.181 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 83.71 10.33 81.56 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.551 1.157 . . . . 0.0 111.009 174.347 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.1 mptm? -128.97 148.41 50.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 0.776 . . . . 0.0 109.327 -169.525 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 4.2 m -125.94 174.63 8.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.957 159.483 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.1 mm -84.42 135.89 23.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.332 169.54 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -172.96 163.32 35.03 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.516 1.135 . . . . 0.0 111.04 162.64 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.31 9.35 67.25 Favored Glycine 0 CA--C 1.531 1.039 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -177.585 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -96.25 157.06 16.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 109.287 178.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 94.1 t -80.56 144.24 10.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.255 -161.191 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 56.7 t80 -107.4 -31.07 8.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 111.017 177.512 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 2.3 m 81.13 -65.25 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 110.004 171.18 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 41.4 t30 63.64 121.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 -170.153 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 22.5 ttm180 -95.67 32.31 1.86 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 169.878 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 21.6 mt-10 58.04 80.79 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 170.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -161.63 -66.35 0.02 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.463 1.102 . . . . 0.0 111.007 -179.295 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 3.0 mtm-85 -83.57 -37.04 23.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 0.783 . . . . 0.0 110.318 -171.428 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.9 mt -110.11 153.58 43.17 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.35 169.88 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 154.97 43.1 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.538 1.809 . . . . 0.0 110.988 -174.658 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 31.9 t -161.32 133.45 5.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.999 -178.278 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -153.04 143.65 22.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 177.72 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 1.6 t 75.95 -58.04 0.55 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.021 -175.599 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 161.21 55.69 0.02 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.516 1.135 . . . . 0.0 111.019 175.755 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 16.3 ttm-85 -74.27 127.31 32.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 110.3 -175.799 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 15.3 m -103.82 157.55 17.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.393 -176.466 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 72.3 m95 -137.34 145.63 43.58 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 108.002 -166.238 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 87.9 mtt-85 -135.1 148.65 49.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 171.697 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -112.87 165.03 12.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 110.272 -175.651 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.89 151.17 23.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 175.307 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 50.8 m-20 -73.99 151.77 40.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 109.326 -174.838 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.4 mm -124.82 128.87 73.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 165.192 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 52.79 84.43 0.05 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 177.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 18.3 t80 -154.35 95.86 1.86 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.976 170.746 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 60.3 t -107.99 -55.11 5.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 170.295 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 22.2 p -142.01 156.36 45.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.017 -175.206 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 116.54 -147.2 18.91 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.545 1.153 . . . . 0.0 110.981 -172.346 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 46.5 m-85 -82.43 170.66 15.02 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 0.774 . . . . 0.0 110.98 173.103 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 30.2 mtm180 -62.32 157.39 19.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 110.314 -173.334 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 8.0 p30 -55.24 146.29 19.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -176.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -146.41 -49.54 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 109.313 179.625 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -59.34 122.77 14.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 160.91 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -150.2 163.54 37.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 110.327 -162.907 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 tt -140.31 132.1 27.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 109.324 178.477 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 4.3 t -124.58 131.26 72.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 -174.429 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 47.6 p90 -130.29 149.82 51.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 111.044 -179.173 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 89.3 p -89.94 171.77 9.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.024 -175.706 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 50.8 m -58.29 -41.62 84.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 110.021 177.54 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 4.0 p30 -94.06 13.0 24.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 -175.556 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 33.1 m95 71.32 57.1 0.19 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 108.011 161.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.6 mt -108.85 123.06 48.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 158.78 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 57.3 mt -110.7 134.65 52.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.264 -160.43 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 72.7 m-85 -136.26 141.29 43.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.965 174.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.65 164.58 12.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.297 -178.615 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.4 t -154.16 150.78 28.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.425 172.687 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 13.1 p -116.06 -3.53 12.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.375 169.668 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -115.62 11.16 15.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.335 -163.413 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 44.9 t60 56.75 71.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.611 178.771 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.9 m-30 56.36 43.85 25.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.162 . . . . 0.0 111.026 166.117 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.28 -55.67 2.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 161.159 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 18.3 p -133.35 141.65 48.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 110.393 176.784 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 58.8 m-85 -111.29 162.0 15.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 53.4 m -140.73 132.0 26.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 0.0 110.417 168.817 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 33.8 ptt180 -70.25 141.07 52.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.327 -177.8 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.546 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.3 OUTLIER -119.74 -38.77 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 175.008 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . 0.546 ' C ' ' O ' ' A' ' 108' ' ' ILE . 9.3 ptm85 . . . . . 0 C--O 1.25 1.114 0 CA-C-O 116.997 -1.478 . . . . 0.0 110.27 163.826 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.8 m -90.38 160.42 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.899 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.6 mm -89.85 122.8 41.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.105 . . . . 0.0 109.304 176.61 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 33.8 p-10 -159.2 39.83 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 -174.853 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 54.0 p -113.85 167.1 10.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 110.419 176.881 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 59.0 m-85 -63.36 -46.5 86.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 110.98 -179.32 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -73.18 -36.93 66.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 109.32 -178.315 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -70.32 -52.12 18.86 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.508 1.13 . . . . 0.0 110.983 -171.778 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.1 t -64.38 -40.24 88.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 0.736 . . . . 0.0 109.303 -178.695 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.75 -42.43 64.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.098 . . . . 0.0 109.33 -179.543 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.26 -48.12 71.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 109.245 -178.057 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -62.31 -31.71 72.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 111.006 -170.181 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.6 mt -55.61 -56.63 18.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 177.373 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -64.35 -37.71 80.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 -177.469 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 -70.79 -62.19 1.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.343 -167.411 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 96.0 m-85 -94.31 -2.7 51.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.982 -174.282 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.5 tppt? 69.59 31.83 3.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.339 177.073 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.7 ptt180 -172.55 177.43 2.98 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.3 172.187 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 55.2 mt -61.39 167.79 3.76 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 171.633 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 164.29 33.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.493 1.786 . . . . 0.0 111.005 162.637 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -90.45 4.47 50.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -166.816 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 29.0 p-10 -77.79 -15.46 59.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 177.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -98.15 123.05 42.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 111.006 176.118 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.0 pt -104.19 168.15 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.297 165.165 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 p -85.81 167.67 14.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.39 -178.575 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 59.8 mtpt -54.67 -45.2 73.84 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 176.527 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.1 m -58.46 -36.8 74.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.993 -172.883 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 32.9 mm-40 -72.61 -46.75 52.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.333 -175.012 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -59.26 -41.65 89.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 177.672 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.51 -39.58 81.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.137 . . . . 0.0 110.011 -172.829 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.38 -38.16 73.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 109.34 177.51 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 42.0 mt -74.72 -19.81 60.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -177.697 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.88 15.22 8.06 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 167.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 28.0 t90 -63.37 143.9 57.42 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 169.202 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 11.2 t -130.31 141.9 45.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.274 168.86 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -83.49 60.21 5.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.251 -179.337 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 26.8 t -175.47 -49.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.023 -172.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 17.7 ptpt -139.35 150.15 45.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.154 . . . . 0.0 109.289 -179.102 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 69.26 98.83 0.04 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 -173.008 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.2 p-10 -63.82 164.47 10.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 0.764 . . . . 0.0 109.317 -175.011 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 20.7 tp -65.49 -60.08 3.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -166.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.57 -30.4 20.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 -168.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.4 tt0 -58.5 -48.27 81.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.092 . . . . 0.0 110.288 -176.873 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 95.0 t -93.43 -35.58 6.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 109.337 -169.422 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -134.08 86.59 36.68 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.683 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 154.99 43.06 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.507 1.793 . . . . 0.0 110.987 -173.755 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 78.35 1.12 80.56 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.475 1.109 . . . . 0.0 110.985 174.563 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.3 mptt -128.22 141.69 51.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 0.756 . . . . 0.0 109.309 -161.367 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -123.12 176.61 5.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 109.962 169.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 37.9 mm -89.1 133.79 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 176.459 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -171.6 164.16 36.91 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.094 . . . . 0.0 111.056 171.765 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.54 7.98 78.06 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 179.864 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -95.43 151.64 19.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 0.748 . . . . 0.0 109.329 179.907 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 47.0 t -80.51 139.76 17.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -168.793 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -120.41 141.42 50.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 111.019 176.336 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 63.9 p -85.38 104.61 15.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 1.157 . . . . 0.0 110.046 -173.295 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 43.6 t30 -74.05 -63.05 1.3 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 174.12 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 57.3 ttt180 46.54 49.24 13.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.311 -175.575 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 40.4 mt-10 53.3 42.59 32.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.312 -178.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . 0.426 ' O ' ' CB ' ' A' ' 61' ' ' ARG . . . -100.35 63.34 0.62 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.511 1.132 . . . . 0.0 111.048 -177.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . 0.426 ' CB ' ' O ' ' A' ' 60' ' ' GLY . 7.8 tpt180 84.95 -5.95 0.93 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 0.759 . . . . 0.0 110.285 169.39 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 7.5 mt -110.51 154.69 42.95 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 158.55 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 170.98 19.22 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.475 1.776 . . . . 0.0 110.959 -176.72 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 11.1 m 72.87 120.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.951 157.34 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -154.14 176.93 11.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.322 177.814 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 22.1 m 57.4 61.64 2.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.006 178.158 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 125.82 -14.15 7.16 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.436 1.085 . . . . 0.0 111.02 178.163 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 10.5 tpp85 -110.34 117.34 33.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 0.754 . . . . 0.0 110.303 170.136 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.4 m -94.88 154.9 17.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.373 -178.138 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.5 m95 -126.55 144.5 50.86 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.996 -1.113 . . . . 0.0 107.996 -179.904 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 78.4 mtp180 -133.62 146.95 51.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.3 179.511 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -117.57 166.93 11.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.56 1.163 . . . . 0.0 110.305 -174.395 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.03 150.74 22.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.313 175.09 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 89.8 m-20 -76.43 141.54 41.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -176.226 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 23.6 mm -120.52 132.73 69.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 176.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 87.3 m-20 53.09 54.64 10.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.31 172.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -172.19 102.24 0.16 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -177.865 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 34.5 t -107.26 -46.99 8.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 109.285 -178.602 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 79.0 p -85.52 153.74 22.23 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.54 1.15 . . . . 0.0 110.02 176.798 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 96.29 173.99 35.71 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.524 1.14 . . . . 0.0 110.984 170.71 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 47.5 m-85 -80.21 179.75 7.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 0.785 . . . . 0.0 111.02 178.767 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 42.2 mmm-85 -56.47 127.6 31.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.329 -166.629 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 5.1 p-10 -99.19 173.39 6.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -169.597 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -90.2 -40.08 12.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -176.325 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -71.94 105.97 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -172.21 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 7.7 mtp180 -141.66 159.18 42.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 110.269 -168.226 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 2.9 tt -124.77 130.53 52.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 178.111 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.5 t -126.29 123.18 63.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.284 -167.231 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 49.9 p90 -130.22 151.19 51.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -171.385 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 89.4 p -89.85 173.0 8.49 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 1.104 . . . . 0.0 110.004 -173.577 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 67.1 m -65.61 -36.32 83.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.01 -176.72 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 17.3 p-10 -95.74 16.53 17.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -177.64 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 25.7 m95 68.15 67.29 0.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 108.024 167.563 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 6.4 mt -118.52 122.84 43.64 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.449 1.093 . . . . 0.0 109.325 155.844 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 38.4 mt -101.77 138.69 25.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.463 1.102 . . . . 0.0 109.309 -165.175 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.0 m-85 -136.97 150.79 48.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.987 166.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.87 162.67 13.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.302 178.711 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 t -158.03 130.33 7.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.365 172.459 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 14.4 p -101.48 -10.88 19.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.368 174.467 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 21.6 p30 -115.24 40.82 2.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -161.044 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . 0.457 ' O ' ' C ' ' A' ' 102' ' ' TYR . 11.7 t-80 65.14 53.12 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.56 169.153 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.457 ' C ' ' O ' ' A' ' 101' ' ' HIS . 7.6 p90 28.65 61.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 111.002 -170.814 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -96.43 -52.17 4.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.278 167.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 26.6 p -133.4 170.13 15.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.373 171.229 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 70.6 m-85 -140.12 159.29 42.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 111.024 -166.699 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 93.7 m -138.43 132.47 31.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.391 171.213 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 48.4 ttt180 -74.2 131.64 41.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 179.698 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.555 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.3 OUTLIER -106.64 -41.93 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 -176.488 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.0 ttp85 . . . . . 0 C--O 1.25 1.115 0 CA-C-O 117.004 -1.474 . . . . 0.0 110.287 174.759 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.7 m -92.44 167.47 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.305 179.075 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 56.6 mt -89.79 139.46 17.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 176.922 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 48.1 p-10 -159.43 39.66 0.2 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 -177.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 38.2 p -115.17 171.86 7.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 110.375 -173.148 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 74.1 m-85 -63.78 -51.2 65.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 111.026 -178.581 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -72.27 -32.63 66.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -174.785 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.72 -50.34 9.36 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 -173.248 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 55.3 t -59.56 -41.26 84.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.438 0.728 . . . . 0.0 109.304 175.724 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.77 -39.07 70.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 -177.078 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -63.96 -49.86 70.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -178.108 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 7.6 m-85 -60.85 -33.39 72.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 111.008 -170.23 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -57.22 -56.73 18.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.132 . . . . 0.0 109.283 178.097 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -60.85 -35.22 63.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -178.778 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.5 ttm180 -65.66 -66.58 0.53 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 110.297 -172.112 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 33.9 m-85 -103.29 -1.26 29.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 111.012 -168.499 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 30.6 ttpt 68.41 34.21 3.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 178.506 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.6 ptp180 -165.76 170.98 13.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 110.28 172.22 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 62.5 mt -61.79 163.65 12.04 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 109.298 172.838 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 170.76 19.69 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.519 1.8 . . . . 0.0 111.028 167.25 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 30.4 t70 -85.85 2.63 45.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -169.281 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 48.3 p-10 -80.42 -4.07 52.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 -178.433 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.4 m-85 -120.38 120.04 34.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 111.015 178.594 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 8.5 pt -99.24 166.51 2.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 163.669 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -85.56 168.27 14.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.382 -178.331 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.2 mtpm? -55.87 -41.56 74.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 179.162 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 73.5 m -60.39 -39.05 85.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.451 1.094 . . . . 0.0 109.951 -170.713 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 41.7 mm-40 -70.95 -45.72 63.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -176.324 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.02 -40.95 95.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.619 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -69.17 -39.97 78.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.989 -173.228 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.16 -38.52 73.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 177.254 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 46.0 mt -75.03 -21.61 58.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.3 -177.16 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.63 16.78 7.34 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 168.687 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.5 t90 -62.61 133.23 54.59 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 168.905 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.453 ' O ' ' CB ' ' A' ' 36' ' ' ALA . 14.5 t -104.88 -35.28 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 -166.373 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.453 ' CB ' ' O ' ' A' ' 35' ' ' VAL . . . 80.81 -57.24 0.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 179.241 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 36.1 m -66.18 -49.55 66.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.004 179.625 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -150.16 95.95 2.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 -172.91 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 132.15 94.35 0.6 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.966 -163.636 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -74.68 169.45 17.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 0.77 . . . . 0.0 109.291 -174.408 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.1 tp -73.25 -60.78 2.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.279 -164.611 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -57.03 -23.85 49.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -165.803 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -59.39 -50.03 75.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 178.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 99.2 t -93.64 -43.42 13.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 -169.419 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -135.02 86.81 31.05 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 -173.417 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 163.75 34.7 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.507 1.793 . . . . 0.0 111.013 -178.727 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 94.78 -4.93 69.12 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.482 1.114 . . . . 0.0 110.975 162.217 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -144.03 159.89 41.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 0.795 . . . . 0.0 109.288 -176.804 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.3 m -107.08 -172.05 2.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 110.038 160.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 40.8 mm -88.9 145.1 7.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.15 . . . . 0.0 109.286 170.575 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 178.99 166.88 35.69 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.48 1.112 . . . . 0.0 110.984 166.51 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 90.42 11.53 62.43 Favored Glycine 0 CA--C 1.53 0.994 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -99.99 156.71 17.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.842 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 85.7 t -80.73 143.9 11.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 -160.475 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . 0.404 ' O ' ' CB ' ' A' ' 56' ' ' SER . 67.6 t80 -101.2 -21.96 14.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 111.002 -177.045 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' SER . . . . . 0.404 ' CB ' ' O ' ' A' ' 55' ' ' PHE . 2.3 t 87.74 -53.42 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.497 1.123 . . . . 0.0 109.962 163.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 2.3 t30 65.59 -172.19 0.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 173.437 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 23.5 mmt85 57.89 68.89 0.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 176.902 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 11.5 tp10 -151.93 -54.73 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 110.279 172.065 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 171.98 44.33 0.04 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.552 1.158 . . . . 0.0 110.927 167.532 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 10.4 mpt_? -120.92 -81.33 0.64 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 0.758 . . . . 0.0 110.255 -172.049 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt -110.19 154.39 42.85 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.89 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 179.94 5.6 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.487 1.783 . . . . 0.0 110.964 -175.5 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 62.9 p -148.4 169.94 19.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.988 175.795 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -151.27 93.78 1.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -174.569 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 15.6 t 57.89 50.55 10.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.994 176.336 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 79.93 41.49 12.37 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.514 1.134 . . . . 0.0 111.0 172.503 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 55.2 ttp180 -81.03 127.26 32.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 0.806 . . . . 0.0 110.321 177.572 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.8 m -94.81 156.4 16.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.43 -174.092 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 54.1 m95 -126.48 153.96 44.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 107.995 179.031 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 38.6 mtt180 -139.1 150.03 45.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 110.301 169.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -107.81 164.95 11.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.334 -177.031 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.3 151.46 21.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.263 175.021 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 74.4 m-20 -79.29 139.31 37.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.292 -177.643 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 47.1 mm -113.64 124.89 70.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 169.017 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER 61.21 125.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.271 -172.245 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 3.4 t80 -144.3 87.34 1.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 111.018 168.484 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 60.6 t -107.75 -41.68 5.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.459 1.099 . . . . 0.0 109.309 169.135 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 10.0 m -61.56 173.49 0.94 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.033 178.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -68.9 -112.34 0.02 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.525 1.14 . . . . 0.0 111.048 -177.254 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 33.6 m-85 -60.01 174.7 0.47 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.476 0.751 . . . . 0.0 111.005 -176.225 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 7.3 mtm180 -72.37 128.97 37.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.261 -153.058 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 7.9 p30 -89.45 162.31 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 -172.426 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -84.33 -18.95 34.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -168.739 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -68.81 103.8 1.87 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 177.767 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 97.2 mtt180 -142.17 161.45 37.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 110.317 -170.824 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 5.3 tt -129.56 128.84 43.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 178.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.7 t -121.88 128.13 75.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 0.0 109.321 -177.105 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 54.0 p90 -129.02 146.58 50.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 111.018 -173.081 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 82.2 p -91.82 178.26 5.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.981 -174.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 58.7 m -70.0 -39.7 75.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.957 -174.8 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 36.9 p30 -93.61 12.13 26.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 30.4 m95 73.17 49.59 0.15 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 161.224 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.7 mp -100.37 125.78 46.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.293 155.84 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 15.1 mt -115.67 144.38 23.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -163.174 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 78.3 m-85 -142.89 140.84 31.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 172.458 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.21 164.39 11.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 179.764 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.0 t -153.74 153.07 31.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.416 173.631 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 46.4 p -121.9 -2.06 9.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 110.401 168.755 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -115.95 14.79 16.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.321 -161.655 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 72.6 t60 59.61 68.23 0.81 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.592 178.5 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 7.1 m-85 57.49 38.44 28.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 0.0 111.04 165.354 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.2 -57.97 2.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.295 171.689 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.4 p -133.76 132.18 40.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.421 179.556 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 68.8 m-85 -109.19 157.44 18.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 111.007 -174.527 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 51.6 m -140.16 131.91 27.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 169.474 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 34.7 ptt180 -71.54 137.29 47.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.302 -179.257 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.547 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -113.77 -27.45 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 166.551 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . 0.547 ' C ' ' O ' ' A' ' 108' ' ' ILE . 12.7 ptp180 . . . . . 0 C--O 1.251 1.141 0 CA-C-O 117.016 -1.469 . . . . 0.0 110.273 -173.903 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 89.6 t -81.62 134.16 27.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.412 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 7.7 mm -89.86 119.76 37.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 179.581 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 40.0 p-10 -159.21 37.32 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.285 -173.18 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 64.3 p -119.38 168.37 11.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.461 179.72 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 67.0 m-85 -62.63 -48.2 80.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 110.969 -176.771 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 -74.81 -37.32 62.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -178.263 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.43 -47.69 61.7 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.512 1.132 . . . . 0.0 110.965 -171.893 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.2 t -67.7 -40.73 84.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.478 0.751 . . . . 0.0 109.312 -179.799 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.39 -40.16 71.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.821 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -48.19 78.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 109.254 -177.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -63.41 -36.21 82.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.12 . . . . 0.0 110.95 -173.158 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.0 mt -57.81 -59.71 4.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.315 174.501 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.7 mm -54.67 -41.19 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 -174.916 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.9 ttm180 -74.55 -65.65 0.83 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 -169.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 44.0 m-85 -90.86 -8.84 48.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 111.052 -167.925 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 65.4 mmtt 63.48 40.55 8.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 -177.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.0 ptm180 -164.12 169.45 17.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.247 168.805 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 52.5 mt -65.4 166.43 13.99 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.257 170.252 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 171.51 18.17 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.516 1.798 . . . . 0.0 110.976 163.323 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -87.51 1.86 52.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 -168.709 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 21.0 p-10 -88.8 10.25 21.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.318 -175.201 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 24.2 m-85 -124.42 124.74 43.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.16 . . . . 0.0 111.04 173.388 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 20.9 pt -104.21 165.16 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 164.676 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -83.79 163.3 20.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.397 -177.584 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -54.49 -42.15 70.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 178.029 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 39.2 m -59.08 -41.1 87.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.981 -173.888 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 28.3 mm-40 -66.56 -49.35 66.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.326 -176.644 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -58.48 -43.22 88.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.328 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.77 -40.23 88.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 0.0 110.015 -172.413 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.57 -38.42 77.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 178.217 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 41.0 mt -75.14 -17.56 60.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -176.211 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.69 15.54 8.01 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.545 1.153 . . . . 0.0 111.029 167.336 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.1 t90 -64.81 144.68 57.09 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.036 -1.098 . . . . 0.0 108.036 169.577 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 39.9 t -124.18 140.13 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 170.476 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -85.81 56.34 3.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -175.199 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.3 m -175.41 -54.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 110.07 -179.44 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -104.58 137.18 42.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.06 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 81.88 150.8 8.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.494 1.121 . . . . 0.0 110.985 175.554 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.7 p-10 -93.51 161.43 14.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 0.757 . . . . 0.0 109.32 177.862 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.5 tp -68.57 -56.88 6.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -172.022 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -49.8 -31.8 12.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 109.302 -167.276 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.5 tm-20 -56.92 -48.37 78.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 110.336 -177.023 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 94.3 t -87.42 -46.17 16.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 -173.912 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -132.47 87.35 42.52 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -174.93 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 155.67 42.97 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.54 1.811 . . . . 0.0 111.033 -176.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 95.97 -5.91 66.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 164.362 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.5 mptp? -141.19 154.35 45.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 0.732 . . . . 0.0 109.28 -174.265 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 3.4 m -105.2 -171.29 1.89 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 0.0 109.956 161.636 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 45.5 mm -82.57 147.77 5.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.284 171.219 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.6 169.32 37.14 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 162.401 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 91.72 8.39 63.78 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 176.169 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -98.64 159.21 15.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 0.753 . . . . 0.0 109.303 -177.728 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 44.9 t -80.5 136.83 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -178.187 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -110.79 -40.09 4.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 -178.868 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 3.6 t 72.56 121.0 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 110.001 170.818 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 15.3 p-10 -99.63 79.09 2.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.606 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 99.2 mtt180 -93.4 -45.56 7.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 110.283 -166.066 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -69.86 -50.54 41.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.296 -171.686 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 134.88 73.52 0.08 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.527 1.142 . . . . 0.0 111.023 166.411 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.26 -65.51 1.1 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 0.752 . . . . 0.0 110.345 165.206 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.2 mt -85.68 154.43 58.82 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 -179.726 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 154.74 42.42 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.48 1.779 . . . . 0.0 111.002 -175.937 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 27.3 t -110.4 163.11 14.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 109.999 177.693 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -154.56 162.59 41.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.293 175.613 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 47.9 t -63.85 109.84 1.88 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 110.024 -171.086 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 84.32 9.37 82.0 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.52 1.137 . . . . 0.0 110.962 171.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 48.0 ttp180 -95.26 139.58 31.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 0.762 . . . . 0.0 110.297 -177.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.9 m -117.43 162.96 17.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 110.406 -179.75 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 73.9 m95 -122.71 133.07 54.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 108.028 173.628 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 52.3 mtp85 -124.82 145.77 49.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.318 179.289 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -110.57 162.48 14.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -174.649 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.25 149.95 21.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 174.72 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 24.2 m-20 -74.94 142.52 43.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -175.358 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.456 ' O ' ' N ' ' A' ' 77' ' ' TYR . 43.2 mm -111.59 127.7 68.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 168.406 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . 0.447 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 2.0 m-80 63.97 -76.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -178.176 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . 0.456 ' N ' ' O ' ' A' ' 75' ' ' ILE . 39.5 t80 34.78 81.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 111.007 -169.729 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 73.0 t -107.4 -48.15 8.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -176.075 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 78.2 p -153.26 161.52 42.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 -178.626 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 109.83 -148.03 17.24 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.491 1.12 . . . . 0.0 111.018 179.308 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 62.0 m-85 -80.52 177.93 8.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 0.776 . . . . 0.0 110.974 -179.56 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 7.6 mmp_? -54.19 150.8 7.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 176.315 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.9 p30 -55.05 107.59 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 -169.509 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -94.67 -45.87 7.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 166.258 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -67.49 113.64 5.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 178.614 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 78.8 mtm180 -142.83 159.43 42.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -167.267 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.1 tt -119.82 132.65 55.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 168.29 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 6.0 t -123.89 126.97 73.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 -174.522 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -130.13 144.88 51.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.985 -174.407 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 97.4 p -90.85 172.12 8.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.135 . . . . 0.0 110.01 -175.315 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 4.0 m -61.33 -39.19 89.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.982 -176.641 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 27.7 p30 -94.58 14.23 21.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 -175.333 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 27.6 m95 69.14 58.7 0.35 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 108.029 167.754 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.5 mt -110.32 124.11 51.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 157.692 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.9 mt -114.31 134.97 55.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.321 -159.012 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 67.1 m-85 -143.58 140.61 30.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 111.026 176.667 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 1.5 pptp? -111.93 162.7 15.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -178.922 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 10.0 t -158.02 150.39 22.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 0.0 110.383 178.899 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 77.1 p -129.04 9.03 5.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.35 172.282 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -115.32 7.73 15.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -167.071 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 6.1 t60 60.85 72.92 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 177.085 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 28.4 t80 55.37 39.07 31.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.966 164.074 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.35 -56.41 2.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 109.285 163.345 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.7 p -134.17 168.33 19.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.392 179.134 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.0 m-85 -140.21 167.35 22.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 111.021 178.702 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 54.1 m -140.67 133.32 28.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 110.388 172.18 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 51.4 ttp180 -75.97 126.31 30.76 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 110.321 -179.623 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.498 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -112.01 -23.33 4.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 109.308 176.092 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . 0.498 ' C ' ' O ' ' A' ' 108' ' ' ILE . 37.9 ptt85 . . . . . 0 C--O 1.25 1.095 0 CA-C-O 117.007 -1.473 . . . . 0.0 110.293 -179.428 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 30.0 m -136.72 162.04 35.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 -178.566 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 41.2 mt -89.75 126.88 42.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.145 . . . . 0.0 109.319 -179.373 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -159.23 39.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.269 -167.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 55.0 p -117.54 168.04 10.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.39 171.025 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -63.79 -48.6 76.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 111.035 -177.801 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -74.12 -35.48 64.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -178.379 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.65 -52.73 28.04 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.555 1.16 . . . . 0.0 111.016 -173.137 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.5 t -66.82 -38.04 80.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.455 0.738 . . . . 0.0 109.29 -177.274 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.17 -43.24 70.47 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.266 177.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -73.71 -35.7 65.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 -175.033 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 38.6 t80 -66.48 -36.81 83.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 111.008 -178.565 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 mt -56.59 -56.8 16.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 171.837 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 4.3 mm -53.84 -38.65 36.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.272 -175.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 27.1 ttt180 -71.44 -67.03 0.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 110.303 -173.63 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 72.7 m-85 -95.62 -6.82 39.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.977 -165.683 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.9 mptt 57.99 48.43 13.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -176.683 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.1 ptp180 -165.89 172.2 11.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.283 167.139 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 59.5 mt -74.32 165.27 54.96 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 167.882 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 165.46 31.25 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.453 1.765 . . . . 0.0 111.0 164.429 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 31.2 t70 -90.06 4.89 48.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -167.22 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 36.4 p-10 -78.49 -13.08 60.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.272 177.262 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 18.4 m-30 -108.6 119.02 38.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.993 176.794 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 33.9 pt -105.46 164.83 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 171.304 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -78.36 161.51 27.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.404 -175.623 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.1 mtpm? -52.95 -47.37 68.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 174.45 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 26.5 m -58.12 -32.54 68.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.995 -174.169 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -69.86 -58.78 3.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 110.326 -179.927 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.56 -42.66 44.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 178.831 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.83 -39.6 87.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.472 1.108 . . . . 0.0 109.984 -172.912 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.12 -36.6 77.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 178.402 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 60.5 mt -74.63 -17.83 60.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 -178.531 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.84 11.47 11.19 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.444 1.09 . . . . 0.0 111.054 167.879 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.6 t90 -61.6 133.25 55.43 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 172.161 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 33.8 t -104.63 -26.06 3.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -165.324 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 66.78 30.77 7.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 109.274 -176.097 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 31.1 t -166.03 -63.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.99 173.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.5 ttpt -102.84 102.32 12.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 -179.351 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 103.18 119.75 4.66 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.487 1.117 . . . . 0.0 111.012 -175.792 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.3 p-10 -77.2 168.7 19.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 0.744 . . . . 0.0 109.332 -174.468 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 21.7 tp -64.99 -61.16 2.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -169.026 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -52.09 -30.23 25.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 -168.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.4 tm-20 -60.49 -47.15 87.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -175.734 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 97.0 t -90.85 -37.25 9.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -171.533 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -132.46 86.5 45.14 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.505 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 148.89 35.94 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.467 1.772 . . . . 0.0 110.962 -174.392 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.7 -0.18 86.45 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 171.241 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.6 mppt? -120.73 160.98 22.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 0.757 . . . . 0.0 109.313 -167.696 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -130.26 -176.68 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.009 161.899 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 36.0 mm -86.87 143.0 12.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 170.885 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.95 171.17 39.54 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.544 1.152 . . . . 0.0 110.96 163.523 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 83.82 9.82 82.17 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.274 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -91.41 154.02 19.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 0.76 . . . . 0.0 109.267 176.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 93.7 t -80.65 141.97 14.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 -168.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 70.7 t80 -100.55 -23.6 14.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 111.023 -177.194 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 3.6 t 86.87 -54.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.972 163.301 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 70.34 131.54 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 175.236 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 70.8 mmt-85 -124.47 20.43 8.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.264 178.629 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 39.2 tt0 61.91 98.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 171.643 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 179.04 -90.72 0.08 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.504 1.127 . . . . 0.0 111.01 175.098 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . 0.448 ' NE ' ' H ' ' A' ' 61' ' ' ARG . 0.0 OUTLIER -87.02 -10.0 54.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 0.753 . . . . 0.0 110.279 -166.742 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 13.8 mt -110.63 155.54 42.0 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 148.466 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -177.63 3.59 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.52 1.8 . . . . 0.0 110.986 -177.615 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 91.5 p -146.25 159.07 43.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.958 177.067 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -160.81 165.19 30.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.257 176.318 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 82.4 p -62.2 118.91 8.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.995 -178.106 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 86.13 7.61 80.0 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.429 1.081 . . . . 0.0 111.017 173.013 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.7 ttm180 -86.71 124.14 32.65 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.482 0.754 . . . . 0.0 110.263 -178.423 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 4.8 m -122.33 157.28 32.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.115 . . . . 0.0 110.398 169.493 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 60.1 m95 -118.82 146.22 45.02 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 -173.772 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 81.7 mtp180 -138.48 146.9 42.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 110.297 173.088 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -109.57 165.36 11.72 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -172.46 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -161.5 152.95 18.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 175.416 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 41.3 m-20 -80.61 155.27 26.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 178.429 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 10.7 mm -125.15 163.63 25.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 176.419 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 14.1 m120 81.2 -53.27 0.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 166.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 77' ' ' TYR . 1.3 t80 47.17 88.94 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 164.484 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 41.6 t -111.55 -68.51 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 177.285 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 82.4 p -173.38 176.29 2.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 110.008 -173.367 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 88.94 -158.93 28.6 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.475 1.11 . . . . 0.0 110.99 159.667 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 93.4 m-85 -71.45 -177.18 1.74 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 0.769 . . . . 0.0 111.003 179.668 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 17.5 mmm-85 -46.36 138.54 5.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 110.294 179.061 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 4.5 p30 -99.27 150.3 22.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 109.321 175.925 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -81.02 -33.67 33.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.346 -178.84 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -75.45 119.65 19.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 0.0 109.29 -169.123 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 28.4 mtt180 -146.51 168.63 20.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 110.32 -168.134 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.6 tt -145.26 138.14 26.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 109.367 -177.929 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.3 t -120.19 136.3 57.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 51.4 p90 -130.01 144.51 51.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 111.025 177.441 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 53.8 p -89.81 176.58 6.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.989 -175.895 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 23.1 m -65.94 -38.47 88.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 110.005 -177.896 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 6.7 p30 -96.38 14.28 24.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 -178.905 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 18.0 m95 69.68 52.36 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 107.994 164.202 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.5 mt -102.07 122.69 44.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.331 157.683 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 8.0 mt -118.54 139.61 45.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 109.308 -158.578 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 73.5 m-85 -142.54 140.49 31.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 111.003 176.582 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.07 163.48 12.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 -179.318 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.7 t -154.03 131.43 11.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 173.589 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 17.9 p -95.11 -9.91 32.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.144 . . . . 0.0 110.366 175.088 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -115.2 6.61 15.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 -163.689 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 53.1 t-80 58.74 73.44 0.48 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.595 178.219 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 58.23 46.93 15.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 111.029 169.366 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.18 -50.95 3.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 157.771 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 41.6 p -134.62 174.6 10.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.43 174.5 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 50.5 m-85 -140.11 153.12 46.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.997 177.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 49.6 m -142.99 132.83 24.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.418 167.858 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 14.5 ptm180 -69.25 142.42 54.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.351 -177.69 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -112.81 -21.96 5.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.278 167.459 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 . . . . . 0 C--O 1.25 1.097 0 CA-C-O 117.002 -1.475 . . . . 0.0 110.338 172.415 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 90.9 t -80.57 127.25 39.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 -179.011 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 37.2 mm -89.89 129.99 39.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -177.77 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 32.7 p-10 -159.36 39.34 0.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 -166.812 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 82.4 p -125.51 164.54 20.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 110.38 176.258 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 64.3 m-85 -62.15 -50.97 69.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 111.008 -176.871 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 67.6 m-20 -71.13 -36.92 72.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 -178.75 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.4 -49.35 52.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.474 1.109 . . . . 0.0 110.998 -171.078 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.2 t -69.07 -40.34 80.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 0.757 . . . . 0.0 109.255 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.24 -37.57 72.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 109.277 179.327 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.9 -47.05 82.15 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 -178.139 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -59.85 -40.31 88.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.135 . . . . 0.0 111.02 -178.366 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.8 mt -57.2 -57.97 10.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 0.0 109.33 176.142 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.7 mm -54.85 -40.87 54.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 -175.401 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttt85 -74.3 -64.03 1.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 110.317 -169.894 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 38.3 m-85 -93.22 -6.47 47.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.969 -168.094 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mppt? 63.78 36.91 10.19 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 -179.071 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.4 ptp180 -166.03 171.4 12.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.297 169.122 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 37.5 mt -68.45 169.25 11.0 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 172.66 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 165.43 31.29 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 111.023 159.889 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -90.25 3.86 52.33 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 -166.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 17.8 p-10 -77.59 -12.19 59.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.531 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 51.8 m-85 -94.97 112.75 24.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.995 178.702 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 13.3 pt -90.01 171.87 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.247 164.658 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.9 p -95.27 173.08 7.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 0.0 110.392 178.418 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 4.6 mmmt -53.95 -48.67 70.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 0.0 109.312 174.09 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 71.3 m -59.21 -33.13 70.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.98 -169.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 48.4 mm-40 -71.93 -46.49 57.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.295 -176.905 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.33 -46.45 83.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 177.397 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.09 -40.96 95.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 0.0 109.987 -176.463 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.13 -37.31 87.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 1.1 . . . . 0.0 109.267 -179.064 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.4 mt -73.16 -15.79 61.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -178.013 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.86 6.59 18.86 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.483 1.114 . . . . 0.0 110.974 167.517 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 33.9 t90 -59.76 134.25 56.85 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.053 -1.092 . . . . 0.0 108.053 174.316 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.423 ' O ' ' CB ' ' A' ' 36' ' ' ALA . 39.9 t -104.48 -31.69 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.305 -164.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.423 ' CB ' ' O ' ' A' ' 35' ' ' VAL . . . 81.76 -56.6 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.274 174.311 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 39.3 t -65.04 -24.88 67.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.022 174.22 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.7 ttpt -137.19 144.8 43.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.328 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 79.41 150.22 5.59 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.536 1.148 . . . . 0.0 110.976 169.546 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.8 p-10 -83.25 166.63 18.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 0.791 . . . . 0.0 109.286 172.361 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.9 tp -68.88 -57.16 5.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.336 -171.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.33 -28.66 29.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.137 . . . . 0.0 109.307 -168.542 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.0 tt0 -52.85 -54.15 38.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.14 . . . . 0.0 110.32 -179.544 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 52.8 t -96.39 -31.55 4.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 -167.212 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.43 86.26 56.67 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 174.607 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 136.88 20.98 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.435 1.755 . . . . 0.0 111.023 -176.387 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.62 23.67 41.96 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.525 1.141 . . . . 0.0 111.028 164.229 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.03 161.64 41.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 0.767 . . . . 0.0 109.298 173.761 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.7 m -138.85 176.82 8.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 110.016 -179.315 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 31.7 mm -82.85 132.81 30.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.24 -177.395 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -172.93 160.03 30.74 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.519 1.137 . . . . 0.0 110.974 167.381 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.35 9.42 67.08 Favored Glycine 0 CA--C 1.529 0.965 0 N-CA-C 111.004 -0.839 . . . . 0.0 111.004 -178.88 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -96.3 157.17 16.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 0.759 . . . . 0.0 109.326 178.042 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 98.7 t -80.39 146.21 7.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 -164.599 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 84.8 t80 -99.04 148.65 23.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 111.029 -175.395 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 45.0 t -79.96 84.54 5.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 109.964 -179.748 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -102.94 137.73 40.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 178.025 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 52.3 ttt180 -160.09 41.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 110.31 178.059 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 44.9 mt-10 51.24 62.61 2.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.259 175.575 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -151.0 -58.36 0.01 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 178.049 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 5.8 mmp_? -73.31 -74.56 0.17 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 0.741 . . . . 0.0 110.263 166.844 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.7 mt -108.03 154.3 41.24 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 175.621 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 179.32 6.2 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.458 1.767 . . . . 0.0 110.997 -175.731 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 46.1 t -155.62 96.78 1.8 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 174.31 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -69.28 168.5 14.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 171.389 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.9 t -61.72 112.76 2.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 109.959 -179.299 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 101.85 -8.97 56.53 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 0.0 110.989 175.129 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 41.4 ttm180 -82.98 128.83 34.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 0.767 . . . . 0.0 110.311 -178.446 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.2 m -134.74 156.29 49.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 110.389 173.758 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 59.7 m95 -119.13 141.35 48.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 108.014 -167.457 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 4.5 mpt_? -132.0 146.98 52.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.356 171.11 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -114.54 162.09 17.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.297 -172.475 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.03 152.08 29.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.271 176.239 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -71.23 152.11 43.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 -179.642 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 11.6 mm -127.02 147.25 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 167.786 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 81.0 m-20 56.29 88.09 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 174.314 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -129.67 75.77 1.68 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 111.034 176.292 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 51.9 t -107.93 -43.86 6.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 109.272 172.816 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 38.3 p -65.35 -177.03 0.36 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.961 -174.426 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -67.42 -110.99 0.02 OUTLIER Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.464 1.102 . . . . 0.0 111.048 -173.711 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 93.6 m-85 -55.51 173.77 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.764 . . . . 0.0 111.018 -176.139 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 13.0 mtm180 -71.37 143.83 50.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -158.083 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 10.1 p30 -83.31 160.24 21.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.67 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -92.02 -23.49 19.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 178.321 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -70.52 125.01 25.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 -169.653 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 52.7 mtp180 -137.62 155.48 49.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.147 . . . . 0.0 110.287 -170.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 5.5 tt -126.99 136.28 52.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 172.419 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.4 t -126.75 133.37 68.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -177.646 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 48.8 p90 -130.22 146.81 51.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 111.014 -178.11 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 51.8 p -90.0 176.66 6.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 110.0 -175.122 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 71.5 m -58.48 -46.97 85.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.987 176.656 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 14.4 p-10 -92.8 15.44 14.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -176.482 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 33.3 m95 71.31 46.62 0.42 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 108.025 161.739 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.8 mt -90.38 122.23 33.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 159.297 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 18.6 mt -114.72 129.66 70.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -161.118 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 63.6 m-85 -138.81 147.7 42.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.972 176.238 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.05 162.51 19.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.264 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 8.0 t -153.01 149.41 28.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.368 176.048 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 18.3 p -123.31 6.15 9.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.386 172.858 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -115.25 8.34 15.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 -167.043 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 76.4 t60 59.76 80.45 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.606 177.315 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 43.4 t80 60.33 27.75 17.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 0.0 111.011 158.706 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.36 -57.89 2.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.262 171.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.1 p -134.56 171.96 13.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.378 176.762 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 63.8 m-85 -140.07 166.5 24.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 111.03 -179.663 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 48.6 m -141.07 134.62 30.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.388 171.419 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 51.4 ttt180 -72.28 135.62 46.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.284 -178.303 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.548 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -104.69 -41.54 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.261 -178.671 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 76.9 ttt180 . . . . . 0 C--O 1.251 1.14 0 CA-C-O 116.974 -1.488 . . . . 0.0 110.339 173.987 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 29.9 m -136.54 161.25 37.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.307 -178.831 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 59.9 mt -89.84 122.67 41.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 177.547 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 38.9 p-10 -159.21 40.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 -169.279 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 60.9 p -120.25 167.96 11.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.15 . . . . 0.0 110.398 174.79 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 74.1 m-85 -63.23 -49.09 75.54 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -175.266 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 65.2 m-20 -74.01 -35.61 64.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.423 1.077 . . . . 0.0 109.33 -178.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.77 -51.55 40.09 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 -172.563 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.4 t -67.36 -40.55 84.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.512 0.772 . . . . 0.0 109.322 -178.082 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.93 -43.63 69.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.04 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -67.84 -41.96 82.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -178.69 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 22.4 t80 -66.12 -31.96 73.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 111.033 -171.931 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.25 -58.08 9.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.564 1.165 . . . . 0.0 109.271 175.475 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -62.52 -37.24 78.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 109.307 -174.388 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 26.9 ttt180 -67.36 -64.34 0.88 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.32 -172.638 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 89.3 m-85 -91.69 -7.95 48.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 110.976 -170.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.3 tttp 69.56 33.23 3.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 178.807 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 11.6 ptm180 -170.02 172.48 6.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.348 173.071 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 56.7 mt -65.68 165.53 19.27 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 171.072 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 164.11 34.1 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.526 1.803 . . . . 0.0 110.995 164.797 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -90.49 4.69 50.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 109.275 -167.191 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.2 p-10 -80.22 -7.35 58.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 179.111 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.2 m-85 -106.4 128.55 54.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.11 . . . . 0.0 110.999 175.704 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 27.7 pt -104.59 168.67 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 168.77 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -83.68 162.0 20.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.419 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.8 mttt -55.32 -38.84 69.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.307 175.782 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 38.6 m -59.84 -38.76 83.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.023 -175.706 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 16.3 mm100 -73.51 -46.16 49.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.297 -174.175 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -52.31 -46.26 65.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 173.415 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.9 -39.88 95.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 109.971 -174.204 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -62.9 -37.12 85.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 178.787 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.7 mt -73.68 -15.46 61.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -178.879 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.87 7.74 16.9 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.501 1.126 . . . . 0.0 110.993 166.307 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.7 t90 -59.83 142.91 52.51 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 173.833 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 39.0 t -128.82 133.39 66.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 109.281 171.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -75.71 -38.7 58.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.324 -173.882 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 25.7 m -58.12 -44.05 87.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.018 -177.755 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 22.0 ttpp -146.03 136.11 23.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 -173.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 97.47 119.53 3.9 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.499 1.124 . . . . 0.0 111.019 176.914 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.5 p-10 -70.19 167.35 18.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.311 177.353 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.5 tp -68.64 -58.32 4.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -168.349 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.76 -22.19 57.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 -165.508 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.7 tt0 -53.53 -52.24 60.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 110.295 176.83 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 59.5 t -99.14 -42.3 10.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 -168.785 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -127.02 86.74 58.24 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -179.547 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 158.83 41.93 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.468 1.773 . . . . 0.0 111.006 176.744 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 96.26 -2.35 63.24 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.504 1.127 . . . . 0.0 111.001 158.256 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.23 155.47 33.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 0.753 . . . . 0.0 109.262 178.585 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.2 m -110.52 -174.63 2.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 0.0 110.013 177.696 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 43.3 mm -83.63 157.58 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 109.351 174.275 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 173.27 167.44 33.1 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.523 1.139 . . . . 0.0 110.974 159.9 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.14 11.13 73.42 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 174.708 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -100.13 158.57 15.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 0.771 . . . . 0.0 109.283 179.279 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.2 t -80.19 143.67 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 -170.181 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -120.23 146.65 45.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 111.018 177.063 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 53.5 p -80.22 98.79 7.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 110.018 -172.724 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 51.5 t30 -90.42 133.64 34.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.279 166.081 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 23.9 mtm180 -123.66 22.06 9.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.292 -165.638 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 52.85 76.31 0.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 110.322 179.667 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 179.18 -56.5 0.09 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.511 1.132 . . . . 0.0 111.0 -178.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 23.3 mmt85 -74.17 -61.93 1.69 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.447 0.734 . . . . 0.0 110.314 174.08 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.6 mt -110.47 155.36 42.17 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 171.862 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 145.51 31.53 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.475 1.776 . . . . 0.0 111.015 -178.271 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 7.9 t -136.25 -165.26 1.69 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.977 -170.107 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . 67.09 -178.83 0.21 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.133 . . . . 0.0 109.328 174.094 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.8 m 61.79 31.57 18.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.015 179.175 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 79.88 12.28 83.63 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.131 . . . . 0.0 110.975 173.522 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 38.2 ttm180 -87.26 136.97 32.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 110.288 -175.321 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.2 m -131.56 158.53 40.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.392 175.851 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 57.7 m95 -130.13 138.93 50.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.12 . . . . 0.0 107.99 -173.126 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 36.4 mtt180 -130.33 151.12 51.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.329 173.454 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -104.77 162.8 12.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.261 -178.488 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.53 148.92 20.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 174.667 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -77.43 140.26 39.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 -172.22 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.436 ' O ' ' N ' ' A' ' 77' ' ' TYR . 50.5 mm -107.88 132.22 56.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 170.09 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . 0.42 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 1.5 m-80 67.0 -78.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.271 174.732 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . 0.436 ' N ' ' O ' ' A' ' 75' ' ' ILE . 51.3 t80 35.17 85.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.957 -163.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 96.0 t -107.31 -43.14 6.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 178.6 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 18.5 t -72.72 161.29 30.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 109.986 166.422 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -76.67 -114.8 0.14 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.498 1.123 . . . . 0.0 110.99 -178.095 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 90.5 m-85 52.83 -176.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 0.783 . . . . 0.0 111.003 179.022 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 22.1 mmm-85 -81.95 174.79 10.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.303 178.434 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 5.7 p-10 -51.53 148.15 5.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 176.809 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -151.43 -64.1 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.345 -179.9 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -90.7 120.8 32.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -173.891 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -124.52 154.3 40.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 110.268 -169.23 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.9 tt -127.31 131.13 50.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 161.516 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.9 t -119.89 128.01 75.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.422 1.076 . . . . 0.0 109.287 -174.843 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 53.5 p90 -130.09 144.73 51.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 -176.451 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 52.1 p -90.39 171.13 9.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.113 . . . . 0.0 109.961 -173.636 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 49.8 m -56.73 -44.88 82.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.974 176.832 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.0 p30 -100.15 25.0 7.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.307 -174.863 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 35.5 m95 71.3 54.77 0.22 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 108.008 157.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.0 mt -108.5 123.32 48.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 160.891 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 14.4 mt -114.74 131.78 65.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -163.421 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 70.4 m-85 -143.37 140.29 30.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.162 . . . . 0.0 110.972 172.666 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -107.95 161.95 14.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -178.256 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.3 t -158.2 128.3 6.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.424 176.805 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 18.4 p -95.05 -5.36 44.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 110.404 178.118 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -115.12 15.0 17.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -161.228 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 57.3 t-80 60.38 66.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.572 172.903 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.8 m-85 54.76 45.65 26.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 169.877 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.3 -53.33 3.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.293 162.591 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.8 p -131.76 172.17 12.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.427 173.892 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -137.88 153.36 49.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.981 179.797 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 91.1 m -139.67 134.59 32.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.394 172.442 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 38.8 ptt180 -64.81 146.95 54.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.321 -178.855 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.55 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -104.24 -40.36 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.15 . . . . 0.0 109.314 170.739 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 2.4 ptm180 . . . . . 0 C--O 1.251 1.138 0 CA-C-O 116.997 -1.477 . . . . 0.0 110.271 170.733 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 14.7 p -153.59 147.0 14.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.351 179.634 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 81.0 mt -89.85 111.1 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 176.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 39.7 p-10 -158.95 39.77 0.22 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 0.0 109.292 -172.594 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 75.6 p -122.7 166.75 14.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.375 173.507 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 63.3 m-85 -60.46 -49.6 76.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 -178.445 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -71.72 -39.55 70.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.269 -176.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.66 -50.94 51.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.504 1.128 . . . . 0.0 110.976 -173.259 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.5 t -65.96 -40.36 87.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 0.754 . . . . 0.0 109.272 -179.087 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.8 -43.44 72.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 -179.892 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.72 -39.67 88.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -176.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 25.5 t80 -70.03 -34.28 73.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 -173.598 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.3 mt -56.74 -58.11 9.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 172.078 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.1 mm -54.29 -43.05 60.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -175.339 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 ttt85 -70.99 -66.02 0.66 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.241 -171.425 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 87.0 m-85 -92.12 -6.3 51.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.11 . . . . 0.0 110.988 -167.313 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 60.4 mttp 62.48 40.46 10.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 109.321 178.452 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.9 ptt180 -165.24 175.89 8.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.11 . . . . 0.0 110.328 168.927 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 52.0 mt -70.94 162.71 70.58 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.28 168.228 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.03 166.83 28.35 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.485 1.782 . . . . 0.0 110.96 165.22 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.8 t70 -86.98 1.44 52.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.252 -167.371 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 28.2 p-10 -81.09 -4.11 54.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 109.285 -179.631 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -111.85 116.67 31.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 111.019 172.337 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 38.3 pt -103.04 172.12 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.346 167.787 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -88.2 167.59 13.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.412 -177.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.6 mtmp? -56.34 -51.42 68.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.5 m -56.02 -30.98 62.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 110.035 -171.654 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -69.0 -59.47 3.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 110.313 179.453 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.96 -40.64 61.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.299 -179.572 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.43 -40.27 89.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.006 -173.379 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.12 -36.98 76.14 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.331 179.484 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 52.7 mt -75.23 -19.3 59.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 -176.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.46 22.18 5.22 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 168.906 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.3 t90 -72.7 132.63 43.91 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 168.511 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.6 t -104.31 -21.37 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -162.312 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 60.45 38.92 18.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.115 . . . . 0.0 109.274 -177.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 34.0 m -159.67 -51.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.951 179.639 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.49 157.0 47.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 171.278 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 73.63 108.89 0.07 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.501 1.126 . . . . 0.0 111.024 -171.914 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.7 p-10 -65.42 165.42 11.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 0.757 . . . . 0.0 109.315 -176.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.3 tp -65.18 -58.12 6.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -170.026 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.18 -30.78 17.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -169.369 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 39.6 tt0 -55.58 -49.4 72.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 110.359 -178.176 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 92.1 t -90.92 -41.33 13.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -171.232 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.08 86.78 50.43 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.25 -178.486 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 155.21 42.7 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.533 1.807 . . . . 0.0 110.961 -175.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.91 3.92 81.58 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.503 1.127 . . . . 0.0 110.984 176.69 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -135.72 119.25 16.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 0.785 . . . . 0.0 109.311 -162.038 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -101.24 -176.87 3.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.994 167.755 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.2 mm -91.74 141.89 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 171.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -178.85 169.46 40.9 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.511 1.132 . . . . 0.0 110.987 170.29 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 84.18 10.44 80.38 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 -174.829 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 24.8 m-20 -82.16 147.23 29.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 0.763 . . . . 0.0 109.312 175.077 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 43.6 t -80.91 137.79 20.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 179.012 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -119.75 -38.65 2.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 179.508 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.0 t 73.72 139.63 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.95 165.531 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 5.7 t30 -163.03 94.82 0.85 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.285 169.638 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 99.8 mtt180 -78.68 -30.13 45.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.328 172.646 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 34.8 tt0 -162.21 128.82 3.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 175.073 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 173.38 -98.08 0.12 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.485 1.116 . . . . 0.0 111.009 174.255 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 79.3 mmt-85 -100.79 -44.0 5.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 0.768 . . . . 0.0 110.31 -177.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 9.7 mt -92.98 157.3 39.45 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.263 -176.282 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 174.48 12.72 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.477 1.778 . . . . 0.0 110.973 -178.624 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 24.1 m -151.45 159.41 44.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.026 -170.703 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -155.98 169.29 24.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 109.291 -179.328 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.9 t -60.54 105.49 0.44 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.997 -172.207 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 80.92 17.89 71.34 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.534 1.146 . . . . 0.0 110.993 170.689 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 35.2 ttp180 -90.76 140.52 29.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 0.763 . . . . 0.0 110.294 179.602 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.8 m -113.52 163.55 14.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 110.348 -177.241 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 71.1 m95 -127.56 135.41 50.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 107.963 172.819 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 79.9 mtp180 -131.99 147.35 52.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 -178.006 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -116.52 163.22 16.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.271 -171.797 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.99 152.58 28.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 176.832 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 68.3 m-20 -75.61 144.71 41.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.147 . . . . 0.0 109.261 -178.033 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 9.1 mm -122.21 150.49 25.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.293 172.904 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 41.9 m-80 64.42 120.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -176.92 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -165.98 106.71 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 110.999 -174.852 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 92.5 t -107.96 -58.79 3.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 158.69 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 32.7 p -167.44 144.84 4.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 110.013 177.861 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 142.48 -169.61 25.42 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.491 1.119 . . . . 0.0 111.013 174.903 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 93.1 m-85 -89.66 173.68 8.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 0.757 . . . . 0.0 110.998 177.325 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 2.7 mmp_? -77.76 133.67 38.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.327 -152.378 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 16.9 p30 -98.98 165.0 11.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.347 -165.852 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -96.1 -4.13 43.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.1 . . . . 0.0 109.288 -176.921 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -85.39 104.75 15.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 -178.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 95.7 mtt180 -139.68 157.35 45.91 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 110.28 -164.43 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.4 tp -116.59 129.29 56.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 176.462 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.9 t -122.5 119.23 57.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.337 -174.135 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 48.1 p90 -130.13 152.26 49.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 111.034 -169.814 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 60.1 p -92.38 174.19 7.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.981 -176.707 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.0 m -59.63 -42.99 93.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 -177.557 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.9 p-10 -95.15 17.37 14.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -176.028 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.6 m95 68.94 55.74 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 107.993 165.911 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -102.06 121.58 42.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 0.0 109.248 157.287 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 3.5 mt -114.52 138.25 45.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -156.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 60.6 m-85 -141.78 141.21 33.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.981 173.201 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.33 162.65 12.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -179.776 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 2.8 t -156.64 144.36 19.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.398 173.811 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 67.3 p -116.97 -1.13 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.379 171.912 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -115.72 32.05 6.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -164.891 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . 0.458 ' C ' ' CG ' ' A' ' 102' ' ' TYR . 7.9 t-80 66.99 52.97 0.85 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.569 172.897 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.458 ' CG ' ' C ' ' A' ' 101' ' ' HIS . 1.2 p90 29.09 63.55 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 111.006 -171.109 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.25 -50.85 3.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 164.483 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.8 p -131.45 165.73 22.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.415 173.178 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.2 m-85 -140.33 160.73 39.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 111.014 -162.044 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 55.0 m -141.66 132.43 25.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.375 170.264 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 64.5 ttt180 -74.59 129.11 37.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 110.278 178.885 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -113.0 -22.84 4.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.27 177.539 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 46.8 tpt85 . . . . . 0 C--O 1.25 1.112 0 CA-C-O 116.972 -1.49 . . . . 0.0 110.298 176.567 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 7.3 m -95.82 158.64 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -178.304 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 70.4 mt -89.89 116.67 31.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.424 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -158.94 41.34 0.23 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -167.865 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.4 p -120.7 162.57 19.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 110.44 169.056 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 67.9 m-85 -62.49 -47.13 85.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 111.021 -176.774 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -69.54 -40.51 76.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 179.031 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.84 -53.42 30.96 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.477 1.111 . . . . 0.0 110.97 -170.445 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.8 t -64.5 -40.68 89.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 0.762 . . . . 0.0 109.326 -178.871 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.15 -42.72 77.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.528 1.143 . . . . 0.0 109.324 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.85 -39.64 87.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -178.107 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 28.3 t80 -70.08 -33.78 72.33 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 110.96 -173.287 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.8 mt -56.54 -57.71 11.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 171.727 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.4 mm -54.75 -43.5 66.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 109.293 -176.03 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.8 ttt-85 -72.47 -63.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 -168.545 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 4.9 m-30 -89.59 -11.8 41.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 -170.196 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 28.0 ttmt 69.01 38.68 1.93 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.491 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 20.7 ptt-85 -169.11 172.8 7.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.286 172.854 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 55.7 mt -72.04 164.68 56.91 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 170.823 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 166.72 28.61 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.48 1.779 . . . . 0.0 111.033 164.321 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -89.98 4.13 51.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 -167.251 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 37.0 p-10 -81.23 -5.13 57.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.316 178.6 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.2 m-85 -111.74 119.51 38.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.976 174.78 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 38.6 pt -104.94 167.77 2.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 166.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.02 162.98 22.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.412 -174.929 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 80.8 mttt -55.52 -47.74 75.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 176.799 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.4 m -58.8 -30.8 67.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.974 -175.462 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -70.86 -58.92 3.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 -179.604 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -48.35 -44.06 34.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 177.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.26 -39.86 89.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.967 -172.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.81 -36.4 81.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 109.303 178.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 56.5 mt -73.14 -18.63 61.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.432 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.96 13.63 9.11 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.489 1.118 . . . . 0.0 110.995 167.054 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 23.9 t90 -61.98 143.03 57.11 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 168.696 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 40.0 t -121.95 139.82 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 171.375 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -89.17 53.08 2.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -168.544 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 4.0 p -176.69 -49.09 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.966 -179.048 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.5 mptt -110.72 145.33 38.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.267 175.462 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 76.09 133.75 0.47 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.477 1.111 . . . . 0.0 111.009 178.335 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.6 p-10 -83.68 164.61 19.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 0.741 . . . . 0.0 109.3 -178.323 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.2 tp -73.05 -57.2 4.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -169.412 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.65 -30.11 20.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -168.148 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 15.7 tp10 -55.61 -51.95 65.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.268 -178.606 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 91.7 t -92.4 -34.51 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 -168.382 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.81 86.49 48.06 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 177.84 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 153.48 41.84 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.444 1.76 . . . . 0.0 110.955 -174.858 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.06 2.09 70.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.975 176.071 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 9.7 mptt -131.11 133.02 45.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 0.787 . . . . 0.0 109.284 -161.841 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -108.25 -173.32 2.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 110.038 169.018 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 39.2 mm -88.74 145.39 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.328 169.227 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 177.7 168.77 37.81 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.548 1.155 . . . . 0.0 111.006 162.826 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.8 10.76 71.98 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 111.006 -0.837 . . . . 0.0 111.006 177.482 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -99.39 157.14 16.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 0.78 . . . . 0.0 109.28 179.32 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 98.4 t -80.25 143.5 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.159 . . . . 0.0 109.314 -173.902 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -117.38 147.03 43.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.482 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 31.1 t -70.52 99.03 1.55 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 110.046 -171.478 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 28.5 t-20 -83.12 -39.9 20.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 176.159 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 81.5 mtp180 -60.83 -45.42 94.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.095 . . . . 0.0 110.342 -170.909 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 17.9 tt0 -105.73 38.87 1.89 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.294 173.899 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -107.4 -103.26 2.86 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.535 1.147 . . . . 0.0 110.976 -172.713 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -175.54 -44.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 0.755 . . . . 0.0 110.3 -158.008 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt -84.73 156.03 61.64 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.57 1.169 . . . . 0.0 109.293 -178.25 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -177.78 3.71 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.543 1.812 . . . . 0.0 110.997 -177.148 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 33.1 t -158.52 107.45 1.97 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.986 174.1 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -70.96 174.03 6.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 167.609 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 45.5 t -58.58 109.2 0.75 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.003 -177.864 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 86.15 15.95 63.74 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 171.784 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 42.8 ttm180 -88.15 108.88 19.49 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 0.745 . . . . 0.0 110.283 175.336 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.1 m -95.02 161.71 14.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 174.641 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 74.3 m95 -128.36 138.69 52.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 107.996 178.286 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 33.5 mtt180 -131.27 151.21 51.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 110.305 173.716 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.0 pt-20 -111.19 162.8 14.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 110.292 -177.625 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -156.75 150.2 24.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.27 174.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -73.88 148.11 42.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -176.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.428 ' O ' ' CB ' ' A' ' 76' ' ' ASN . 11.3 mm -123.04 155.0 28.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.242 169.752 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . 0.428 ' CB ' ' O ' ' A' ' 75' ' ' ILE . 9.0 m120 80.17 -53.11 0.37 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 174.018 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 15.3 t80 52.56 89.07 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 178.208 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 54.2 t -107.38 -36.43 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.27 174.783 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 1.4 p 82.34 156.71 0.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.003 165.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 78.94 154.03 7.71 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 -157.694 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 98.0 m-85 46.57 -178.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 0.725 . . . . 0.0 110.997 -164.114 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 38.5 mmm-85 -85.34 149.79 25.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 176.203 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 12.3 p30 -66.4 158.86 28.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.861 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -147.2 -56.96 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.279 -176.892 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -68.39 118.2 11.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 178.04 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 60.9 mtm180 -141.98 150.78 41.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -164.097 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.5 tp -106.51 132.83 52.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 164.393 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 6.0 t -126.88 118.49 50.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 109.327 -174.316 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -130.1 149.85 51.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.431 1.082 . . . . 0.0 111.003 -168.499 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -90.23 172.71 8.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.136 . . . . 0.0 109.98 -172.461 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 71.0 m -54.87 -50.28 69.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.019 176.783 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 21.1 p-10 -94.93 20.15 9.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.253 -174.337 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 26.2 m95 72.05 47.5 0.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.162 . . . . 0.0 108.043 157.268 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.9 mp -96.32 122.83 39.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.304 157.068 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 38.3 mt -110.26 139.42 33.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -161.913 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 66.0 m-85 -140.36 159.83 41.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 110.994 169.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.06 162.44 19.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 178.562 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.1 t -157.88 137.63 12.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.419 172.42 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 33.6 p -109.03 -6.79 15.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 110.424 169.4 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -115.64 33.41 5.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.255 -155.114 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . 0.452 ' C ' ' CD1' ' A' ' 102' ' ' TYR . 13.8 t-80 65.85 52.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.618 172.491 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.452 ' CD1' ' C ' ' A' ' 101' ' ' HIS . 19.0 p90 28.5 56.28 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 111.006 -171.255 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -93.69 -45.1 7.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 168.157 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 26.1 p -133.86 170.34 15.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 110.402 168.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.7 m-85 -140.07 162.04 36.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 -178.33 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 54.6 m -137.1 132.78 34.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.383 173.802 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 53.1 ttt-85 -77.27 127.13 32.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 179.85 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.552 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -105.49 -41.49 6.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 -173.046 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 9.7 tpt180 . . . . . 0 C--O 1.25 1.121 0 CA-C-O 117.0 -1.476 . . . . 0.0 110.254 173.698 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 14.4 p -153.85 146.77 14.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 179.879 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 83.2 mt -89.9 113.34 25.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 175.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.5 p-10 -159.11 36.81 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.248 -175.446 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 38.8 p -118.12 167.64 11.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.414 175.538 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.7 m-85 -64.06 -55.0 25.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.943 -169.158 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -72.08 -24.93 61.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.281 -176.259 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -79.17 -52.04 5.06 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.536 1.147 . . . . 0.0 110.998 -171.804 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 61.7 t -61.48 -39.62 83.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 0.74 . . . . 0.0 109.29 175.765 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.25 -43.64 83.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.13 . . . . 0.0 109.274 179.131 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -64.88 -41.31 95.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 109.28 -179.238 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 24.6 t80 -67.81 -33.77 75.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 111.046 -172.806 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.2 mt -58.16 -58.99 6.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 172.149 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.0 mm -54.72 -41.73 57.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.251 -174.767 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.4 ttm180 -73.76 -65.5 0.82 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 -170.117 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 87.8 m-85 -91.36 -8.36 48.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 111.011 -167.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 70.7 tttt 67.9 38.29 2.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 176.262 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.0 ptt180 -165.27 175.49 9.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 170.85 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 53.6 mt -73.47 164.26 62.36 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 109.266 166.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 166.79 28.47 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.518 1.799 . . . . 0.0 111.032 164.48 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -87.47 3.85 45.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 109.276 -167.554 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.1 p-10 -81.0 -4.96 56.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 178.913 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -114.87 119.92 38.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.959 174.694 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.8 pt -105.05 167.96 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 164.664 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -84.22 165.89 18.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.393 -177.252 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.5 mttt -54.62 -42.44 71.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 176.756 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 37.3 m -60.24 -37.64 81.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 110.001 -174.58 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 17.0 mm100 -75.05 -45.04 44.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.257 -174.814 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.13 -48.75 61.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 172.755 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.29 -41.36 96.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.01 -173.873 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.95 -38.97 90.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 -177.277 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 36.9 mt -69.29 -24.57 63.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.919 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.73 36.1 1.31 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.502 1.126 . . . . 0.0 110.992 172.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 22.5 t90 -85.23 133.55 34.17 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 173.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.42 ' O ' ' CB ' ' A' ' 36' ' ' ALA . 13.8 t -105.02 -26.93 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.275 -167.402 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.42 ' CB ' ' O ' ' A' ' 35' ' ' VAL . . . 74.66 -65.61 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -171.063 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 32.9 t -59.55 -50.82 72.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.024 -171.752 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.6 mmtm -97.0 -79.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 -170.588 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -80.67 151.21 32.09 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.539 1.149 . . . . 0.0 111.027 -170.609 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.7 p-10 -85.38 170.66 12.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 0.752 . . . . 0.0 109.265 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 17.5 tp -74.06 -59.34 2.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -167.105 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.16 -25.28 31.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 -167.756 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 42.8 tt0 -51.16 -60.15 3.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.269 177.891 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.7 p -99.82 -24.11 4.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 109.303 -165.063 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.81 85.87 56.77 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 172.871 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 152.68 40.92 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.535 1.808 . . . . 0.0 110.974 -174.729 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 71.95 9.45 71.06 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.457 1.098 . . . . 0.0 110.947 174.616 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 8.2 mptt -131.43 134.49 46.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 0.772 . . . . 0.0 109.249 -162.456 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -115.53 -176.57 2.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.002 168.342 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 34.0 mm -85.47 140.64 15.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 171.871 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -177.31 168.72 40.6 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 165.259 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 85.56 7.9 81.3 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -96.94 161.55 13.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 0.79 . . . . 0.0 109.316 -179.078 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 26.9 t -80.9 139.63 17.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -173.313 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -110.14 -24.04 10.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 110.958 173.26 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 3.0 m 76.29 136.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.968 167.509 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 64.8 t30 -142.53 150.7 40.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 -178.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 37.3 ptt180 -145.41 26.0 1.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.249 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER 63.47 112.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 -170.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 171.74 -42.32 0.18 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 -175.889 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 4.9 mmp_? -115.83 -53.02 2.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 0.754 . . . . 0.0 110.279 170.293 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.9 mt -110.51 155.58 41.85 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 -177.897 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -175.71 2.5 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.47 1.774 . . . . 0.0 111.016 -177.205 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 20.0 m 62.85 97.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 110.047 166.876 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -139.53 -176.96 4.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.287 -176.133 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 99.1 p 51.94 59.61 4.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.988 173.422 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 128.3 -15.88 6.06 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.563 1.165 . . . . 0.0 110.976 176.607 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.4 tpm_? -110.23 126.44 54.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 0.746 . . . . 0.0 110.275 175.026 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.0 m -99.66 159.35 15.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.386 -175.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 49.0 m95 -128.04 133.23 49.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 107.995 -179.491 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 37.6 mmm-85 -122.07 140.14 52.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 110.236 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -113.02 163.61 14.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.268 -173.21 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.2 150.03 26.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.284 175.216 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 48.7 m-20 -76.36 146.89 38.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.275 -174.305 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.0 mm -124.78 128.92 73.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 0.0 109.334 175.154 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.5 m-80 50.51 63.2 2.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.11 . . . . 0.0 109.321 177.774 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -168.14 99.6 0.44 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.981 172.777 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 42.3 t -107.87 -55.46 5.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 -179.861 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 86.6 p -112.49 164.94 12.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.977 -167.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 79.0 -121.82 5.66 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.499 1.125 . . . . 0.0 111.028 170.295 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 62.1 m-85 -78.97 173.65 12.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 0.766 . . . . 0.0 111.005 -170.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 11.0 mmp_? -76.24 158.79 31.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.286 -172.683 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 11.4 p30 -64.36 159.66 20.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -176.81 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -155.58 -47.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.108 . . . . 0.0 109.307 179.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -74.74 119.23 18.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.286 163.626 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 37.7 mtp180 -146.58 165.78 28.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -171.304 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.6 tt -136.33 139.47 42.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.0 t -124.86 132.8 70.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 0.0 109.316 -176.751 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -130.28 148.2 52.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.99 178.437 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 42.3 p -89.72 -179.14 5.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.983 -173.46 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.4 m -70.01 -33.66 72.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.026 -177.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 24.0 p30 -102.23 16.88 24.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -179.794 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 18.7 m95 69.82 55.15 0.35 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 166.149 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.6 mt -99.96 123.17 43.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.267 157.163 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 9.6 mt -114.24 134.87 55.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -161.556 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 64.9 m-85 -142.49 141.64 32.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 110.959 174.347 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.8 ptmm? -103.03 159.82 15.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.285 178.424 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.6 t -153.18 136.35 15.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 110.405 173.472 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 23.8 p -96.62 -11.83 24.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.4 175.776 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -115.39 10.83 15.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.314 -157.298 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 53.4 t-80 59.86 72.1 0.54 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.568 1.167 . . . . 0.0 109.605 176.789 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 59.32 40.43 21.2 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 110.956 165.149 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.53 -58.66 1.85 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 162.446 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 14.9 p -131.16 168.75 16.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 110.418 176.156 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 71.1 m-85 -140.15 160.13 40.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 111.042 -172.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 52.5 m -138.01 131.81 31.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 110.387 172.725 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 8.4 tmm_? -71.89 136.07 46.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.169 . . . . 0.0 110.296 -179.024 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.543 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -115.93 -38.21 2.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 174.608 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.09 0 CA-C-O 116.941 -1.504 . . . . 0.0 110.325 162.284 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 8.1 m -86.77 160.19 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.365 -179.507 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 41.0 mm -89.97 116.03 30.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 0.0 109.296 179.496 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 26.6 p-10 -159.11 41.36 0.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -170.22 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 76.6 p -123.18 165.63 16.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.374 170.699 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 77.2 m-85 -62.42 -48.54 79.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 111.001 -175.336 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 62.0 m-20 -73.79 -34.57 64.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.283 -178.394 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.37 -53.63 24.22 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.532 1.145 . . . . 0.0 110.99 -173.445 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 62.8 t -65.46 -39.17 84.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 0.792 . . . . 0.0 109.307 -177.843 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.19 -45.27 65.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 178.616 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -70.84 -39.14 73.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -177.407 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 22.1 t80 -64.97 -32.47 74.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 110.993 -173.757 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.73 -57.32 12.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.451 1.094 . . . . 0.0 109.281 176.203 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -58.94 -39.0 76.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -176.258 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 24.3 ttt-85 -68.79 -64.45 0.86 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 110.296 -171.172 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 82.6 m-85 -90.98 -7.78 51.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.972 -170.769 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 38.8 tttp 67.59 34.05 4.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.296 179.182 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 11.1 ptt180 -169.16 176.89 5.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 172.558 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.9 mt -68.35 164.97 38.58 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.324 168.583 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 164.8 32.71 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.406 1.74 . . . . 0.0 111.041 164.336 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -90.12 5.84 45.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -167.13 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 40.3 p-10 -81.24 -5.05 57.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 175.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 19.6 m-85 -111.69 123.47 50.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 111.024 171.86 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.1 pt -107.72 171.18 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.329 164.941 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -84.7 164.92 18.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.392 -173.891 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 80.4 mttt -57.51 -46.49 83.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 177.103 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 70.1 m -57.72 -30.33 65.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 110.017 -174.186 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -72.0 -58.16 3.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.276 -178.656 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.12 -42.75 40.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 177.256 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.19 -39.2 89.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -173.086 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.57 -36.6 78.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 177.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 69.0 mt -74.9 -15.37 60.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 0.0 109.34 -178.284 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 115.16 9.2 13.63 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 166.26 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -59.99 139.09 57.66 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 171.056 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 25.5 t -104.2 -32.62 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 109.336 -160.334 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 66.24 33.67 7.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.438 1.086 . . . . 0.0 109.32 176.133 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 32.6 t -161.38 -57.62 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.99 177.119 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.72 -73.2 0.59 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.329 -178.19 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -71.0 151.18 48.68 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.444 1.09 . . . . 0.0 110.992 -173.817 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.5 p-10 -88.49 168.44 12.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 0.763 . . . . 0.0 109.3 176.829 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.1 tp -69.79 -57.29 5.28 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.277 -168.896 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.87 -24.82 62.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.275 -167.284 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 37.6 tt0 -58.12 -48.47 80.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.787 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 86.9 t -94.62 -43.15 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.323 -168.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -136.68 86.65 21.95 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.148 . . . . 0.0 109.312 -175.067 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 170.03 21.32 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.497 1.788 . . . . 0.0 110.991 -172.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 96.53 -7.67 66.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.474 1.109 . . . . 0.0 110.954 152.721 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.436 ' HG2' ' N ' ' A' ' 49' ' ' SER . 0.0 OUTLIER -155.83 164.85 38.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 0.745 . . . . 0.0 109.282 -166.2 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' SER . . . . . 0.436 ' N ' ' HG2' ' A' ' 48' ' ' LYS . 66.4 m -118.09 174.34 6.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.013 -177.208 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 38.9 mm -78.0 148.58 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.247 171.377 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.81 168.01 35.55 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.534 1.146 . . . . 0.0 110.975 164.631 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.79 11.95 69.79 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 177.684 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -97.25 163.6 12.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.769 . . . . 0.0 109.287 176.154 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 93.1 t -80.36 145.29 9.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.161 . . . . 0.0 109.36 -169.877 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 71.9 t80 -95.99 147.15 24.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.996 -177.208 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 34.3 p -75.74 80.01 2.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 110.01 179.275 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 27.3 t-20 -76.46 -36.62 57.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 178.169 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 33.4 mtp-105 -61.56 122.12 14.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.297 179.789 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 4.5 mp0 51.02 36.65 15.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.308 -175.409 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -95.23 -91.64 1.73 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.532 1.145 . . . . 0.0 111.025 -173.696 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.21 -47.02 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 0.743 . . . . 0.0 110.305 -170.009 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt -86.82 155.23 55.91 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.885 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -179.45 4.99 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.509 1.794 . . . . 0.0 111.015 -176.3 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 13.0 p -160.48 108.56 1.62 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 173.401 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.35 168.84 19.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 171.326 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 43.5 t -61.72 112.39 2.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.001 179.752 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 104.59 -8.93 47.97 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.483 1.114 . . . . 0.0 111.021 174.884 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 41.7 ttm180 -84.78 125.97 33.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 0.768 . . . . 0.0 110.299 178.906 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 6.9 m -123.5 159.05 29.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.42 170.473 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 62.7 m95 -119.14 147.2 44.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 108.001 -174.591 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 84.7 mtt-85 -135.94 149.5 48.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 171.647 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.8 pt-20 -115.24 159.2 21.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.288 -174.314 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.14 150.96 27.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 176.701 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 50.8 m-20 -78.7 143.25 36.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -175.421 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.9 mm -122.77 130.25 74.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 170.321 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 52.11 80.58 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 175.812 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 43.7 t80 -156.41 86.16 1.01 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.979 -174.047 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 58.1 t -107.74 -43.57 6.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -178.368 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 24.9 t -66.61 179.53 1.03 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.022 -178.419 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -77.82 -136.46 0.94 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.488 1.117 . . . . 0.0 111.016 -172.488 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 97.7 m-85 48.55 -176.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 0.0 111.01 -168.151 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 13.1 mmp_? -89.2 148.52 23.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 110.324 173.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 8.8 p30 -65.47 147.08 54.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 179.836 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -134.39 -52.2 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.326 178.251 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.02 114.99 5.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.309 174.325 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 63.6 mtm-85 -140.73 157.27 45.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.319 -172.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.1 tt -118.11 135.01 54.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 168.307 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 7.3 t -124.28 130.26 73.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.326 -174.038 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.3 p90 -130.28 147.14 51.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 111.0 -175.617 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 63.4 p -89.94 172.91 8.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.026 -175.756 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 14.7 m -57.07 -45.76 83.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 109.995 178.293 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 19.1 p-10 -95.34 20.54 9.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -175.731 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 23.3 m95 69.22 54.88 0.42 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 108.018 161.41 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.0 mt -104.0 122.35 45.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 109.282 160.765 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 19.0 mt -111.47 132.87 58.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -159.523 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 75.1 m-85 -140.04 153.14 46.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 110.951 174.211 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.0 pttm -117.66 158.91 23.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.339 178.527 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.8 t -150.35 144.43 25.49 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.101 . . . . 0.0 110.423 170.708 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 60.4 p -126.31 9.28 7.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.393 168.617 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -115.57 30.4 7.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 -170.287 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . 0.458 ' O ' ' C ' ' A' ' 102' ' ' TYR . 7.4 t-80 68.02 51.34 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.617 174.316 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.458 ' C ' ' O ' ' A' ' 101' ' ' HIS . 5.9 p90 29.84 57.63 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 111.006 -172.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -97.97 -44.7 6.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 167.729 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 28.0 p -135.46 169.62 17.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 110.351 169.514 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 66.1 m-85 -140.14 157.66 45.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 -171.406 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 86.3 m -133.32 134.21 43.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.358 176.17 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 56.0 ttt-85 -77.36 130.28 36.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.31 -176.726 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.556 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -103.64 -39.83 6.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.346 -176.756 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 10.0 ttm-85 . . . . . 0 C--O 1.25 1.099 0 CA-C-O 116.982 -1.485 . . . . 0.0 110.251 169.324 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 36.0 m -135.26 166.61 27.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 179.807 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 58.8 mt -89.73 141.11 14.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 176.533 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 46.1 p-10 -159.4 38.17 0.2 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 109.288 -179.355 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 30.1 p -110.7 171.77 7.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -172.188 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 68.0 m-85 -65.78 -49.66 67.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.945 -179.324 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 64.0 m-20 -71.93 -34.08 68.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 -176.628 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.21 -50.6 9.98 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.454 1.096 . . . . 0.0 110.997 -172.084 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 56.4 t -59.17 -41.47 83.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.562 0.801 . . . . 0.0 109.293 175.588 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.17 -36.23 70.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.335 -176.348 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.49 -48.11 70.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -178.495 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 -62.78 -34.3 76.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.975 -170.838 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -55.32 -55.23 33.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.285 177.717 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.4 mm -60.09 -43.4 92.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.138 . . . . 0.0 109.316 179.181 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttt85 -64.67 -63.87 1.01 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 -165.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 27.7 m-85 -98.79 -0.59 42.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.978 -171.326 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.1 tmtp? 73.54 29.04 1.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 109.352 175.528 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 22.2 ptt-85 -170.57 173.07 5.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 177.055 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.6 mt -61.95 164.98 8.91 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 175.773 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 167.14 27.71 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.512 1.796 . . . . 0.0 111.029 166.664 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 34.1 t70 -89.17 5.56 44.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -168.205 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 44.0 p-10 -79.29 -9.78 59.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.324 177.402 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.9 m-85 -112.67 125.48 54.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 177.591 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 29.5 pt -105.69 167.89 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 166.734 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.99 162.34 21.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 110.385 179.54 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 21.7 mtpp -53.33 -41.98 66.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 174.746 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.7 m -59.02 -38.04 78.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.163 . . . . 0.0 110.021 -174.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 37.5 mm-40 -73.57 -46.39 47.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 110.292 -174.345 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -53.37 -44.92 68.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.168 . . . . 0.0 109.268 174.351 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.6 -39.69 88.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.995 -173.059 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.79 -37.56 79.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.143 . . . . 0.0 109.33 178.327 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 43.9 mt -73.94 -20.34 60.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 -178.502 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.94 15.24 8.01 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.521 1.138 . . . . 0.0 110.993 167.501 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 22.3 t90 -59.78 143.86 49.92 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 166.295 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.5 t -127.11 142.45 43.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.294 170.068 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -86.43 54.92 3.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -178.321 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 38.1 m -165.54 -55.03 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 1.169 . . . . 0.0 110.012 -176.029 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 99.2 mttt -130.03 155.72 45.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.283 176.691 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 74.94 106.19 0.09 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.162 . . . . 0.0 111.031 -177.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.9 p-10 -64.81 165.1 11.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 0.773 . . . . 0.0 109.222 -179.557 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.0 tp -66.67 -57.56 6.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 -168.784 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.69 -26.92 47.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 -167.881 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 42.2 tt0 -56.27 -50.15 72.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.592 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 57.8 t -96.79 -35.58 5.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.263 -167.795 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -127.94 86.13 58.93 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 175.344 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 138.23 22.68 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.46 1.769 . . . . 0.0 110.987 -176.631 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.23 22.27 48.88 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 163.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.03 155.78 34.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 0.756 . . . . 0.0 109.326 172.559 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.0 m -116.11 -172.04 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.98 178.005 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 40.1 mm -84.13 147.55 5.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 172.917 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.76 165.6 34.25 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.514 1.133 . . . . 0.0 110.993 162.465 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.25 10.15 75.01 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 177.394 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -97.67 161.09 13.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.484 0.755 . . . . 0.0 109.281 177.899 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 23.1 t -80.54 148.11 5.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.313 -162.305 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 31.7 t80 -85.49 -13.02 50.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 111.023 -160.661 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 10.4 t 59.32 81.39 0.17 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 0.0 110.057 -168.145 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 20.7 m120 -76.45 -178.4 4.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 171.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 32.7 ttp180 79.15 51.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 110.299 169.906 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 34.2 tt0 -128.03 -54.37 1.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.578 1.174 . . . . 0.0 110.316 157.442 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 147.87 70.41 0.01 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.524 1.14 . . . . 0.0 111.047 174.565 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 45.4 mmt-85 -132.34 -69.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 0.773 . . . . 0.0 110.31 179.594 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.9 mt -110.15 153.49 43.25 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 109.289 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 107.13 2.41 Favored 'Trans proline' 0 C--N 1.361 1.206 0 O-C-N 124.447 1.762 . . . . 0.0 111.04 -175.248 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 35.1 t -101.02 160.78 14.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.132 . . . . 0.0 109.982 170.622 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -159.99 172.96 16.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 0.0 109.294 -177.105 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 49.5 m -61.54 104.12 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 109.95 177.447 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 108.53 -15.27 35.28 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.507 1.129 . . . . 0.0 111.003 176.798 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 53.3 ttp180 -108.93 107.92 18.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 0.76 . . . . 0.0 110.328 -179.338 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.8 m -123.21 154.66 38.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.425 -179.502 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 48.5 m95 -112.91 146.85 38.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 108.018 -168.815 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 50.0 mtt85 -135.2 143.86 46.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 110.308 178.793 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -105.1 166.14 10.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -172.823 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.83 149.28 18.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 174.301 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 14.8 m-20 -76.58 143.41 40.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -172.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 12.4 mm -124.26 126.39 72.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 109.285 170.922 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 45.37 68.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.259 -177.292 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -159.72 95.25 1.19 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 177.268 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 61.4 t -107.7 -41.34 5.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.552 1.157 . . . . 0.0 109.296 179.717 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 69.1 m -59.01 165.46 2.43 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.966 177.579 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . 0.427 ' C ' ' O ' ' A' ' 81' ' ' PHE . . . -74.14 -152.1 2.48 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.46 1.1 . . . . 0.0 111.054 -172.609 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . 0.427 ' O ' ' C ' ' A' ' 80' ' ' GLY . 96.7 m-85 43.5 175.36 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 0.749 . . . . 0.0 111.011 -149.107 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 5.3 mmp_? -90.42 162.42 15.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.447 1.092 . . . . 0.0 110.271 -173.065 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 16.1 p30 -63.83 158.03 23.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.284 -170.5 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -135.96 -51.63 0.73 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.573 1.17 . . . . 0.0 109.337 174.164 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -75.22 113.67 12.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.246 168.668 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 46.3 mtp180 -130.59 155.12 47.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.301 -166.85 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.8 tt -122.34 132.3 54.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 162.821 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 9.4 t -126.49 130.07 71.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 109.303 -174.279 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 44.7 p90 -130.43 148.34 52.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.974 -175.756 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 51.5 p -89.94 177.51 6.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.988 -171.89 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 67.6 m -59.81 -47.14 86.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 110.021 175.588 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -92.84 12.44 23.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.276 -176.696 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 47.8 m95 73.82 47.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 107.984 159.926 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.5 mt -90.02 123.48 33.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 158.014 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.5 mt -109.23 133.0 55.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -164.372 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.8 m-85 -139.46 152.67 47.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.993 174.278 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.07 163.8 17.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 0.0 109.279 178.508 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 5.1 t -155.61 146.91 22.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.395 174.135 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 26.1 p -119.08 3.51 11.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 110.375 172.603 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -115.04 5.95 15.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.328 -166.098 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 81.8 t60 58.67 85.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.592 176.409 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.5 t80 60.66 28.19 17.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 111.008 159.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.59 -64.09 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.28 168.429 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.5 p -134.29 166.89 21.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 110.392 -177.355 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 66.3 m-85 -140.32 162.6 34.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 110.975 -174.552 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 53.2 m -140.78 133.12 28.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.418 174.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 4.4 tpp85 -73.56 127.21 32.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.332 178.181 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.5 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -111.97 -23.65 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.319 175.36 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . 0.5 ' C ' ' O ' ' A' ' 108' ' ' ILE . 24.2 ptt-85 . . . . . 0 C--O 1.25 1.098 0 CA-C-O 117.015 -1.469 . . . . 0.0 110.313 179.821 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 79.0 t -80.59 128.87 38.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.808 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.7 mm -89.88 129.51 40.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 0.0 109.29 179.068 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 34.3 p-10 -159.35 37.88 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -174.211 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 40.5 p -114.6 171.78 7.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.38 -179.495 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 83.3 m-85 -64.79 -54.54 29.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.962 -175.923 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -78.18 -23.58 47.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 -174.844 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -72.85 -54.38 7.29 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.484 1.115 . . . . 0.0 111.01 -178.359 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 50.8 t -61.95 -37.76 79.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.431 0.724 . . . . 0.0 109.281 179.902 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.77 -40.32 69.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.27 -41.71 66.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 -174.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -59.35 -39.78 84.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.997 -179.177 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mt -56.06 -57.53 11.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 176.47 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.8 mm -54.8 -45.29 74.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -176.342 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 24.9 ttt180 -72.02 -64.95 0.84 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 110.272 -168.567 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 51.8 m-85 -89.64 -10.56 45.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.997 -168.34 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 67.9 tttt 70.0 34.68 2.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.298 178.043 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.3 ptm180 -166.48 170.33 12.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 110.315 172.158 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.7 mt -65.02 166.4 12.72 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.15 . . . . 0.0 109.276 170.554 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 166.68 28.7 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.517 1.798 . . . . 0.0 110.976 163.276 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.2 t70 -88.63 3.66 49.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -167.699 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 40.6 p-10 -81.22 -6.48 58.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 -179.486 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.8 m-85 -111.34 118.1 34.92 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.989 176.543 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 41.0 pt -103.04 172.41 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 168.898 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -88.74 168.33 12.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 110.431 -176.307 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 41.2 mmtt -55.08 -55.69 28.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 176.878 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 32.8 m -59.4 -20.7 56.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.989 -172.01 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -73.01 -66.66 0.65 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 173.767 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -43.94 -45.61 7.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.278 -179.409 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.23 -42.87 96.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.053 -174.291 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.12 -38.39 82.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -173.715 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 73.6 mt -64.15 -65.26 0.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.242 179.59 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 166.03 44.21 0.02 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 160.214 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 21.1 t90 -85.74 131.92 34.23 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.991 -1.115 . . . . 0.0 107.991 179.398 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 21.9 t -104.84 -18.09 7.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.316 -163.832 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.59 32.37 18.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 -174.61 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 11.7 t -168.76 -66.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 0.0 110.018 174.779 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.1 tptm -87.7 109.68 19.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 178.692 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 90.54 132.92 5.28 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.47 1.106 . . . . 0.0 111.014 178.831 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -77.91 170.39 16.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 0.74 . . . . 0.0 109.275 -177.651 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.0 tp -66.5 -58.97 4.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 -171.612 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.49 -29.45 16.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -170.079 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 41.7 tt0 -49.43 -58.99 4.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.26 -179.533 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 3.0 p -98.97 -23.91 4.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -166.542 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.12 86.11 52.36 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 173.369 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 152.56 41.01 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.515 1.797 . . . . 0.0 111.02 -174.394 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 75.05 5.78 77.07 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.523 1.14 . . . . 0.0 110.961 173.706 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 10.8 mptt -129.62 136.47 49.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 0.758 . . . . 0.0 109.29 -162.353 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -111.61 -173.82 2.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.967 161.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 29.2 mm -89.93 153.54 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.268 170.603 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 176.4 173.32 41.92 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.474 1.109 . . . . 0.0 110.94 162.622 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 83.12 13.1 77.99 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 177.638 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 44.2 m-20 -87.16 148.31 25.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 0.75 . . . . 0.0 109.32 173.436 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 24.0 t -80.76 134.74 26.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.265 179.748 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -113.75 -38.96 4.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.976 -178.18 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.4 t 69.04 125.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.999 176.086 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -66.07 124.26 22.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 178.505 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 98.3 mtt180 -134.67 157.76 45.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.26 -178.269 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 8.4 tt0 74.3 -61.67 0.48 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.508 1.13 . . . . 0.0 110.321 -174.456 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 125.07 49.72 0.2 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.499 1.124 . . . . 0.0 111.012 177.164 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 86.2 mtt-85 -96.11 -36.9 10.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 0.777 . . . . 0.0 110.281 176.936 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 8.1 mt -101.36 156.56 35.02 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 169.491 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 175.57 11.05 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.525 1.803 . . . . 0.0 110.971 -178.769 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 34.4 t -147.73 162.94 38.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 0.0 110.021 -174.755 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -156.62 169.28 25.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 -179.655 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 64.3 m -62.58 105.28 0.62 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -170.806 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 83.78 14.1 73.68 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.521 1.138 . . . . 0.0 111.022 171.341 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.6 ttp180 -91.15 141.74 28.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 0.772 . . . . 0.0 110.299 -178.58 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.0 m -125.61 160.44 29.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.428 -177.738 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 63.3 m95 -120.59 142.37 49.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 108.025 -178.374 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 18.3 mtt-85 -137.14 147.69 46.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 -174.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 1.7 pt-20 -113.41 165.17 12.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 110.331 -168.044 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -162.5 151.0 14.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 174.701 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 49.0 m-20 -77.97 143.67 37.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -174.787 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 38.2 mm -121.66 132.16 71.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 174.491 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 89.2 m-20 50.57 57.61 6.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 172.578 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -161.86 97.83 1.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 174.581 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 85.0 t -107.85 -56.29 4.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 175.757 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 16.2 m -102.76 168.98 8.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.014 -179.18 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 90.94 -129.21 9.67 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.513 1.133 . . . . 0.0 111.055 170.551 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 52.9 m-85 -91.33 177.81 6.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 0.767 . . . . 0.0 111.001 -166.032 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 8.7 mmm180 -52.92 140.82 23.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 173.572 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 7.2 p30 -63.3 151.18 41.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 177.415 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -147.33 -51.43 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.255 -178.029 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -62.4 124.48 21.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 165.227 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 2.5 mtt-85 -150.13 163.46 38.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 110.314 -162.294 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.5 tt -137.39 139.52 40.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 173.688 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.6 t -126.19 128.96 72.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -176.637 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -130.2 150.08 51.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -176.557 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -95.04 171.92 8.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.055 -177.361 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 44.8 m -59.35 -43.39 92.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.993 -175.373 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 41.6 p30 -97.18 17.17 17.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.331 -176.112 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.5 m95 72.28 53.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 161.692 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.7 mp -96.38 124.26 40.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 152.227 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 10.4 mt -121.2 134.69 63.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -160.501 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.3 m-85 -141.65 140.97 33.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 111.054 179.603 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -104.89 158.45 16.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.283 -177.221 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -152.98 137.18 16.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 110.407 176.593 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 20.8 p -104.2 -9.27 18.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.399 174.617 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 4.5 p30 -115.4 22.28 13.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.368 -164.605 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . 0.438 ' O ' ' C ' ' A' ' 102' ' ' TYR . 0.4 OUTLIER 73.79 63.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.589 166.055 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.438 ' C ' ' O ' ' A' ' 101' ' ' HIS . 3.9 p90 23.73 70.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 110.965 -162.476 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.36 -51.79 3.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 158.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 27.8 p -135.76 170.79 15.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.382 173.443 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -140.21 152.4 45.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -165.387 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 80.7 m -137.39 133.36 34.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.396 167.656 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 29.7 ttp180 -66.98 136.03 54.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -179.807 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.565 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -97.25 -42.63 11.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.292 -178.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.4 ttm-85 . . . . . 0 C--O 1.25 1.126 0 CA-C-O 117.0 -1.476 . . . . 0.0 110.277 177.747 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 6.6 p -65.58 146.5 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 178.158 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 66.1 mt -89.72 134.75 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.313 176.621 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 48.4 p-10 -159.32 41.26 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -176.311 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 42.5 p -117.98 171.64 7.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 -177.205 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 79.2 m-85 -61.85 -52.27 64.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 -175.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 27.3 m-20 -76.25 -26.04 55.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.341 -172.789 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -77.29 -50.86 6.43 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 -176.022 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 54.0 t -59.64 -39.44 79.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.488 0.757 . . . . 0.0 109.297 175.567 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.98 -36.67 75.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.333 -177.809 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.52 -43.66 80.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 -175.095 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 -62.12 -39.16 91.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 111.02 -177.77 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -55.42 -55.88 26.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 176.684 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 28.4 mm -54.95 -45.88 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 -178.87 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.2 ttt85 -66.64 -67.1 0.48 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -168.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 35.6 m-85 -95.92 -4.79 42.83 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.133 . . . . 0.0 110.961 -167.084 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 62.7 tttt 73.88 30.82 1.28 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 175.334 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 22.2 ptt-85 -167.45 171.71 10.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.304 176.202 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.3 mt -67.88 165.49 31.31 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 176.839 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 164.9 32.47 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.515 1.797 . . . . 0.0 111.007 167.667 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.3 t70 -90.3 3.34 53.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 -167.05 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 38.3 p-10 -80.83 -16.06 54.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.448 1.093 . . . . 0.0 109.319 178.279 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 13.5 m-30 -101.57 115.04 29.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 110.977 177.513 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 11.5 pt -92.42 176.87 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 109.291 173.005 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 p -93.73 172.5 8.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.138 . . . . 0.0 110.403 179.252 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 22.2 mmtm -55.05 -50.15 69.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 174.679 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.3 m -57.85 -34.58 69.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 -170.279 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 15.5 mm100 -69.86 -48.45 58.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 -177.387 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.61 -46.48 84.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 179.036 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.29 -40.88 98.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 110.039 -174.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.32 -37.47 87.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.277 -179.069 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.8 mt -71.51 -20.07 62.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.095 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.76 11.52 11.25 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 168.301 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.9 t90 -59.84 142.97 52.45 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 172.768 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 22.0 t -130.21 137.37 56.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 171.496 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -86.76 57.17 4.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -176.059 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -179.0 -50.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.115 . . . . 0.0 109.939 -173.609 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -84.48 -57.11 3.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 -170.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -127.78 140.81 12.09 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.475 1.11 . . . . 0.0 111.0 -169.21 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -70.35 166.69 19.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 0.781 . . . . 0.0 109.307 -179.861 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.0 tp -68.89 -58.76 3.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 -165.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -54.06 -28.56 39.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -167.205 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -58.51 -49.45 77.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 110.292 -176.487 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 72.0 t -94.28 -34.95 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 -170.309 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.03 86.07 55.61 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.113 . . . . 0.0 109.314 178.688 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 156.95 43.01 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.511 1.795 . . . . 0.0 111.013 -174.907 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 77.82 0.31 74.35 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.526 1.141 . . . . 0.0 111.025 174.163 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.5 mptt -128.55 135.77 49.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 0.766 . . . . 0.0 109.301 -159.745 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 3.6 m -114.74 -179.84 3.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 110.008 164.907 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 33.2 mm -91.07 151.58 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 172.102 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -176.13 166.55 37.73 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.479 1.112 . . . . 0.0 110.932 160.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 92.8 9.59 60.96 Favored Glycine 0 CA--C 1.53 1.027 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 -177.856 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 58.5 m-20 -84.64 157.67 21.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 0.752 . . . . 0.0 109.275 177.091 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.2 t -80.64 143.61 12.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -175.054 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 65.0 t80 -86.73 -35.37 19.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.094 . . . . 0.0 111.002 -173.544 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 14.6 m 62.47 82.23 0.18 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.036 178.217 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 56.7 t-20 -80.33 83.35 6.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.33 -176.215 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -82.41 169.49 16.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 110.329 173.334 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.3 mp0 59.36 -84.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.31 -173.227 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 161.95 55.89 0.02 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.505 1.128 . . . . 0.0 110.965 -168.685 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 45.2 mtt180 -79.96 -74.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 0.727 . . . . 0.0 110.241 -167.277 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.5 mt -88.52 155.89 50.88 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 109.335 172.112 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 175.15 11.63 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.491 1.785 . . . . 0.0 110.982 -176.192 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 20.0 m 53.84 76.92 0.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 173.305 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -140.58 56.29 1.59 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.845 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 67.8 m -140.96 77.66 1.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.99 176.85 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 102.61 -11.45 56.45 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.499 1.124 . . . . 0.0 110.997 -170.187 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.9 ttm180 -109.38 133.73 52.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 0.778 . . . . 0.0 110.292 178.218 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.2 m -100.38 158.74 15.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.377 -171.225 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 68.1 m95 -128.23 146.08 50.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 108.008 175.78 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 25.3 mtt180 -137.07 151.1 48.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.305 174.082 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.3 pt-20 -112.91 168.86 9.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -176.557 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.61 153.25 22.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 174.873 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 37.7 m-20 -75.49 144.05 42.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.268 -173.807 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 44.7 mm -120.59 126.4 75.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.36 174.07 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 41.6 m-20 70.32 -70.71 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -174.363 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 9.3 t80 43.43 87.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.981 -162.401 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 97.2 t -107.53 -40.32 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.257 169.516 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 78.3 p -56.16 162.47 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.133 . . . . 0.0 110.013 173.759 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -70.29 -109.74 0.04 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.526 1.142 . . . . 0.0 111.009 -176.259 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 46.7 m-85 -59.0 -179.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 0.768 . . . . 0.0 110.966 178.434 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 22.7 mmm180 -55.54 137.63 48.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.155 . . . . 0.0 110.31 -145.184 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 30.6 p-10 -97.5 166.1 11.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 -164.062 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -92.3 -34.57 14.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 -176.001 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -76.17 116.08 16.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -172.087 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 94.1 mtt180 -146.78 150.23 34.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 110.342 -171.544 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.6 tp -111.67 133.17 54.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 0.0 109.327 172.292 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.5 t -124.1 124.43 68.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -174.23 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 46.3 p90 -130.31 148.53 52.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 111.02 -173.831 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -90.2 179.65 5.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 -173.807 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 4.7 m -64.21 -46.0 85.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.035 -178.575 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 16.6 p-10 -93.8 15.28 16.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 109.291 -178.475 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 27.5 m95 73.38 50.87 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 108.03 160.251 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -97.13 122.68 40.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 109.313 158.315 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 53.3 mt -116.3 134.3 60.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.302 -157.039 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 68.9 m-85 -137.98 150.12 46.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 178.375 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -112.62 154.58 25.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -178.761 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 t -150.88 130.4 13.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 110.421 173.237 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 12.3 p -95.08 -15.29 23.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 110.395 174.342 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -115.28 8.61 15.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 -159.716 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 66.2 t60 62.75 93.97 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.573 172.43 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 24.3 m-85 59.47 21.91 10.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.976 160.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.54 -60.74 1.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.315 177.864 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 24.9 p -135.77 166.87 22.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 110.413 176.029 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 57.3 m-85 -140.28 156.71 46.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.997 -176.18 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 57.9 m -140.92 132.87 27.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 110.397 170.787 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 31.5 ttp180 -72.07 138.68 48.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.264 -177.003 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.561 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -108.37 -37.75 3.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 176.938 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 53.9 ttt85 . . . . . 0 C--O 1.251 1.135 0 CA-C-O 117.01 -1.471 . . . . 0.0 110.319 161.977 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 30.9 m -136.56 162.95 34.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -178.468 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 73.3 mt -89.79 121.43 39.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 177.778 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -159.23 39.44 0.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.326 -167.877 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 75.5 p -123.48 163.05 21.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 110.364 175.941 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -61.57 -48.26 81.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 111.018 -175.2 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -72.51 -37.05 68.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.279 -178.884 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.28 -51.7 36.35 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.492 1.12 . . . . 0.0 110.998 -171.779 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 71.4 t -66.15 -41.16 88.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 0.756 . . . . 0.0 109.293 -178.653 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.35 -44.24 65.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.314 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.9 -42.33 81.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 -178.398 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 34.1 t80 -67.53 -30.87 70.64 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 111.012 -170.26 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -56.37 -58.95 5.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 176.043 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -64.06 -36.39 76.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -172.617 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.0 ttm-85 -70.1 -64.7 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 110.28 -173.079 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 92.2 m-85 -92.35 -3.39 55.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 111.016 -170.519 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 20.4 mtmm 64.26 37.85 8.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 175.081 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.9 ptt-85 -168.81 175.94 5.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.313 170.122 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 56.2 mt -69.42 164.72 46.93 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.296 165.504 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 164.29 33.6 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.467 1.772 . . . . 0.0 110.968 164.668 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 35.7 t70 -90.31 3.75 52.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -166.851 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 35.9 p-10 -79.51 -8.14 58.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.276 179.334 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.3 m-30 -104.11 116.72 32.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.957 175.197 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 12.5 pt -90.06 169.54 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.256 168.587 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -85.17 164.89 17.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 110.393 178.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 59.6 mttm -52.96 -52.82 56.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 173.147 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.0 m -55.96 -30.49 61.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 110.033 -170.369 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -68.79 -59.88 2.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.489 1.118 . . . . 0.0 110.302 178.678 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.94 -42.47 62.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -178.777 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -68.85 -38.97 80.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 109.989 -171.282 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.48 -37.48 75.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 178.659 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 40.0 mt -75.08 -18.21 60.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -177.126 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.48 28.31 3.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.437 1.086 . . . . 0.0 110.984 170.481 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -81.79 132.35 35.28 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 171.826 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 14.6 t -104.91 -20.6 5.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -163.371 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.44 40.36 14.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.321 -175.732 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 30.5 t -165.32 -55.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 110.011 178.005 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.1 ptpt -130.79 150.45 51.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 176.046 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 71.65 102.2 0.06 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 110.951 -168.326 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -66.01 166.78 10.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 0.759 . . . . 0.0 109.302 -172.138 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.9 tp -64.86 -59.32 4.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -170.11 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.87 -30.63 24.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.275 -169.754 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -61.71 -45.4 94.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.324 -177.385 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 77.3 t -85.16 -45.51 17.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -173.513 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.54 86.45 49.42 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -177.506 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 135.82 19.64 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.507 1.793 . . . . 0.0 111.004 -175.686 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 91.38 16.16 53.69 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.528 1.143 . . . . 0.0 110.989 163.427 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.71 148.72 27.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.315 173.899 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -106.25 -173.42 2.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.964 -176.572 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.1 mm -88.19 147.09 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 165.274 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 179.87 170.1 41.04 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.502 1.127 . . . . 0.0 111.029 164.652 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.44 8.13 78.1 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 176.009 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -100.12 157.28 16.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 0.758 . . . . 0.0 109.308 -177.619 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.3 t -80.32 143.89 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 -174.263 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -120.08 144.23 47.71 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 178.519 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 47.3 m -78.51 105.86 10.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.993 -173.537 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -76.22 152.9 36.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 175.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 27.1 ptt180 -156.04 148.54 23.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.305 -179.404 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.8 tm-20 -68.68 130.0 41.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 110.341 -176.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 120.39 -40.28 2.22 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.481 1.113 . . . . 0.0 110.984 -177.125 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 10.6 mpt_? -90.32 -81.23 0.3 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 0.772 . . . . 0.0 110.336 -179.664 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.6 mt -110.47 154.71 42.91 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 176.106 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 179.91 5.61 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.487 1.782 . . . . 0.0 111.011 -177.446 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 22.3 m -147.94 158.42 44.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 109.989 179.19 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -153.98 163.38 40.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 0.0 109.295 179.524 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 48.0 t -63.95 109.74 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.028 -173.578 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 90.12 4.52 71.56 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.511 1.132 . . . . 0.0 110.951 172.259 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 39.3 ttp180 -92.21 128.55 38.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 0.759 . . . . 0.0 110.332 -179.471 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 4.8 m -109.52 162.28 14.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.381 -179.064 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 73.6 m95 -122.67 140.58 52.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 108.0 174.287 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 97.8 mtt180 -132.95 149.65 52.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.242 177.228 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -117.06 161.6 19.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -173.542 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.01 151.12 23.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 176.052 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 16.0 m-20 -73.26 150.31 42.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 -177.552 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.494 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 15.1 mm -120.03 155.44 22.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.268 168.197 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . 0.494 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 65.1 m-80 68.83 -74.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.308 -178.679 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 20.8 t80 46.61 97.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 111.021 -169.55 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 94.1 t -107.42 -57.79 4.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 171.712 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 27.9 t -166.93 -172.49 2.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.016 177.775 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 87.37 -165.77 35.88 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.136 . . . . 0.0 110.99 172.763 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 30.0 m-85 -86.94 -166.74 1.66 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 0.752 . . . . 0.0 110.986 177.761 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 22.0 mmm180 -45.73 128.01 8.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 110.29 178.33 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 32.4 p-10 -99.14 154.58 18.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 -170.81 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -85.31 -20.28 30.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 109.301 -174.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -82.59 106.72 14.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.131 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 32.1 mtp85 -138.48 161.93 35.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.325 -173.522 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.2 tt -126.73 134.79 50.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.323 170.773 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 9.1 t -127.04 126.61 68.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 -176.502 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 53.4 p90 -130.25 144.91 51.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 111.01 -173.439 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 86.6 p -91.98 171.47 9.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.985 -173.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 13.8 m -58.09 -47.13 84.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.99 -179.224 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 56.5 p30 -94.54 20.59 8.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.278 -173.858 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 40.2 m95 72.23 56.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 107.987 160.306 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.6 mp -104.93 126.93 52.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.328 157.315 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 17.4 mt -110.79 135.58 49.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 -166.247 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.8 m-85 -142.32 149.91 40.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 173.614 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.61 162.15 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.301 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.6 t -154.81 143.35 20.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.414 176.089 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 30.1 p -113.46 0.14 14.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.429 169.903 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -115.44 30.09 7.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -163.359 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . 0.441 ' O ' ' C ' ' A' ' 102' ' ' TYR . 35.3 t60 68.41 52.14 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.622 170.209 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.441 ' C ' ' O ' ' A' ' 101' ' ' HIS . 6.5 p90 29.12 58.89 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 111.013 -172.549 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -99.94 -49.81 4.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 165.725 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.4 p -126.41 170.86 11.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.42 167.498 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -140.19 161.09 38.47 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.457 1.098 . . . . 0.0 111.019 -172.823 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 66.8 m -139.83 134.86 32.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.36 174.264 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 22.8 ttp180 -78.25 135.19 37.51 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 110.33 -174.1 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.556 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -105.57 -39.5 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 179.606 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 44.7 ttt85 . . . . . 0 C--O 1.251 1.156 0 CA-C-O 116.982 -1.485 . . . . 0.0 110.297 168.347 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.421 ' O ' HG21 ' A' ' 2' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.421 HG21 ' O ' ' A' ' 1' ' ' ALA . 0.9 OUTLIER 51.65 172.42 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 -169.443 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 88.4 mt -89.65 113.7 26.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 179.085 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 26.7 p-10 -159.18 37.38 0.21 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.351 -172.262 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 73.4 p -120.85 165.98 14.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 110.386 176.198 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 56.4 m-85 -61.2 -47.21 87.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 111.012 -177.355 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -74.2 -38.77 63.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -177.489 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -68.4 -47.53 57.09 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -171.726 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 78.9 t -67.24 -40.69 85.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 0.769 . . . . 0.0 109.314 -179.836 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.05 -42.06 76.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.246 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.02 -43.24 96.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -179.492 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 24.0 t80 -69.15 -34.19 74.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.995 -171.561 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.4 mt -57.76 -58.37 8.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 172.687 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.4 mm -54.29 -41.11 50.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -175.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 ttm180 -71.63 -65.19 0.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.342 -171.073 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 85.5 m-85 -94.86 -5.39 45.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.022 -167.372 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 59.71 44.5 14.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 -179.202 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.1 ptp180 -165.2 173.66 11.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 110.296 168.387 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 51.0 mt -69.8 162.38 68.35 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 168.191 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 166.17 29.79 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.499 1.789 . . . . 0.0 111.024 166.2 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -90.35 3.72 52.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -167.695 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 23.2 p-10 -80.68 -7.72 59.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.377 -178.723 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.0 m-85 -104.0 127.64 51.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 111.036 177.207 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.4 pt -101.2 164.77 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.24 169.512 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -86.0 164.35 17.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.426 179.494 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 5.6 mtpm? -54.88 -47.91 73.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 109.25 176.101 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.1 m -59.15 -32.64 70.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 110.049 -174.224 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -68.9 -59.4 3.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.293 179.061 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.96 -42.42 48.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.867 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -65.58 -40.06 92.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 110.041 -173.526 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.63 -36.52 78.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 178.723 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 67.7 mt -74.69 -18.03 60.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -178.398 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.82 10.73 12.07 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.555 1.159 . . . . 0.0 110.986 168.053 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -60.62 142.98 54.96 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.999 -1.112 . . . . 0.0 107.999 173.694 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 31.2 t -128.69 141.14 47.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 170.781 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -87.44 52.55 2.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -172.28 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.1 m -179.21 -57.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.983 -173.789 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.0 tpmt? -79.75 -54.28 6.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.339 -167.176 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -120.18 136.47 11.61 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.128 . . . . 0.0 111.017 -174.85 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -70.89 165.64 22.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 0.747 . . . . 0.0 109.333 179.043 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 17.7 tp -69.52 -59.87 2.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -164.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.1 -26.82 40.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 -166.444 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.4 tm-20 -59.18 -47.42 85.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 -178.078 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 93.1 t -92.72 -43.73 13.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.294 -171.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.2 86.6 53.59 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.282 -176.59 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.9 155.56 43.41 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.498 1.789 . . . . 0.0 111.021 -177.264 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 94.37 -5.25 70.81 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.522 1.139 . . . . 0.0 110.994 160.873 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 6.2 mptt -137.22 167.26 21.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 0.767 . . . . 0.0 109.291 -174.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -119.56 -173.37 2.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 110.014 168.489 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 39.4 mm -87.14 144.16 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 166.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -175.37 165.03 35.73 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.468 1.105 . . . . 0.0 110.988 167.175 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.61 13.31 67.74 Favored Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 -175.104 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 46.8 m-20 -81.1 148.49 29.61 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 0.771 . . . . 0.0 109.3 170.716 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 96.4 t -80.56 140.42 16.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 109.32 178.838 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 77.2 t80 -91.08 -27.4 18.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 110.983 -169.698 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 18.2 m 60.04 70.91 0.6 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 109.977 173.352 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 47.4 t30 -75.32 -51.59 12.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -170.559 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 57.9 mtt85 57.43 22.17 7.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -175.466 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 15.7 tt0 57.95 119.48 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -166.1 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -156.04 -103.96 0.21 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.48 1.112 . . . . 0.0 111.032 176.591 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.47 -40.93 93.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 0.759 . . . . 0.0 110.307 169.814 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 3.9 mt -102.74 155.05 37.04 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 -179.618 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 158.76 42.05 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.503 1.791 . . . . 0.0 111.015 -176.448 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 11.2 t -158.24 38.34 0.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.153 . . . . 0.0 109.979 166.534 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -86.48 61.51 6.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -170.916 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 15.1 t -174.3 -55.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.0 -178.185 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 151.52 48.58 0.02 OUTLIER Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.453 1.096 . . . . 0.0 110.977 -178.669 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 19.9 tpp180 -108.4 127.93 54.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 0.744 . . . . 0.0 110.338 -164.549 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.1 m -94.99 156.09 16.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.369 178.801 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 77.8 m95 -134.63 143.08 47.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.127 . . . . 0.0 108.04 -172.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 77.9 mtp180 -139.17 151.8 46.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.34 172.638 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -123.92 163.18 21.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 110.325 -170.513 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.24 156.93 33.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.556 1.16 . . . . 0.0 109.281 176.314 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 57.8 m-20 -79.46 149.97 31.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -175.753 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.402 ' O ' ' O ' ' A' ' 76' ' ' ASN . 13.0 mm -121.62 128.28 75.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 171.326 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . 0.402 ' O ' ' O ' ' A' ' 75' ' ' ILE . 2.0 m-80 61.76 122.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.334 179.388 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . 0.495 ' CD2' ' O ' ' A' ' 77' ' ' TYR . 20.2 p90 -134.37 71.22 1.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.932 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 60.6 t -107.68 -41.38 5.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.483 1.115 . . . . 0.0 109.331 178.464 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 19.7 m -59.64 165.78 2.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 110.014 177.829 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -71.22 -110.47 0.04 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.522 1.139 . . . . 0.0 110.951 -178.132 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 81.2 m-85 -56.91 175.85 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 0.743 . . . . 0.0 110.97 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 84.3 mtm-85 -61.47 137.5 58.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 -151.928 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 11.2 p30 -81.94 167.28 19.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.339 -179.757 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -111.54 16.5 20.67 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.533 1.145 . . . . 0.0 109.324 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -114.65 105.91 13.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 -169.912 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.6 mtt180 -140.7 150.89 44.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 -162.474 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 7.5 tp -104.98 139.21 40.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 170.57 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 21.7 t -129.51 121.51 53.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 179.53 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.9 p90 -130.2 150.93 51.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 111.013 -171.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 54.6 p -91.92 176.7 6.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 -173.776 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.1 m -55.49 -48.2 74.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.046 178.708 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 17.4 p-10 -97.05 20.01 11.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 -173.161 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.6 m95 68.59 52.08 0.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 166.022 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -96.13 121.38 37.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 157.529 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.4 mt -115.27 134.42 58.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -154.349 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 69.3 m-85 -139.45 151.38 46.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 111.003 175.408 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 57.7 pttt -115.97 157.68 24.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 176.092 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 6.0 t -151.54 134.79 15.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 0.0 110.362 171.565 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 24.9 p -99.68 -9.25 23.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 110.363 174.416 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -108.4 -2.74 18.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 109.332 -168.783 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 66.6 t-80 58.53 84.77 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.604 -178.928 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 29.9 t80 60.12 40.44 18.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.939 162.78 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.53 -57.21 2.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 151.654 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 35.1 p -137.86 171.49 14.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.394 178.132 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.5 m-85 -140.18 169.11 18.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.992 -178.651 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 44.2 m -137.16 132.41 33.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 110.409 169.035 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 48.0 ttp180 -85.2 119.97 26.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 110.286 -176.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.519 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -111.81 -23.28 4.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 -173.342 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . 0.519 ' C ' ' O ' ' A' ' 108' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.108 0 CA-C-O 116.984 -1.484 . . . . 0.0 110.281 -177.833 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.9 m -89.24 162.28 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 109.339 -179.675 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 67.5 mt -89.81 121.52 40.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.398 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.2 p30 -159.25 36.84 0.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -168.56 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.0 p -121.05 166.47 13.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.39 176.179 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 57.3 m-85 -63.02 -48.63 77.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 111.039 -177.435 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -71.22 -39.31 71.8 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.421 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.91 -50.79 44.6 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.509 1.131 . . . . 0.0 111.002 -170.789 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 68.0 t -66.88 -40.01 84.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.497 0.763 . . . . 0.0 109.311 -177.412 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.32 -43.43 78.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.29 178.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.34 -40.49 89.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.303 -177.41 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -68.51 -35.58 77.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 111.0 -174.337 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.5 mt -57.22 -58.9 6.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.451 1.094 . . . . 0.0 109.304 171.88 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.9 mm -54.1 -40.49 46.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 -174.076 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 27.9 ttt180 -72.58 -67.37 0.56 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 -173.046 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 77.5 m-85 -91.84 -7.16 50.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.997 -166.572 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 53.1 mtmt 59.98 46.15 11.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.148 . . . . 0.0 109.292 -178.902 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.6 ptt180 -164.04 175.09 10.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 110.307 167.162 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 59.0 mt -74.59 164.03 64.15 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.32 167.174 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 166.16 29.81 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.567 1.825 . . . . 0.0 111.029 165.544 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -90.19 5.29 47.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 -167.441 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -83.23 -1.84 54.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 178.14 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.0 m-85 -112.96 126.31 55.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 172.922 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 28.4 pt -105.02 164.51 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 168.165 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.66 163.51 21.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.394 -178.164 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -50.96 -46.36 61.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 109.34 174.868 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 38.6 m -58.16 -38.74 77.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.967 -171.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 70.1 mm-40 -69.49 -47.24 64.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -176.249 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -60.6 -42.19 96.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.28 -39.13 78.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.945 -172.196 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.34 -38.81 74.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 0.0 109.323 176.714 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 44.1 mt -75.09 -18.05 60.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -177.308 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.82 13.89 9.04 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.517 1.136 . . . . 0.0 110.982 167.218 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.5 t90 -64.42 143.87 57.59 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 172.429 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 17.4 t -130.58 143.16 41.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.292 168.189 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -83.89 60.33 5.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.068 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 179.68 -48.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.982 -174.751 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.1 tppp? -128.27 133.77 48.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 -177.611 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 75.74 99.48 0.13 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.461 1.101 . . . . 0.0 111.017 -177.253 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.1 p-10 -61.62 164.63 5.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 0.0 109.311 -177.768 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.4 tp -64.98 -60.09 3.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.276 -166.761 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -52.19 -29.54 22.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -167.851 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 tm-20 -60.62 -46.93 88.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.267 -177.017 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 85.8 t -89.94 -42.35 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -171.919 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -134.79 86.86 32.16 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -175.301 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 149.69 37.04 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.476 1.777 . . . . 0.0 110.992 -174.287 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 99.96 -5.43 57.94 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.475 1.11 . . . . 0.0 111.034 160.055 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 6.0 mptt -136.88 160.33 39.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 0.746 . . . . 0.0 109.32 -176.283 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.1 m -113.52 -174.96 2.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.98 167.187 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 43.3 mm -86.17 141.38 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 173.311 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -177.77 168.31 39.71 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 0.0 110.976 168.566 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.89 12.06 69.26 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 177.926 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -99.97 167.85 10.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 0.757 . . . . 0.0 109.313 179.219 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.0 t -80.51 143.99 11.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -171.113 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 65.2 t80 -86.14 -42.67 13.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.967 -176.667 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 3.0 m 64.95 109.15 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -171.356 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 26.4 t-20 -63.89 129.06 38.54 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -171.684 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 82.2 mtt-85 -102.95 178.52 4.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.274 -164.059 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 6.2 tm-20 -57.28 -38.3 73.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.09 . . . . 0.0 110.335 169.682 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -55.1 -42.45 81.48 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 175.062 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 56.0 ttt-85 71.05 99.08 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 0.759 . . . . 0.0 110.319 161.292 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.5 mt -84.54 154.62 62.37 Favored Pre-proline 0 C--N 1.326 -0.438 0 O-C-N 124.466 1.104 . . . . 0.0 109.31 158.044 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -163.44 0.19 Allowed 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.494 1.786 . . . . 0.0 110.955 -175.251 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 35.3 t -152.66 161.8 42.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 110.04 165.556 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -152.97 88.33 1.32 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.29 175.219 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 26.0 t 56.51 67.32 1.01 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.031 176.62 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 150.02 63.08 0.01 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.49 1.119 . . . . 0.0 111.031 -178.537 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 37.4 ttm180 -83.19 71.31 10.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 0.771 . . . . 0.0 110.351 -168.003 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -145.92 145.38 30.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 110.355 161.07 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.2 m95 -128.06 143.36 51.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 108.05 -174.421 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 76.0 mtt85 -136.98 141.26 42.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 -175.784 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -108.45 161.11 15.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -170.347 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -160.25 151.99 19.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 175.056 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 94.0 m-20 -78.28 150.03 33.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -179.552 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.473 ' O ' ' N ' ' A' ' 77' ' ' TYR . 13.5 mm -118.52 137.37 52.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 168.106 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . 0.434 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 1.3 m-80 67.73 -72.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 175.027 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . 0.473 ' N ' ' O ' ' A' ' 75' ' ' ILE . 22.6 t80 54.23 85.85 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 -178.76 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 60.3 t -107.45 -40.78 5.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 173.69 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 89.2 p -61.77 169.02 2.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.977 176.602 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -70.07 -110.27 0.03 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.46 1.1 . . . . 0.0 110.974 -177.428 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 62.6 m-85 -55.97 177.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 0.755 . . . . 0.0 110.982 -179.533 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 44.2 mmm-85 -53.63 128.81 30.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.423 1.077 . . . . 0.0 110.271 -153.023 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 34.4 p-10 -88.23 164.31 15.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 -171.282 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -83.06 -32.29 26.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -177.422 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -71.95 106.04 4.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 109.333 -175.899 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 38.1 mtp180 -138.14 160.04 40.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.318 -170.838 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.6 tt -125.53 135.76 52.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 169.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 4.8 t -126.11 127.21 70.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.091 . . . . 0.0 109.263 -178.321 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -130.08 143.25 50.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 111.006 -173.485 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 21.5 p -91.67 174.14 7.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 110.016 -175.834 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 28.5 m -70.06 -34.27 72.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 110.01 -178.006 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -93.78 12.65 24.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 38.9 m95 70.78 51.51 0.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 107.998 166.07 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 11.6 mt -95.9 124.39 39.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 156.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 17.9 mt -115.44 132.16 65.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.258 -166.122 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 73.9 m-85 -141.39 151.36 43.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 111.003 173.151 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.13 162.13 19.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.243 176.697 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.5 t -156.01 131.0 9.23 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.393 178.806 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 11.4 p -98.85 -4.88 32.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.336 171.753 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -115.3 30.61 7.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -161.34 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . 0.444 ' O ' ' C ' ' A' ' 102' ' ' TYR . 9.3 t-80 69.16 51.91 0.51 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.451 1.094 . . . . 0.0 109.608 167.451 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.444 ' C ' ' O ' ' A' ' 101' ' ' HIS . 5.2 p90 29.5 59.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.965 -172.43 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.18 -53.21 3.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.143 . . . . 0.0 109.278 162.643 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.0 p -124.07 170.7 10.42 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 110.386 169.555 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.5 m-85 -140.19 163.72 31.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.969 -171.346 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 44.4 m -138.73 134.55 33.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 110.425 171.816 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 23.0 ttm105 -77.49 129.62 35.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.279 -177.571 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.546 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.3 OUTLIER -105.04 -39.02 4.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -175.624 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . 0.54 ' C ' ' O ' ' A' ' 108' ' ' ILE . 18.4 ptt180 . . . . . 0 C--O 1.25 1.081 0 CA-C-O 117.013 -1.47 . . . . 0.0 110.295 166.109 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.5 m -92.45 168.11 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 178.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 11.4 mm -89.81 117.74 33.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -176.207 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 39.9 p-10 -159.08 38.55 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 -163.536 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.4 p -130.46 159.64 36.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.441 174.548 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 72.1 m-85 -62.13 -49.0 77.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.993 -170.837 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -74.91 -29.9 61.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.812 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.55 -54.84 23.72 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.507 1.13 . . . . 0.0 110.996 -174.857 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.0 t -61.01 -43.09 95.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.501 0.766 . . . . 0.0 109.284 176.893 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.96 -33.1 66.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.145 . . . . 0.0 109.287 -176.332 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -74.68 -39.43 62.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -174.601 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.4 m-85 -69.23 -31.82 70.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 111.019 -175.603 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -53.45 -54.95 29.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 170.156 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.8 mm -58.7 -44.21 89.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.325 -178.632 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.5 ttm-85 -76.87 -63.05 1.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 110.311 -161.875 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -90.58 -1.36 57.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.989 -173.251 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 70.0 mmtt 65.71 34.88 7.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 109.246 179.444 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 13.1 ptt-85 -171.2 170.95 5.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.1 . . . . 0.0 110.265 170.1 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 63.7 mt -56.33 165.72 1.43 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.311 166.154 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 164.44 33.34 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.539 1.81 . . . . 0.0 110.964 166.216 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.4 t70 -90.42 2.69 55.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -166.923 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 34.9 p-10 -80.75 -8.21 59.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 -179.455 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 19.1 m-85 -104.92 125.22 50.7 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 111.001 173.458 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.2 pt -103.01 173.62 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.323 168.348 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 p -88.2 166.99 13.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 110.41 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 57.1 mttm -56.62 -42.51 78.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.335 176.812 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.1 m -59.49 -36.98 77.09 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 110.026 -174.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 16.1 mm100 -75.06 -45.24 42.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.103 . . . . 0.0 110.276 -174.115 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -52.53 -45.53 66.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.331 172.938 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.73 -39.93 94.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.019 -174.461 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.5 -37.38 83.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.122 . . . . 0.0 109.308 178.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 45.2 mt -73.08 -18.9 61.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 -178.844 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.91 12.76 9.83 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.563 1.165 . . . . 0.0 111.006 167.061 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 23.4 t90 -59.89 143.56 51.1 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.017 -1.105 . . . . 0.0 108.017 168.359 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 25.4 t -126.75 140.41 49.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 170.751 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -84.95 59.27 5.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -178.075 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 30.2 t -171.75 -53.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 0.0 110.047 -177.046 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.4 mttp -129.36 150.01 50.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.358 179.334 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 75.01 111.17 0.09 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 -177.367 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.2 p-10 -69.48 165.83 20.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 0.751 . . . . 0.0 109.281 -177.44 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.4 tp -68.67 -59.02 3.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 0.0 109.316 -167.114 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.37 -29.04 32.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.106 . . . . 0.0 109.25 -168.604 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 16.6 tp10 -57.7 -50.03 74.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.322 -177.805 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 60.9 t -94.65 -31.58 4.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.257 -167.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.3 86.25 57.05 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 174.285 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 148.54 35.54 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.521 1.8 . . . . 0.0 110.999 -175.733 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.4 -0.52 63.9 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 111.006 178.061 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.4 mptt -126.97 120.91 30.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 0.739 . . . . 0.0 109.299 -162.714 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -100.86 -176.66 3.24 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.015 172.544 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 31.5 mm -86.52 150.39 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.31 166.296 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.89 160.47 25.58 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 165.028 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 84.11 8.86 83.24 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 176.137 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -96.05 152.86 18.14 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 0.786 . . . . 0.0 109.333 178.862 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 47.2 t -80.35 137.71 21.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 109.27 -171.262 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -120.36 135.85 54.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.51 1.131 . . . . 0.0 111.014 -179.066 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 59.0 p -79.72 143.67 34.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.994 -169.691 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . 0.404 ' O ' ' C ' ' A' ' 58' ' ' ARG . 7.9 t30 -157.96 -67.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.273 174.572 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.404 ' C ' ' O ' ' A' ' 57' ' ' ASN . 47.9 mmt-85 39.51 75.76 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.29 178.086 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 28.5 mm-40 54.42 80.08 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.319 -175.004 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -139.62 -95.72 0.31 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 175.669 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 39.3 mmt-85 -89.23 -36.77 15.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 0.794 . . . . 0.0 110.268 174.065 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.5 mt -105.58 157.66 34.03 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.276 174.845 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 167.96 25.87 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.491 1.785 . . . . 0.0 110.988 -178.432 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 36.3 t -151.97 100.8 2.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.009 169.167 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -72.39 -62.04 1.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 -165.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 40.3 t -164.74 92.43 0.6 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.979 -173.498 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 80.04 11.13 84.79 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.528 1.143 . . . . 0.0 110.972 -179.076 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.7 ttm180 -78.96 107.62 11.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 0.762 . . . . 0.0 110.288 -178.067 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 19.5 m -106.19 159.35 16.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.415 -179.741 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 52.9 m95 -126.77 136.98 53.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 107.964 -169.399 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 31.3 mtt180 -121.86 147.65 45.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 110.305 171.036 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -106.55 162.33 13.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -178.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.27 147.54 20.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.295 174.847 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 27.2 m-20 -78.01 142.77 38.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -168.15 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 20.9 mm -121.69 141.45 42.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 173.363 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 61.32 107.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.257 176.326 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 82.5 t80 -166.41 103.57 0.62 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 110.988 -171.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 88.4 t -107.32 -50.62 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 171.072 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 78.0 p -160.8 153.61 21.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.017 175.053 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 135.77 -172.64 22.18 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.493 1.12 . . . . 0.0 111.037 173.535 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 97.4 m-85 -79.65 -178.39 6.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 0.741 . . . . 0.0 110.957 -179.259 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -52.34 130.67 31.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.105 . . . . 0.0 110.28 -179.802 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 3.6 p30 -99.07 153.36 18.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 -166.017 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -90.22 -26.81 19.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -178.229 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -78.78 112.46 15.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 -172.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.3 mtt180 -141.61 158.93 43.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 110.327 -170.395 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.1 tt -123.53 133.26 54.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 173.227 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.1 t -119.93 133.76 65.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 -174.382 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.8 p90 -130.05 142.81 50.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.993 179.374 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 88.3 p -89.56 174.9 7.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.975 -169.78 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 15.5 m -59.23 -51.93 67.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.02 176.784 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 29.6 p30 -91.34 13.37 17.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 -176.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 69.3 t-105 71.95 72.31 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 107.994 156.423 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.4 mt -119.4 143.74 47.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.335 151.172 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.4 mt -108.7 135.15 48.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 -167.464 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -139.52 158.65 43.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 111.047 168.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.07 163.01 18.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 176.861 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 10.0 t -155.54 136.3 13.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.403 171.197 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 21.6 p -108.93 -3.65 17.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.364 176.738 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -115.2 9.3 15.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 -165.326 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 75.1 t60 56.82 78.68 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.58 178.456 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 48.8 t80 55.68 41.64 30.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.459 1.099 . . . . 0.0 110.971 165.428 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.2 -54.0 2.99 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.302 161.4 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 27.9 p -137.93 171.45 14.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.401 175.751 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.8 m-85 -140.04 163.01 33.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 175.752 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 96.9 m -137.61 136.57 37.64 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.552 1.158 . . . . 0.0 110.401 169.83 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 10.8 ttp180 -78.35 124.02 27.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.329 175.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -105.85 -22.95 4.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -171.786 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 27.1 ttm180 . . . . . 0 C--O 1.25 1.128 0 CA-C-O 116.954 -1.498 . . . . 0.0 110.312 176.261 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 22.0 t 54.3 74.58 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.24 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 47.0 mt -89.52 132.36 34.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -178.749 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 3.5 p30 -159.3 33.57 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.311 -168.421 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 59.3 p -120.38 166.5 13.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.418 -173.025 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 78.3 m-85 -61.74 -50.59 71.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 111.056 -177.556 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -70.73 -35.6 72.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.12 . . . . 0.0 109.294 -177.461 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -71.54 -48.73 28.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.541 1.151 . . . . 0.0 110.982 -170.72 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 70.5 t -64.86 -39.25 85.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.487 0.757 . . . . 0.0 109.314 176.308 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.28 -35.18 73.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 109.31 179.51 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -45.24 86.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 109.319 -176.828 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 6.5 m-85 -57.96 -42.94 86.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 111.0 178.479 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.75 -57.15 13.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 178.189 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 7.1 mm -54.7 -46.23 73.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -175.814 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.6 ttm180 -75.02 -63.52 1.25 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.282 -166.153 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 95.2 m-85 -89.82 -4.21 57.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -170.308 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.5 tttp 73.35 29.44 1.65 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 174.056 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 17.1 ptt180 -172.22 171.49 4.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.283 175.716 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 39.6 mt -60.91 167.03 3.91 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.334 173.291 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 165.9 30.34 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.485 1.781 . . . . 0.0 110.99 161.203 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.9 t70 -90.14 4.02 51.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -166.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 25.5 p-10 -74.12 -17.82 60.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 109.285 177.63 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 57.2 m-85 -94.93 121.27 36.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 111.004 178.678 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 28.0 pt -104.37 167.59 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 161.47 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -84.68 164.23 18.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 110.387 -176.702 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 49.3 mttp -52.63 -43.57 65.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 176.365 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.7 m -59.88 -39.5 85.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 -173.786 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 48.1 mm-40 -73.88 -43.13 59.47 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 110.299 -174.638 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -56.51 -44.9 81.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 175.148 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.4 -40.29 93.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 110.012 -173.845 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.72 -38.71 78.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.489 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 37.3 mt -75.0 -17.78 60.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -176.098 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.43 29.82 2.61 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 170.232 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.6 t90 -84.98 132.32 34.36 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 174.852 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 21.5 t -104.45 -27.05 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 -162.055 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 66.1 29.78 9.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.274 176.372 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 28.0 t -166.81 -56.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.957 179.887 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 62.9 tttm -129.98 74.31 1.58 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 177.791 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 155.19 102.78 0.2 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.511 1.132 . . . . 0.0 110.991 -175.812 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.0 p-10 -72.62 166.05 23.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 0.778 . . . . 0.0 109.334 -172.87 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.9 tp -73.55 -57.52 3.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.329 -166.607 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.97 -28.28 36.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 109.267 -167.642 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.0 tt0 -53.83 -48.72 69.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.323 -177.428 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -109.57 -26.11 3.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 -164.78 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.77 86.52 52.25 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 171.576 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 147.48 33.98 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.471 1.774 . . . . 0.0 110.973 -175.554 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 69.24 15.09 69.64 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.501 1.125 . . . . 0.0 111.018 175.469 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.4 mptp? -125.03 153.08 43.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 0.748 . . . . 0.0 109.326 -168.006 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 24.3 m -134.07 172.84 12.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 173.486 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 38.1 mm -88.17 132.84 32.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 174.487 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -174.19 164.39 35.57 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.518 1.136 . . . . 0.0 111.008 168.147 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 88.66 10.82 66.85 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 173.714 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -89.92 162.58 15.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 0.777 . . . . 0.0 109.299 175.238 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 99.3 t -80.58 142.56 13.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 178.463 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -112.03 156.24 22.5 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 110.964 177.655 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 38.5 t -72.75 92.34 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.989 -172.734 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 23.9 t-20 -77.89 -12.53 59.99 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.274 169.277 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -59.93 -30.79 69.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.296 177.313 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 16.2 mm-40 -53.05 -37.72 61.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.107 . . . . 0.0 110.313 174.038 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 85.21 40.15 8.1 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 177.701 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 28.8 mmt180 -88.7 -44.87 10.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 0.722 . . . . 0.0 110.318 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt -110.28 153.81 43.19 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.351 179.393 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 148.0 34.95 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.525 1.802 . . . . 0.0 110.993 -174.789 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 61.0 p -151.36 63.69 0.89 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 110.042 -177.2 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -67.85 146.25 53.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -177.832 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 1.4 m 78.07 -61.44 0.39 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 110.044 178.005 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 158.89 51.69 0.01 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.513 1.133 . . . . 0.0 110.972 -179.511 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 48.2 ttp180 -88.66 137.89 31.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 0.767 . . . . 0.0 110.316 -172.428 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.3 m -94.99 156.26 16.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 -174.856 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.9 m95 -132.87 142.44 48.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.463 1.102 . . . . 0.0 108.067 -178.608 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 91.0 mtt-85 -132.7 149.11 52.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 -179.207 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -114.73 165.64 12.59 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.462 1.101 . . . . 0.0 110.3 -174.535 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -160.01 150.5 18.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 174.194 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 19.3 m-20 -68.51 146.78 52.81 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -175.562 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 22.4 mm -123.41 138.14 54.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.328 166.67 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 57.8 97.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.243 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -142.33 86.93 1.99 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 0.0 111.005 -178.034 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 90.0 t -107.78 -56.67 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 177.163 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 3.1 m -166.73 139.55 3.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.145 . . . . 0.0 110.033 176.849 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 147.27 -144.56 12.69 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.471 1.107 . . . . 0.0 111.011 179.1 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 61.7 m-85 -80.93 -179.2 7.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 0.768 . . . . 0.0 111.059 -179.064 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 17.1 mmm180 -59.7 163.7 4.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 110.332 174.913 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 14.1 p-10 -61.78 105.38 0.55 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 -174.442 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -82.43 -42.41 18.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 168.404 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -87.24 130.46 34.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.293 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.1 mtt85 -135.42 152.72 51.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.085 . . . . 0.0 110.345 -174.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 8.4 tp -111.49 124.69 52.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.342 162.526 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 13.0 t -124.39 117.53 50.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -171.288 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 42.0 p90 -130.2 154.38 47.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.987 -168.079 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 41.6 p -90.0 -179.5 5.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.979 -171.518 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 66.0 m -70.05 -37.37 75.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.96 -179.433 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -97.42 13.83 28.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.568 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 34.1 m95 74.07 49.01 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 107.964 160.793 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.2 mt -93.58 122.55 36.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 158.587 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 19.7 mt -111.91 133.3 58.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -159.676 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 62.4 m-85 -140.82 152.72 45.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 177.4 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 17.5 ptmt -116.27 158.85 22.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -177.833 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.5 t -152.09 147.65 26.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.4 170.871 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 8.8 p -122.35 3.07 9.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.577 1.173 . . . . 0.0 110.416 166.505 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -115.5 33.82 5.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -162.389 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . 0.452 ' O ' ' C ' ' A' ' 102' ' ' TYR . 17.4 t-80 65.2 50.43 1.8 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.572 174.486 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.452 ' C ' ' O ' ' A' ' 101' ' ' HIS . 8.4 p90 29.08 57.81 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.968 -172.315 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -96.18 -47.21 6.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 167.813 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 13.6 p -129.69 167.83 17.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.409 170.713 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.6 m-85 -140.28 162.44 35.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 111.007 -176.625 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 48.4 m -141.43 139.28 33.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 0.0 110.403 169.69 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 17.9 ttm180 -69.16 137.01 52.98 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 110.357 179.807 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.562 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -96.13 -41.68 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.1 . . . . 0.0 109.3 -179.678 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 15.8 ptm180 . . . . . 0 C--O 1.25 1.092 0 CA-C-O 116.992 -1.48 . . . . 0.0 110.32 175.293 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.0 m -137.4 60.98 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.57 1.169 . . . . 0.0 109.288 176.845 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 4.8 mt -125.28 129.96 73.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.255 -179.912 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 24.4 p-10 -159.26 38.88 0.21 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 -166.264 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 53.8 p -133.2 154.76 50.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 110.4 174.386 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 80.3 m-85 -62.29 -48.4 80.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 111.0 -173.605 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -69.33 -37.94 77.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.903 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.98 -54.79 19.54 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.502 1.126 . . . . 0.0 111.033 -171.189 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.9 t -63.86 -40.8 90.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 0.757 . . . . 0.0 109.356 -179.24 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.78 -41.42 77.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.706 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.58 -38.66 87.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.311 -177.369 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 31.0 t80 -70.08 -34.14 72.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 0.0 111.013 -175.928 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.64 -56.46 21.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 171.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.1 mm -54.74 -41.11 54.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 109.342 -177.428 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 20.6 ttt85 -68.74 -66.12 0.61 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.295 -172.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 5.8 m-30 -91.83 -4.91 54.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 -168.153 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 61.06 37.79 17.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 -178.025 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.9 ptp180 -168.69 173.32 7.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.28 169.146 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.0 mt -69.77 165.81 38.09 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 172.883 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 165.82 30.57 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 111.046 162.582 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.8 t70 -90.21 4.42 50.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 109.343 -167.314 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 28.2 p-10 -75.04 -17.09 60.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 178.012 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 53.9 m-85 -95.27 116.3 28.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.978 179.353 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 15.7 pt -92.61 168.96 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 165.209 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -89.27 167.91 12.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.415 178.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.1 mtpm? -54.67 -41.2 69.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 175.542 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 39.6 m -59.44 -39.96 85.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.028 -171.881 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 54.4 mm-40 -74.01 -42.43 60.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -174.517 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.19 -44.61 83.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 175.257 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.06 -41.04 91.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.095 . . . . 0.0 109.989 -173.852 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.95 -38.88 76.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 109.337 -178.783 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.6 mt -73.43 -24.56 60.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -177.04 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.75 36.94 1.21 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.509 1.131 . . . . 0.0 110.987 174.022 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 20.4 t90 -85.17 134.06 34.18 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 172.552 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 17.3 t -104.31 -21.75 5.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -161.338 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 62.69 33.74 15.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 177.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 26.5 t -164.85 -64.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.987 177.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 60.4 mtpt -94.0 -70.02 0.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 109.319 -173.454 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -71.7 120.75 8.31 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.468 1.105 . . . . 0.0 111.015 179.105 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -73.38 169.28 17.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.327 -179.432 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.8 tp -72.3 -61.25 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 -166.043 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.15 -22.06 49.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.273 -165.778 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.0 tt0 -55.71 -57.03 13.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.294 176.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 3.0 p -99.05 -27.6 3.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 109.296 -164.568 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.11 85.96 58.37 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 173.038 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 137.12 21.37 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.464 1.771 . . . . 0.0 111.031 -177.689 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 82.41 26.83 45.86 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.426 1.078 . . . . 0.0 111.029 164.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.52 163.78 38.9 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.538 0.787 . . . . 0.0 109.33 171.551 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.9 m -131.0 -178.88 5.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 0.0 109.963 178.259 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 28.7 mm -87.04 133.17 30.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 175.926 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -173.51 162.19 33.12 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.535 1.147 . . . . 0.0 110.99 168.639 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.02 9.06 68.2 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.478 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -97.02 152.93 18.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 0.746 . . . . 0.0 109.288 -179.165 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.6 t -80.6 149.96 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -165.713 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 12.1 t80 -112.37 151.04 30.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 111.03 -173.237 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 29.0 t -81.9 76.79 8.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 110.009 -173.459 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 23.1 t-20 -88.19 77.3 8.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 170.564 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 5.8 ptm180 -169.42 53.11 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.13 . . . . 0.0 110.278 -177.258 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -154.13 -57.44 0.11 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 110.326 -171.422 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 147.16 64.6 0.01 OUTLIER Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -179.55 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 95.3 mtt180 -135.03 -75.98 0.45 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 0.794 . . . . 0.0 110.339 -164.359 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 2.9 mt -109.98 155.12 42.19 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 179.213 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -171.67 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.454 1.765 . . . . 0.0 111.014 -175.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 25.4 m 57.33 67.16 1.01 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.977 177.2 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -113.16 56.76 0.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 176.005 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.5 t -151.27 51.58 0.84 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.966 -174.25 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 110.49 -15.96 29.43 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.453 1.096 . . . . 0.0 110.992 169.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 25.5 ttp180 -95.99 138.43 33.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 0.773 . . . . 0.0 110.323 179.03 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.4 m -94.75 161.49 14.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.415 -160.912 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 81.7 m95 -131.19 142.77 50.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 107.975 173.149 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 67.1 mtt85 -140.14 144.3 36.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.273 177.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 9.7 pt-20 -107.84 163.11 13.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 110.296 -177.314 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.63 151.1 23.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.264 175.579 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 69.9 m-20 -72.09 144.79 48.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.127 . . . . 0.0 109.313 -177.154 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.2 mm -124.06 142.64 40.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 166.164 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 80.4 m-20 57.75 98.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.291 176.114 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 2.0 p90 -135.59 84.98 2.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.541 1.15 . . . . 0.0 111.016 178.337 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 62.3 t -107.54 -47.41 8.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 173.669 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 72.2 p -73.31 152.45 40.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 110.018 169.212 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -77.62 -115.61 0.17 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.532 1.145 . . . . 0.0 110.995 179.108 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 95.1 m-85 52.05 -175.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 0.768 . . . . 0.0 111.001 179.542 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 11.6 mmm180 -67.52 150.25 49.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.271 174.625 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 21.8 p-10 -73.36 147.21 44.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.28 172.526 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -143.04 -61.49 0.42 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.339 -176.509 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -67.79 119.65 12.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 177.672 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 10.8 mtm180 -145.93 160.55 41.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.278 -163.919 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.8 tt -132.3 133.3 43.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 177.595 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.5 t -119.84 127.62 75.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -171.63 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 51.8 p90 -130.2 149.54 51.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.957 -175.687 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 68.5 p -92.24 177.02 6.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.973 -178.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 33.4 m -60.1 -43.2 95.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.991 -178.84 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.9 p-10 -94.29 14.24 20.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 0.0 109.317 -176.771 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 10.6 m95 70.75 52.19 0.31 Allowed 'General case' 0 C--N 1.324 -0.509 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 165.659 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -93.72 120.86 34.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.507 1.13 . . . . 0.0 109.255 157.882 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 12.8 mt -119.92 131.15 73.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 -156.354 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 75.3 m-85 -138.75 148.69 44.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 111.016 173.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 18.4 ptpt -106.47 160.24 15.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.876 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.1 t -154.96 129.28 9.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 110.347 171.183 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 33.4 p -101.9 -3.47 27.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.418 170.692 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -115.16 10.77 16.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.313 -160.652 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 26.9 t-80 62.4 63.72 1.01 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.5 1.125 . . . . 0.0 109.589 172.812 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 56.01 44.48 25.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 170.653 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.13 -52.6 3.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 163.843 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.8 p -131.91 173.8 10.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 0.0 110.384 173.76 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -140.04 159.53 41.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 111.006 178.333 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 56.5 m -137.34 130.72 31.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.38 173.575 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 62.7 ttt180 -77.73 131.57 37.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.267 -175.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 108' ' ' ILE . . . . . 0.553 ' CD1' ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -111.73 -37.21 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -178.5 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.4 tmt_? . . . . . 0 C--O 1.25 1.091 0 CA-C-O 116.988 -1.482 . . . . 0.0 110.297 159.592 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 10.3 mm . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 33.1 p-10 -159.17 43.08 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -169.148 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.1 p -118.77 165.71 13.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.427 171.18 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 53.8 m-85 -60.73 -49.27 78.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 111.024 -177.814 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -71.14 -37.86 72.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.761 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.08 -48.36 47.71 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.507 1.129 . . . . 0.0 110.963 -168.926 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 73.9 t -69.85 -40.4 78.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 0.776 . . . . 0.0 109.303 -178.667 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.56 -37.43 78.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.515 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.08 -49.1 75.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.435 1.084 . . . . 0.0 109.291 179.636 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -59.02 -41.12 86.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 110.989 -176.607 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.4 mt -57.07 -58.78 6.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 176.393 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.6 mm -54.42 -43.53 63.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 -175.036 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.92 -62.97 1.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.282 -167.081 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 41.1 m-85 -90.6 -11.61 39.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -169.597 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 28.3 ttmt 67.39 39.6 2.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 -177.468 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 19.3 ptt85 -163.79 169.46 18.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 169.785 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.6 mt -65.74 169.31 6.73 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 168.033 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 163.74 34.73 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.491 1.785 . . . . 0.0 110.994 161.199 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -90.5 2.06 56.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -166.616 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 33.8 p-10 -83.42 -14.25 53.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.172 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 8.3 m-30 -94.88 107.06 19.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 176.367 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 22.8 pt -90.64 172.18 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 169.447 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.4 p -91.45 170.14 10.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.402 -179.898 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 66.3 mttm -57.0 -43.68 82.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 177.61 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.9 m -59.5 -36.08 75.37 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.502 1.126 . . . . 0.0 109.95 -173.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 44.3 mm-40 -75.0 -45.4 42.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.337 -174.651 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.406 ' HB1' HD11 ' A' ' 41' ' ' LEU . . . -53.65 -45.23 70.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.297 173.768 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.3 -39.64 95.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.987 -175.341 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.51 -36.98 85.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 178.467 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 40.1 mt -75.04 -12.08 60.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.157 . . . . 0.0 109.315 -179.059 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.87 4.52 21.12 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.112 . . . . 0.0 110.982 164.823 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' TRP . . . . . 0.401 ' CD1' HD12 ' A' ' 41' ' ' LEU . 24.4 t90 -60.03 142.99 53.02 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.04 -1.096 . . . . 0.0 108.04 177.6 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 40.4 t -130.45 135.1 61.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 169.853 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -69.95 -37.94 75.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 109.286 -170.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 23.5 m -61.15 -35.03 76.0 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 109.985 177.913 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.7 ttpt -78.01 -167.36 0.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.123 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -79.88 -148.23 4.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.522 1.139 . . . . 0.0 111.039 -164.032 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.2 p-10 -76.66 166.27 23.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 0.782 . . . . 0.0 109.327 -165.062 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' LEU . . . . . 0.406 HD11 ' HB1' ' A' ' 29' ' ' ALA . 14.7 tp -67.96 -56.44 9.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.332 -172.928 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.89 -29.24 19.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 109.284 -165.138 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -53.38 -49.7 66.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.276 -177.646 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 60.9 t -96.07 -38.67 8.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -171.927 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -128.44 86.37 57.95 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 178.888 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 151.29 39.56 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.501 1.79 . . . . 0.0 111.023 -176.181 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 83.71 10.33 81.56 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.551 1.157 . . . . 0.0 111.009 174.347 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.1 mptm? -128.97 148.41 50.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 0.776 . . . . 0.0 109.327 -169.525 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 4.2 m -125.94 174.63 8.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.957 159.483 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.1 mm -84.42 135.89 23.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.332 169.54 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -172.96 163.32 35.03 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.516 1.135 . . . . 0.0 111.04 162.64 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.31 9.35 67.25 Favored Glycine 0 CA--C 1.531 1.039 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -177.585 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -96.25 157.06 16.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 109.287 178.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 94.1 t -80.56 144.24 10.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.255 -161.191 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 56.7 t80 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 111.017 177.512 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.9 mt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.138 0 O-C-N 124.538 1.809 . . . . 0.0 110.988 -174.658 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 16.3 ttm-85 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 15.3 m -103.82 157.55 17.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.393 -176.466 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 72.3 m95 -137.34 145.63 43.58 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 108.002 -166.238 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 87.9 mtt-85 -135.1 148.65 49.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 171.697 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -112.87 165.03 12.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 110.272 -175.651 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.89 151.17 23.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 175.307 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 50.8 m-20 -73.99 151.77 40.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 109.326 -174.838 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.4 mm -124.82 128.87 73.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 165.192 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 4.0 m120 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 177.92 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -59.34 122.77 14.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 160.91 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -150.2 163.54 37.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 110.327 -162.907 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 tt -140.31 132.1 27.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 109.324 178.477 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 4.3 t -124.58 131.26 72.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 -174.429 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 47.6 p90 -130.29 149.82 51.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 111.044 -179.173 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 89.3 p -89.94 171.77 9.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.024 -175.706 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 50.8 m -58.29 -41.62 84.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 110.021 177.54 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 4.0 p30 -94.06 13.0 24.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 -175.556 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 33.1 m95 71.32 57.1 0.19 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 108.011 161.937 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.6 mt -108.85 123.06 48.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 158.78 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 57.3 mt -110.7 134.65 52.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.264 -160.43 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 72.7 m-85 -136.26 141.29 43.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.965 174.928 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.65 164.58 12.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.297 -178.615 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.4 t -154.16 150.78 28.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.425 172.687 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 13.1 p -116.06 -3.53 12.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.375 169.668 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -115.62 11.16 15.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.335 -163.413 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 44.9 t60 56.75 71.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.611 178.771 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.9 m-30 56.36 43.85 25.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.162 . . . . 0.0 111.026 166.117 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.28 -55.67 2.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 161.159 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 18.3 p -133.35 141.65 48.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 110.393 176.784 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 58.8 m-85 -111.29 162.0 15.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 53.4 m -140.73 132.0 26.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 0.0 110.417 168.817 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 33.8 ptt180 -70.25 141.07 52.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.327 -177.8 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.79 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.3 OUTLIER -119.74 -38.77 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 175.008 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 109' ' ' ARG . . . . . 0.546 ' C ' ' O ' ' A' ' 108' ' ' ILE . 9.3 ptm85 . . . . . 0 C--O 1.25 1.114 0 CA-C-O 116.997 -1.478 . . . . 0.0 110.27 163.826 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.6 mm . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 33.8 p-10 -159.2 39.83 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 -174.853 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 54.0 p -113.85 167.1 10.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 110.419 176.881 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 59.0 m-85 -63.36 -46.5 86.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 110.98 -179.32 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -73.18 -36.93 66.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 109.32 -178.315 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -70.32 -52.12 18.86 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.508 1.13 . . . . 0.0 110.983 -171.778 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.1 t -64.38 -40.24 88.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 0.736 . . . . 0.0 109.303 -178.695 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.75 -42.43 64.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.098 . . . . 0.0 109.33 -179.543 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.26 -48.12 71.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 109.245 -178.057 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -62.31 -31.71 72.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 111.006 -170.181 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.6 mt -55.61 -56.63 18.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 177.373 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -64.35 -37.71 80.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 -177.469 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 -70.79 -62.19 1.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.343 -167.411 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 96.0 m-85 -94.31 -2.7 51.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.982 -174.282 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.5 tppt? 69.59 31.83 3.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.339 177.073 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.7 ptt180 -172.55 177.43 2.98 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.3 172.187 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 55.2 mt -61.39 167.79 3.76 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 171.633 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 164.29 33.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.493 1.786 . . . . 0.0 111.005 162.637 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -90.45 4.47 50.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -166.816 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 29.0 p-10 -77.79 -15.46 59.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 177.937 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -98.15 123.05 42.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 111.006 176.118 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.0 pt -104.19 168.15 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.297 165.165 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 p -85.81 167.67 14.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.39 -178.575 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 59.8 mtpt -54.67 -45.2 73.84 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 176.527 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.1 m -58.46 -36.8 74.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.993 -172.883 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 32.9 mm-40 -72.61 -46.75 52.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.333 -175.012 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -59.26 -41.65 89.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 177.672 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.51 -39.58 81.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.137 . . . . 0.0 110.011 -172.829 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.38 -38.16 73.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 109.34 177.51 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 42.0 mt -74.72 -19.81 60.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -177.697 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.88 15.22 8.06 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 167.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 28.0 t90 -63.37 143.9 57.42 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 169.202 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 11.2 t -130.31 141.9 45.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.274 168.86 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -83.49 60.21 5.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.251 -179.337 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 26.8 t -175.47 -49.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.023 -172.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 17.7 ptpt -139.35 150.15 45.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.154 . . . . 0.0 109.289 -179.102 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 69.26 98.83 0.04 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 -173.008 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.2 p-10 -63.82 164.47 10.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 0.764 . . . . 0.0 109.317 -175.011 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 20.7 tp -65.49 -60.08 3.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -166.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.57 -30.4 20.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 -168.939 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.4 tt0 -58.5 -48.27 81.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.092 . . . . 0.0 110.288 -176.873 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 95.0 t -93.43 -35.58 6.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 109.337 -169.422 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -134.08 86.59 36.68 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.683 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 154.99 43.06 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.507 1.793 . . . . 0.0 110.987 -173.755 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 78.35 1.12 80.56 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.475 1.109 . . . . 0.0 110.985 174.563 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.3 mptt -128.22 141.69 51.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 0.756 . . . . 0.0 109.309 -161.367 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -123.12 176.61 5.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 109.962 169.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 37.9 mm -89.1 133.79 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 176.459 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -171.6 164.16 36.91 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.094 . . . . 0.0 111.056 171.765 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.54 7.98 78.06 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 179.864 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -95.43 151.64 19.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 0.748 . . . . 0.0 109.329 179.907 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 47.0 t -80.51 139.76 17.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -168.793 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 111.019 176.336 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 7.5 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.178 0 O-C-N 124.475 1.776 . . . . 0.0 110.959 -176.72 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 10.5 tpp85 . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.4 m -94.88 154.9 17.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.373 -178.138 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.5 m95 -126.55 144.5 50.86 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.996 -1.113 . . . . 0.0 107.996 -179.904 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 78.4 mtp180 -133.62 146.95 51.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.3 179.511 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -117.57 166.93 11.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.56 1.163 . . . . 0.0 110.305 -174.395 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.03 150.74 22.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.313 175.09 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 89.8 m-20 -76.43 141.54 41.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -176.226 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 23.6 mm -120.52 132.73 69.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 176.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 87.3 m-20 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.31 172.964 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -71.94 105.97 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -172.21 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 7.7 mtp180 -141.66 159.18 42.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 110.269 -168.226 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 2.9 tt -124.77 130.53 52.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 178.111 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.5 t -126.29 123.18 63.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.284 -167.231 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 49.9 p90 -130.22 151.19 51.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -171.385 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 89.4 p -89.85 173.0 8.49 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 1.104 . . . . 0.0 110.004 -173.577 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 67.1 m -65.61 -36.32 83.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.01 -176.72 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 17.3 p-10 -95.74 16.53 17.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -177.64 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 25.7 m95 68.15 67.29 0.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 108.024 167.563 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 6.4 mt -118.52 122.84 43.64 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.449 1.093 . . . . 0.0 109.325 155.844 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 38.4 mt -101.77 138.69 25.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.463 1.102 . . . . 0.0 109.309 -165.175 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.0 m-85 -136.97 150.79 48.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.987 166.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.87 162.67 13.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.302 178.711 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 t -158.03 130.33 7.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.365 172.459 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 14.4 p -101.48 -10.88 19.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.368 174.467 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 21.6 p30 -115.24 40.82 2.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -161.044 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 101' ' ' HIS . . . . . 0.457 ' O ' ' C ' ' A' ' 102' ' ' TYR . 48.8 t60 65.14 53.12 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.56 169.153 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.457 ' C ' ' O ' ' A' ' 101' ' ' HIS . 7.6 p90 28.65 61.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 111.002 -170.814 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -96.43 -52.17 4.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.278 167.917 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 26.6 p -133.4 170.13 15.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.373 171.229 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 70.6 m-85 -140.12 159.29 42.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 111.024 -166.699 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 93.7 m -138.43 132.47 31.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.391 171.213 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 48.4 ttt180 -74.2 131.64 41.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 179.698 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.816 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.3 OUTLIER -106.64 -41.93 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 -176.488 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.0 ttp85 . . . . . 0 C--O 1.25 1.115 0 CA-C-O 117.004 -1.474 . . . . 0.0 110.287 174.759 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 56.6 mt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 48.1 p-10 -159.43 39.66 0.2 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 -177.946 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 38.2 p -115.17 171.86 7.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 110.375 -173.148 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 74.1 m-85 -63.78 -51.2 65.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 111.026 -178.581 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -72.27 -32.63 66.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -174.785 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.72 -50.34 9.36 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 -173.248 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 55.3 t -59.56 -41.26 84.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.438 0.728 . . . . 0.0 109.304 175.724 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.77 -39.07 70.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 -177.078 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -63.96 -49.86 70.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -178.108 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 7.6 m-85 -60.85 -33.39 72.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 111.008 -170.23 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -57.22 -56.73 18.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.132 . . . . 0.0 109.283 178.097 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -60.85 -35.22 63.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -178.778 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.5 ttm180 -65.66 -66.58 0.53 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 110.297 -172.112 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 33.9 m-85 -103.29 -1.26 29.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 111.012 -168.499 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 30.6 ttpt 68.41 34.21 3.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 178.506 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.6 ptp180 -165.76 170.98 13.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 110.28 172.22 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 62.5 mt -61.79 163.65 12.04 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 109.298 172.838 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 170.76 19.69 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.519 1.8 . . . . 0.0 111.028 167.25 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 30.4 t70 -85.85 2.63 45.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -169.281 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 48.3 p-10 -80.42 -4.07 52.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 -178.433 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.4 m-85 -120.38 120.04 34.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 111.015 178.594 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 8.5 pt -99.24 166.51 2.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 163.669 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -85.56 168.27 14.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.382 -178.331 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.2 mtpm? -55.87 -41.56 74.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 179.162 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 73.5 m -60.39 -39.05 85.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.451 1.094 . . . . 0.0 109.951 -170.713 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 41.7 mm-40 -70.95 -45.72 63.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -176.324 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.02 -40.95 95.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.619 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -69.17 -39.97 78.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.989 -173.228 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.16 -38.52 73.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 177.254 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 46.0 mt -75.03 -21.61 58.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.3 -177.16 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.63 16.78 7.34 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 168.687 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.5 t90 -62.61 133.23 54.59 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 168.905 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.655 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 14.5 t -104.88 -35.28 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 -166.373 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ALA . . . . . 0.655 ' HB3' ' O ' ' A' ' 35' ' ' VAL . . . 80.81 -57.24 0.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 179.241 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 36.1 m -66.18 -49.55 66.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.004 179.625 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -150.16 95.95 2.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 -172.91 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 132.15 94.35 0.6 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.966 -163.636 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -74.68 169.45 17.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 0.77 . . . . 0.0 109.291 -174.408 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.1 tp -73.25 -60.78 2.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.279 -164.611 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -57.03 -23.85 49.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -165.803 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -59.39 -50.03 75.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 178.913 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 99.2 t -93.64 -43.42 13.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 -169.419 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -135.02 86.81 31.05 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 -173.417 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 163.75 34.7 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.507 1.793 . . . . 0.0 111.013 -178.727 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 94.78 -4.93 69.12 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.482 1.114 . . . . 0.0 110.975 162.217 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -144.03 159.89 41.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 0.795 . . . . 0.0 109.288 -176.804 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.3 m -107.08 -172.05 2.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 110.038 160.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 40.8 mm -88.9 145.1 7.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.15 . . . . 0.0 109.286 170.575 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 178.99 166.88 35.69 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.48 1.112 . . . . 0.0 110.984 166.51 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 90.42 11.53 62.43 Favored Glycine 0 CA--C 1.53 0.994 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -99.99 156.71 17.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.842 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 85.7 t -80.73 143.9 11.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 -160.475 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 55' ' ' PHE . . . . . 0.4 ' CE2' HD12 ' A' ' 62' ' ' LEU . 67.6 t80 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 111.002 -177.045 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 62' ' ' LEU . . . . . 0.4 HD12 ' CE2' ' A' ' 55' ' ' PHE . 1.4 mt . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.185 0 O-C-N 124.487 1.783 . . . . 0.0 110.964 -175.5 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 55.2 ttp180 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.8 m -94.81 156.4 16.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.43 -174.092 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 54.1 m95 -126.48 153.96 44.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 107.995 179.031 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 38.6 mtt180 -139.1 150.03 45.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 110.301 169.932 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -107.81 164.95 11.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.334 -177.031 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.3 151.46 21.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.263 175.021 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 74.4 m-20 -79.29 139.31 37.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.292 -177.643 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 47.1 mm -113.64 124.89 70.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 169.017 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.271 -172.245 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -68.81 103.8 1.87 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 177.767 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 97.2 mtt180 -142.17 161.45 37.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 110.317 -170.824 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 5.3 tt -129.56 128.84 43.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 178.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.7 t -121.88 128.13 75.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 0.0 109.321 -177.105 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 54.0 p90 -129.02 146.58 50.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 111.018 -173.081 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 82.2 p -91.82 178.26 5.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.981 -174.913 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 58.7 m -70.0 -39.7 75.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.957 -174.8 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 36.9 p30 -93.61 12.13 26.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 30.4 m95 73.17 49.59 0.15 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 161.224 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.7 mp -100.37 125.78 46.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.293 155.84 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 15.1 mt -115.67 144.38 23.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -163.174 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 78.3 m-85 -142.89 140.84 31.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 172.458 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.21 164.39 11.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 179.764 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.0 t -153.74 153.07 31.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.416 173.631 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 46.4 p -121.9 -2.06 9.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 110.401 168.755 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -115.95 14.79 16.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.321 -161.655 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 72.6 t60 59.61 68.23 0.81 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.592 178.5 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 7.1 m-85 57.49 38.44 28.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 0.0 111.04 165.354 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.2 -57.97 2.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.295 171.689 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.4 p -133.76 132.18 40.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.421 179.556 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 68.8 m-85 -109.19 157.44 18.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 111.007 -174.527 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 51.6 m -140.16 131.91 27.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 169.474 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 34.7 ptt180 -71.54 137.29 47.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.302 -179.257 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.547 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -113.77 -27.45 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 166.551 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 109' ' ' ARG . . . . . 0.547 ' C ' ' O ' ' A' ' 108' ' ' ILE . 12.7 ptp180 . . . . . 0 C--O 1.251 1.141 0 CA-C-O 117.016 -1.469 . . . . 0.0 110.273 -173.903 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 7.7 mm . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 40.0 p-10 -159.21 37.32 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.285 -173.18 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 64.3 p -119.38 168.37 11.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.461 179.72 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 67.0 m-85 -62.63 -48.2 80.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 110.969 -176.771 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 -74.81 -37.32 62.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -178.263 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.43 -47.69 61.7 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.512 1.132 . . . . 0.0 110.965 -171.893 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.2 t -67.7 -40.73 84.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.478 0.751 . . . . 0.0 109.312 -179.799 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.39 -40.16 71.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.821 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -48.19 78.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 109.254 -177.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -63.41 -36.21 82.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.12 . . . . 0.0 110.95 -173.158 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.0 mt -57.81 -59.71 4.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.315 174.501 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.7 mm -54.67 -41.19 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 -174.916 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.9 ttm180 -74.55 -65.65 0.83 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 -169.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 44.0 m-85 -90.86 -8.84 48.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 111.052 -167.925 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 65.4 mmtt 63.48 40.55 8.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 -177.947 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.0 ptm180 -164.12 169.45 17.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.247 168.805 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 52.5 mt -65.4 166.43 13.99 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.257 170.252 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 171.51 18.17 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.516 1.798 . . . . 0.0 110.976 163.323 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -87.51 1.86 52.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 -168.709 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 21.0 p-10 -88.8 10.25 21.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.318 -175.201 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 24.2 m-85 -124.42 124.74 43.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.16 . . . . 0.0 111.04 173.388 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 20.9 pt -104.21 165.16 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 164.676 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -83.79 163.3 20.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.397 -177.584 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -54.49 -42.15 70.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 178.029 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 39.2 m -59.08 -41.1 87.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.981 -173.888 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 28.3 mm-40 -66.56 -49.35 66.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.326 -176.644 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -58.48 -43.22 88.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.328 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.77 -40.23 88.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 0.0 110.015 -172.413 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.57 -38.42 77.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 178.217 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 41.0 mt -75.14 -17.56 60.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -176.211 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.69 15.54 8.01 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.545 1.153 . . . . 0.0 111.029 167.336 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.1 t90 -64.81 144.68 57.09 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.036 -1.098 . . . . 0.0 108.036 169.577 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 39.9 t -124.18 140.13 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 170.476 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -85.81 56.34 3.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -175.199 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.3 m -175.41 -54.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 110.07 -179.44 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -104.58 137.18 42.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.06 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 81.88 150.8 8.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.494 1.121 . . . . 0.0 110.985 175.554 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.7 p-10 -93.51 161.43 14.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 0.757 . . . . 0.0 109.32 177.862 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.5 tp -68.57 -56.88 6.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -172.022 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -49.8 -31.8 12.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 109.302 -167.276 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.5 tm-20 -56.92 -48.37 78.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 110.336 -177.023 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 94.3 t -87.42 -46.17 16.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 -173.912 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -132.47 87.35 42.52 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -174.93 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 155.67 42.97 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.54 1.811 . . . . 0.0 111.033 -176.95 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 95.97 -5.91 66.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 164.362 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.5 mptp? -141.19 154.35 45.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 0.732 . . . . 0.0 109.28 -174.265 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 3.4 m -105.2 -171.29 1.89 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 0.0 109.956 161.636 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 45.5 mm -82.57 147.77 5.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.284 171.219 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.6 169.32 37.14 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 162.401 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 91.72 8.39 63.78 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 176.169 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -98.64 159.21 15.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 0.753 . . . . 0.0 109.303 -177.728 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 44.9 t -80.5 136.83 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -178.187 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 -178.868 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.2 mt . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.2 0 O-C-N 124.48 1.779 . . . . 0.0 111.002 -175.937 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 48.0 ttp180 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.9 m -117.43 162.96 17.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 110.406 -179.75 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 73.9 m95 -122.71 133.07 54.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 108.028 173.628 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 52.3 mtp85 -124.82 145.77 49.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.318 179.289 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -110.57 162.48 14.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -174.649 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.25 149.95 21.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 174.72 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 24.2 m-20 -74.94 142.52 43.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -175.358 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.447 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 43.2 mm -111.59 127.7 68.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 168.406 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 76' ' ' ASN . . . . . 0.447 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 3.2 m120 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -178.176 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -67.49 113.64 5.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 178.614 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 78.8 mtm180 -142.83 159.43 42.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -167.267 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.1 tt -119.82 132.65 55.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 168.29 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 6.0 t -123.89 126.97 73.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 -174.522 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -130.13 144.88 51.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.985 -174.407 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 97.4 p -90.85 172.12 8.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.135 . . . . 0.0 110.01 -175.315 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 4.0 m -61.33 -39.19 89.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.982 -176.641 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 27.7 p30 -94.58 14.23 21.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 -175.333 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 27.6 m95 69.14 58.7 0.35 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 108.029 167.754 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.5 mt -110.32 124.11 51.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 157.692 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.9 mt -114.31 134.97 55.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.321 -159.012 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 67.1 m-85 -143.58 140.61 30.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 111.026 176.667 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 1.5 pptp? -111.93 162.7 15.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -178.922 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 10.0 t -158.02 150.39 22.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 0.0 110.383 178.899 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 77.1 p -129.04 9.03 5.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.35 172.282 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -115.32 7.73 15.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -167.071 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 6.1 t60 60.85 72.92 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 177.085 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 28.4 t80 55.37 39.07 31.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.966 164.074 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.35 -56.41 2.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 109.285 163.345 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.7 p -134.17 168.33 19.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.392 179.134 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.0 m-85 -140.21 167.35 22.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 111.021 178.702 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 54.1 m -140.67 133.32 28.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 110.388 172.18 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 51.4 ttp180 -75.97 126.31 30.76 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 110.321 -179.623 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.527 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -112.01 -23.33 4.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 109.308 176.092 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 109' ' ' ARG . . . . . 0.527 ' N ' HD13 ' A' ' 108' ' ' ILE . 37.9 ptt85 . . . . . 0 C--O 1.25 1.095 0 CA-C-O 117.007 -1.473 . . . . 0.0 110.293 -179.428 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 41.2 mt . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -159.23 39.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.269 -167.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 55.0 p -117.54 168.04 10.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.39 171.025 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -63.79 -48.6 76.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 111.035 -177.801 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -74.12 -35.48 64.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -178.379 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.65 -52.73 28.04 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.555 1.16 . . . . 0.0 111.016 -173.137 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.5 t -66.82 -38.04 80.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.455 0.738 . . . . 0.0 109.29 -177.274 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.17 -43.24 70.47 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.266 177.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -73.71 -35.7 65.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 -175.033 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 38.6 t80 -66.48 -36.81 83.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 111.008 -178.565 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 mt -56.59 -56.8 16.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 171.837 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 4.3 mm -53.84 -38.65 36.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.272 -175.924 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 27.1 ttt180 -71.44 -67.03 0.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 110.303 -173.63 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 72.7 m-85 -95.62 -6.82 39.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.977 -165.683 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.9 mptt 57.99 48.43 13.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -176.683 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.1 ptp180 -165.89 172.2 11.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.283 167.139 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.41 HD11 ' HB2' ' A' ' 73' ' ' ALA . 59.5 mt -74.32 165.27 54.96 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 167.882 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 165.46 31.25 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.453 1.765 . . . . 0.0 111.0 164.429 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 31.2 t70 -90.06 4.89 48.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -167.22 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 36.4 p-10 -78.49 -13.08 60.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.272 177.262 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 18.4 m-30 -108.6 119.02 38.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.993 176.794 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.635 HD12 ' HB3' ' A' ' 28' ' ' GLN . 33.9 pt -105.46 164.83 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 171.304 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -78.36 161.51 27.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.404 -175.623 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.1 mtpm? -52.95 -47.37 68.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 174.45 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 26.5 m -58.12 -32.54 68.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.995 -174.169 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.635 ' HB3' HD12 ' A' ' 24' ' ' ILE . 2.3 tt0 -69.86 -58.78 3.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 110.326 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.56 -42.66 44.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 178.831 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.83 -39.6 87.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.472 1.108 . . . . 0.0 109.984 -172.912 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.12 -36.6 77.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 178.402 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 60.5 mt -74.63 -17.83 60.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 -178.531 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.84 11.47 11.19 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.444 1.09 . . . . 0.0 111.054 167.879 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' TRP . . . . . 0.491 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 26.6 t90 -61.6 133.25 55.43 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 172.161 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.442 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 33.8 t -104.63 -26.06 3.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -165.324 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ALA . . . . . 0.491 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 66.78 30.77 7.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 109.274 -176.097 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 31.1 t -166.03 -63.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.99 173.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.5 ttpt -102.84 102.32 12.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 -179.351 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 103.18 119.75 4.66 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.487 1.117 . . . . 0.0 111.012 -175.792 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.3 p-10 -77.2 168.7 19.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 0.744 . . . . 0.0 109.332 -174.468 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 21.7 tp -64.99 -61.16 2.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -169.026 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -52.09 -30.23 25.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 -168.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.4 tm-20 -60.49 -47.15 87.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -175.734 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 97.0 t -90.85 -37.25 9.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -171.533 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -132.46 86.5 45.14 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.505 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 148.89 35.94 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.467 1.772 . . . . 0.0 110.962 -174.392 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.7 -0.18 86.45 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 171.241 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.6 mppt? -120.73 160.98 22.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 0.757 . . . . 0.0 109.313 -167.696 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -130.26 -176.68 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.009 161.899 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 36.0 mm -86.87 143.0 12.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 170.885 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.95 171.17 39.54 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.544 1.152 . . . . 0.0 110.96 163.523 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 83.82 9.82 82.17 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.274 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -91.41 154.02 19.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 0.76 . . . . 0.0 109.267 176.904 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 93.7 t -80.65 141.97 14.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 -168.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 70.7 t80 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 111.023 -177.194 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 13.8 mt . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.154 0 O-C-N 124.52 1.8 . . . . 0.0 110.986 -177.615 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.7 ttm180 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 4.8 m -122.33 157.28 32.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.115 . . . . 0.0 110.398 169.493 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 60.1 m95 -118.82 146.22 45.02 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 -173.772 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 81.7 mtp180 -138.48 146.9 42.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 110.297 173.088 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -109.57 165.36 11.72 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -172.46 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.41 ' HB2' HD11 ' A' ' 19' ' ' LEU . . . -161.5 152.95 18.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 175.416 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 41.3 m-20 -80.61 155.27 26.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 178.429 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.441 HG22 ' N ' ' A' ' 76' ' ' ASN . 10.7 mm -125.15 163.63 25.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 176.419 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 76' ' ' ASN . . . . . 0.441 ' N ' HG22 ' A' ' 75' ' ' ILE . 14.1 m120 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 166.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -75.45 119.65 19.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 0.0 109.29 -169.123 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 28.4 mtt180 -146.51 168.63 20.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 110.32 -168.134 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.6 tt -145.26 138.14 26.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 109.367 -177.929 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.3 t -120.19 136.3 57.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 51.4 p90 -130.01 144.51 51.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 111.025 177.441 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 53.8 p -89.81 176.58 6.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.989 -175.895 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 23.1 m -65.94 -38.47 88.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 110.005 -177.896 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 6.7 p30 -96.38 14.28 24.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 -178.905 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 18.0 m95 69.68 52.36 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 107.994 164.202 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.5 mt -102.07 122.69 44.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.331 157.683 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 8.0 mt -118.54 139.61 45.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 109.308 -158.578 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 73.5 m-85 -142.54 140.49 31.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 111.003 176.582 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.07 163.48 12.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 -179.318 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.7 t -154.03 131.43 11.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 173.589 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 17.9 p -95.11 -9.91 32.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.144 . . . . 0.0 110.366 175.088 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -115.2 6.61 15.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 -163.689 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 53.1 t-80 58.74 73.44 0.48 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.595 178.219 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 58.23 46.93 15.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 111.029 169.366 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.18 -50.95 3.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 157.771 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 41.6 p -134.62 174.6 10.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.43 174.5 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 50.5 m-85 -140.11 153.12 46.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.997 177.924 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 49.6 m -142.99 132.83 24.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.418 167.858 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 14.5 ptm180 -69.25 142.42 54.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.351 -177.69 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.457 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -112.81 -21.96 5.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.278 167.459 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 109' ' ' ARG . . . . . 0.457 ' N ' HD13 ' A' ' 108' ' ' ILE . 1.7 ttt85 . . . . . 0 C--O 1.25 1.097 0 CA-C-O 117.002 -1.475 . . . . 0.0 110.338 172.415 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 37.2 mm . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 32.7 p-10 -159.36 39.34 0.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 -166.812 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 82.4 p -125.51 164.54 20.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 110.38 176.258 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 64.3 m-85 -62.15 -50.97 69.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 111.008 -176.871 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 67.6 m-20 -71.13 -36.92 72.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 -178.75 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.4 -49.35 52.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.474 1.109 . . . . 0.0 110.998 -171.078 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.2 t -69.07 -40.34 80.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 0.757 . . . . 0.0 109.255 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.24 -37.57 72.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 109.277 179.327 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.9 -47.05 82.15 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 -178.139 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -59.85 -40.31 88.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.135 . . . . 0.0 111.02 -178.366 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.8 mt -57.2 -57.97 10.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 0.0 109.33 176.142 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.7 mm -54.85 -40.87 54.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 -175.401 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttt85 -74.3 -64.03 1.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 110.317 -169.894 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 38.3 m-85 -93.22 -6.47 47.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.969 -168.094 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mppt? 63.78 36.91 10.19 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 -179.071 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.4 ptp180 -166.03 171.4 12.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.297 169.122 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 37.5 mt -68.45 169.25 11.0 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 172.66 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 165.43 31.29 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 111.023 159.889 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -90.25 3.86 52.33 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 -166.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 17.8 p-10 -77.59 -12.19 59.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.531 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 51.8 m-85 -94.97 112.75 24.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.995 178.702 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 13.3 pt -90.01 171.87 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.247 164.658 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.9 p -95.27 173.08 7.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 0.0 110.392 178.418 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 4.6 mmmt -53.95 -48.67 70.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 0.0 109.312 174.09 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 71.3 m -59.21 -33.13 70.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.98 -169.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 48.4 mm-40 -71.93 -46.49 57.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.295 -176.905 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.33 -46.45 83.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 177.397 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.09 -40.96 95.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 0.0 109.987 -176.463 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.13 -37.31 87.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 1.1 . . . . 0.0 109.267 -179.064 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.4 mt -73.16 -15.79 61.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -178.013 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.86 6.59 18.86 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.483 1.114 . . . . 0.0 110.974 167.517 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 33.9 t90 -59.76 134.25 56.85 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.053 -1.092 . . . . 0.0 108.053 174.316 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.631 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 39.9 t -104.48 -31.69 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.305 -164.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ALA . . . . . 0.631 ' HB3' ' O ' ' A' ' 35' ' ' VAL . . . 81.76 -56.6 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.274 174.311 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 39.3 t -65.04 -24.88 67.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.022 174.22 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.7 ttpt -137.19 144.8 43.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.328 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 79.41 150.22 5.59 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.536 1.148 . . . . 0.0 110.976 169.546 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.8 p-10 -83.25 166.63 18.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 0.791 . . . . 0.0 109.286 172.361 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.9 tp -68.88 -57.16 5.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.336 -171.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.33 -28.66 29.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.137 . . . . 0.0 109.307 -168.542 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.0 tt0 -52.85 -54.15 38.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.14 . . . . 0.0 110.32 -179.544 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 52.8 t -96.39 -31.55 4.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 -167.212 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.43 86.26 56.67 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 174.607 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 136.88 20.98 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.435 1.755 . . . . 0.0 111.023 -176.387 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.62 23.67 41.96 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.525 1.141 . . . . 0.0 111.028 164.229 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.03 161.64 41.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 0.767 . . . . 0.0 109.298 173.761 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.7 m -138.85 176.82 8.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 110.016 -179.315 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 31.7 mm -82.85 132.81 30.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.24 -177.395 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -172.93 160.03 30.74 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.519 1.137 . . . . 0.0 110.974 167.381 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.35 9.42 67.08 Favored Glycine 0 CA--C 1.529 0.965 0 N-CA-C 111.004 -0.839 . . . . 0.0 111.004 -178.88 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -96.3 157.17 16.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 0.759 . . . . 0.0 109.326 178.042 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 98.7 t -80.39 146.21 7.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 -164.599 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 84.8 t80 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 111.029 -175.395 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.7 mt . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.156 0 O-C-N 124.458 1.767 . . . . 0.0 110.997 -175.731 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 41.4 ttm180 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.2 m -134.74 156.29 49.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 110.389 173.758 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 59.7 m95 -119.13 141.35 48.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 108.014 -167.457 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 4.5 mpt_? -132.0 146.98 52.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.356 171.11 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -114.54 162.09 17.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.297 -172.475 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.03 152.08 29.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.271 176.239 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -71.23 152.11 43.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 -179.642 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 11.6 mm -127.02 147.25 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 167.786 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 81.0 m-20 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 174.314 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -70.52 125.01 25.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 -169.653 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 52.7 mtp180 -137.62 155.48 49.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.147 . . . . 0.0 110.287 -170.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 5.5 tt -126.99 136.28 52.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 172.419 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.4 t -126.75 133.37 68.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -177.646 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 48.8 p90 -130.22 146.81 51.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 111.014 -178.11 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 51.8 p -90.0 176.66 6.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 110.0 -175.122 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 71.5 m -58.48 -46.97 85.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.987 176.656 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 14.4 p-10 -92.8 15.44 14.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -176.482 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 33.3 m95 71.31 46.62 0.42 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 108.025 161.739 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.8 mt -90.38 122.23 33.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 159.297 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 18.6 mt -114.72 129.66 70.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -161.118 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 63.6 m-85 -138.81 147.7 42.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.972 176.238 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.05 162.51 19.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.264 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 8.0 t -153.01 149.41 28.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.368 176.048 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 18.3 p -123.31 6.15 9.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.386 172.858 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -115.25 8.34 15.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 -167.043 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 76.4 t60 59.76 80.45 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.606 177.315 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 43.4 t80 60.33 27.75 17.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 0.0 111.011 158.706 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.36 -57.89 2.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.262 171.941 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.1 p -134.56 171.96 13.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.378 176.762 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 63.8 m-85 -140.07 166.5 24.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 111.03 -179.663 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 48.6 m -141.07 134.62 30.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.388 171.419 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 51.4 ttt180 -72.28 135.62 46.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.284 -178.303 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.813 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -104.69 -41.54 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.261 -178.671 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 76.9 ttt180 . . . . . 0 C--O 1.251 1.14 0 CA-C-O 116.974 -1.488 . . . . 0.0 110.339 173.987 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 59.9 mt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 38.9 p-10 -159.21 40.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 -169.279 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 60.9 p -120.25 167.96 11.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.15 . . . . 0.0 110.398 174.79 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 74.1 m-85 -63.23 -49.09 75.54 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -175.266 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 65.2 m-20 -74.01 -35.61 64.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.423 1.077 . . . . 0.0 109.33 -178.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.77 -51.55 40.09 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 -172.563 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.4 t -67.36 -40.55 84.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.512 0.772 . . . . 0.0 109.322 -178.082 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.93 -43.63 69.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.04 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -67.84 -41.96 82.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -178.69 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 22.4 t80 -66.12 -31.96 73.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 111.033 -171.931 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.25 -58.08 9.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.564 1.165 . . . . 0.0 109.271 175.475 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -62.52 -37.24 78.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 109.307 -174.388 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 26.9 ttt180 -67.36 -64.34 0.88 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.32 -172.638 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 89.3 m-85 -91.69 -7.95 48.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 110.976 -170.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.3 tttp 69.56 33.23 3.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 178.807 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 11.6 ptm180 -170.02 172.48 6.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.348 173.071 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 56.7 mt -65.68 165.53 19.27 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 171.072 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 164.11 34.1 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.526 1.803 . . . . 0.0 110.995 164.797 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -90.49 4.69 50.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 109.275 -167.191 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.2 p-10 -80.22 -7.35 58.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 179.111 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.2 m-85 -106.4 128.55 54.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.11 . . . . 0.0 110.999 175.704 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 27.7 pt -104.59 168.67 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 168.77 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -83.68 162.0 20.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.419 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.8 mttt -55.32 -38.84 69.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.307 175.782 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 38.6 m -59.84 -38.76 83.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.023 -175.706 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 16.3 mm100 -73.51 -46.16 49.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.297 -174.175 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -52.31 -46.26 65.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 173.415 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.9 -39.88 95.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 109.971 -174.204 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -62.9 -37.12 85.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 178.787 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.7 mt -73.68 -15.46 61.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -178.879 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.87 7.74 16.9 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.501 1.126 . . . . 0.0 110.993 166.307 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.7 t90 -59.83 142.91 52.51 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 173.833 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 39.0 t -128.82 133.39 66.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 109.281 171.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -75.71 -38.7 58.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.324 -173.882 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 25.7 m -58.12 -44.05 87.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.018 -177.755 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 22.0 ttpp -146.03 136.11 23.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 -173.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 97.47 119.53 3.9 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.499 1.124 . . . . 0.0 111.019 176.914 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.5 p-10 -70.19 167.35 18.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.311 177.353 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.5 tp -68.64 -58.32 4.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -168.349 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.76 -22.19 57.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 -165.508 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.7 tt0 -53.53 -52.24 60.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 110.295 176.83 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 59.5 t -99.14 -42.3 10.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 -168.785 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -127.02 86.74 58.24 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -179.547 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 158.83 41.93 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.468 1.773 . . . . 0.0 111.006 176.744 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 96.26 -2.35 63.24 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.504 1.127 . . . . 0.0 111.001 158.256 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.23 155.47 33.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 0.753 . . . . 0.0 109.262 178.585 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.2 m -110.52 -174.63 2.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 0.0 110.013 177.696 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 43.3 mm -83.63 157.58 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 109.351 174.275 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 173.27 167.44 33.1 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.523 1.139 . . . . 0.0 110.974 159.9 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.14 11.13 73.42 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 174.708 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -100.13 158.57 15.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 0.771 . . . . 0.0 109.283 179.279 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.2 t -80.19 143.67 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 -170.181 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 111.018 177.063 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.6 mt . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.194 0 O-C-N 124.475 1.776 . . . . 0.0 111.015 -178.271 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 38.2 ttm180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.2 m -131.56 158.53 40.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.392 175.851 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 57.7 m95 -130.13 138.93 50.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.12 . . . . 0.0 107.99 -173.126 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 36.4 mtt180 -130.33 151.12 51.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.329 173.454 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -104.77 162.8 12.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.261 -178.488 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.53 148.92 20.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 174.667 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -77.43 140.26 39.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 -172.22 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.42 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 50.5 mm -107.88 132.22 56.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 170.09 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 76' ' ' ASN . . . . . 0.42 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 2.2 m120 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.271 174.732 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -90.7 120.8 32.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -173.891 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -124.52 154.3 40.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 110.268 -169.23 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.9 tt -127.31 131.13 50.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 161.516 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.9 t -119.89 128.01 75.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.422 1.076 . . . . 0.0 109.287 -174.843 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 53.5 p90 -130.09 144.73 51.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 -176.451 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 52.1 p -90.39 171.13 9.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.113 . . . . 0.0 109.961 -173.636 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 49.8 m -56.73 -44.88 82.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.974 176.832 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.0 p30 -100.15 25.0 7.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.307 -174.863 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 35.5 m95 71.3 54.77 0.22 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 108.008 157.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.0 mt -108.5 123.32 48.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 160.891 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 14.4 mt -114.74 131.78 65.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -163.421 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 70.4 m-85 -143.37 140.29 30.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.162 . . . . 0.0 110.972 172.666 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -107.95 161.95 14.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -178.256 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.3 t -158.2 128.3 6.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.424 176.805 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 18.4 p -95.05 -5.36 44.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 110.404 178.118 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -115.12 15.0 17.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -161.228 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 57.3 t-80 60.38 66.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.572 172.903 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.8 m-85 54.76 45.65 26.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 169.877 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.3 -53.33 3.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.293 162.591 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.8 p -131.76 172.17 12.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.427 173.892 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -137.88 153.36 49.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.981 179.797 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 91.1 m -139.67 134.59 32.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.394 172.442 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 38.8 ptt180 -64.81 146.95 54.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.321 -178.855 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.824 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -104.24 -40.36 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.15 . . . . 0.0 109.314 170.739 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 2.4 ptm180 . . . . . 0 C--O 1.251 1.138 0 CA-C-O 116.997 -1.477 . . . . 0.0 110.271 170.733 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 81.0 mt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 39.7 p-10 -158.95 39.77 0.22 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 0.0 109.292 -172.594 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 75.6 p -122.7 166.75 14.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.375 173.507 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 63.3 m-85 -60.46 -49.6 76.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 -178.445 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -71.72 -39.55 70.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.269 -176.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.66 -50.94 51.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.504 1.128 . . . . 0.0 110.976 -173.259 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.5 t -65.96 -40.36 87.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 0.754 . . . . 0.0 109.272 -179.087 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.8 -43.44 72.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 -179.892 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.72 -39.67 88.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -176.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 25.5 t80 -70.03 -34.28 73.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 -173.598 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.3 mt -56.74 -58.11 9.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 172.078 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.1 mm -54.29 -43.05 60.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -175.339 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 ttt85 -70.99 -66.02 0.66 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.241 -171.425 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 87.0 m-85 -92.12 -6.3 51.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.11 . . . . 0.0 110.988 -167.313 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 60.4 mttp 62.48 40.46 10.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 109.321 178.452 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.9 ptt180 -165.24 175.89 8.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.11 . . . . 0.0 110.328 168.927 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 52.0 mt -70.94 162.71 70.58 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.28 168.228 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.03 166.83 28.35 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.485 1.782 . . . . 0.0 110.96 165.22 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.8 t70 -86.98 1.44 52.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.252 -167.371 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 28.2 p-10 -81.09 -4.11 54.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 109.285 -179.631 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -111.85 116.67 31.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 111.019 172.337 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.712 HD12 ' HB3' ' A' ' 28' ' ' GLN . 38.3 pt -103.04 172.12 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.346 167.787 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -88.2 167.59 13.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.412 -177.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.6 mtmp? -56.34 -51.42 68.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.5 m -56.02 -30.98 62.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 110.035 -171.654 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.712 ' HB3' HD12 ' A' ' 24' ' ' ILE . 2.4 tt0 -69.0 -59.47 3.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 110.313 179.453 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.96 -40.64 61.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.299 -179.572 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.43 -40.27 89.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.006 -173.379 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.12 -36.98 76.14 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.331 179.484 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 52.7 mt -75.23 -19.3 59.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 -176.938 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.46 22.18 5.22 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 168.906 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' TRP . . . . . 0.402 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 26.3 t90 -72.7 132.63 43.91 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 168.511 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.6 t -104.31 -21.37 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -162.312 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ALA . . . . . 0.402 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 60.45 38.92 18.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.115 . . . . 0.0 109.274 -177.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 34.0 m -159.67 -51.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.951 179.639 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.49 157.0 47.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 171.278 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 73.63 108.89 0.07 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.501 1.126 . . . . 0.0 111.024 -171.914 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.7 p-10 -65.42 165.42 11.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 0.757 . . . . 0.0 109.315 -176.935 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.3 tp -65.18 -58.12 6.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -170.026 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.18 -30.78 17.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -169.369 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 39.6 tt0 -55.58 -49.4 72.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 110.359 -178.176 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 92.1 t -90.92 -41.33 13.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -171.232 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.08 86.78 50.43 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.25 -178.486 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 155.21 42.7 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.533 1.807 . . . . 0.0 110.961 -175.955 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.91 3.92 81.58 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.503 1.127 . . . . 0.0 110.984 176.69 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -135.72 119.25 16.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 0.785 . . . . 0.0 109.311 -162.038 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -101.24 -176.87 3.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.994 167.755 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.2 mm -91.74 141.89 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 171.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -178.85 169.46 40.9 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.511 1.132 . . . . 0.0 110.987 170.29 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 84.18 10.44 80.38 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 -174.829 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 24.8 m-20 -82.16 147.23 29.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 0.763 . . . . 0.0 109.312 175.077 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 43.6 t -80.91 137.79 20.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 179.012 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 179.508 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 9.7 mt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.179 0 O-C-N 124.477 1.778 . . . . 0.0 110.973 -178.624 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 35.2 ttp180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.8 m -113.52 163.55 14.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 110.348 -177.241 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 71.1 m95 -127.56 135.41 50.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 107.963 172.819 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 79.9 mtp180 -131.99 147.35 52.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 -178.006 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -116.52 163.22 16.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.271 -171.797 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.99 152.58 28.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 176.832 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 68.3 m-20 -75.61 144.71 41.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.147 . . . . 0.0 109.261 -178.033 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 9.1 mm -122.21 150.49 25.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.293 172.904 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 41.9 m-80 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -176.92 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -85.39 104.75 15.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 -178.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 95.7 mtt180 -139.68 157.35 45.91 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 110.28 -164.43 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.4 tp -116.59 129.29 56.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 176.462 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.9 t -122.5 119.23 57.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.337 -174.135 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 48.1 p90 -130.13 152.26 49.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 111.034 -169.814 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 60.1 p -92.38 174.19 7.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.981 -176.707 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.0 m -59.63 -42.99 93.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 -177.557 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.9 p-10 -95.15 17.37 14.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -176.028 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.6 m95 68.94 55.74 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 107.993 165.911 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -102.06 121.58 42.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 0.0 109.248 157.287 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 3.5 mt -114.52 138.25 45.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -156.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 60.6 m-85 -141.78 141.21 33.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.981 173.201 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.33 162.65 12.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -179.776 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 2.8 t -156.64 144.36 19.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.398 173.811 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 67.3 p -116.97 -1.13 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.379 171.912 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -115.72 32.05 6.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -164.891 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 101' ' ' HIS . . . . . 0.458 ' C ' ' CG ' ' A' ' 102' ' ' TYR . 7.9 t-80 66.99 52.97 0.85 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.569 172.897 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.458 ' CG ' ' C ' ' A' ' 101' ' ' HIS . 1.2 p90 29.09 63.55 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 111.006 -171.109 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.25 -50.85 3.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 164.483 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.8 p -131.45 165.73 22.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.415 173.178 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.2 m-85 -140.33 160.73 39.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 111.014 -162.044 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 55.0 m -141.66 132.43 25.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.375 170.264 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 64.5 ttt180 -74.59 129.11 37.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 110.278 178.885 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.455 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -113.0 -22.84 4.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.27 177.539 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 109' ' ' ARG . . . . . 0.455 ' N ' HD13 ' A' ' 108' ' ' ILE . 46.8 tpt85 . . . . . 0 C--O 1.25 1.112 0 CA-C-O 116.972 -1.49 . . . . 0.0 110.298 176.567 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 70.4 mt . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -158.94 41.34 0.23 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -167.865 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.4 p -120.7 162.57 19.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 110.44 169.056 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 67.9 m-85 -62.49 -47.13 85.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 111.021 -176.774 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -69.54 -40.51 76.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 179.031 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.84 -53.42 30.96 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.477 1.111 . . . . 0.0 110.97 -170.445 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.8 t -64.5 -40.68 89.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 0.762 . . . . 0.0 109.326 -178.871 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.15 -42.72 77.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.528 1.143 . . . . 0.0 109.324 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.85 -39.64 87.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -178.107 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 28.3 t80 -70.08 -33.78 72.33 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 110.96 -173.287 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.8 mt -56.54 -57.71 11.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 171.727 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.4 mm -54.75 -43.5 66.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 109.293 -176.03 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.8 ttt-85 -72.47 -63.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 -168.545 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 4.9 m-30 -89.59 -11.8 41.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 -170.196 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 28.0 ttmt 69.01 38.68 1.93 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.491 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 20.7 ptt-85 -169.11 172.8 7.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.286 172.854 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 55.7 mt -72.04 164.68 56.91 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 170.823 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 166.72 28.61 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.48 1.779 . . . . 0.0 111.033 164.321 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -89.98 4.13 51.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 -167.251 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 37.0 p-10 -81.23 -5.13 57.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.316 178.6 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.2 m-85 -111.74 119.51 38.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.976 174.78 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.543 HD12 ' HB3' ' A' ' 28' ' ' GLN . 38.6 pt -104.94 167.77 2.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 166.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.02 162.98 22.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.412 -174.929 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 80.8 mttt -55.52 -47.74 75.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 176.799 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.4 m -58.8 -30.8 67.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.974 -175.462 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.543 ' HB3' HD12 ' A' ' 24' ' ' ILE . 1.4 tt0 -70.86 -58.92 3.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 -179.604 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -48.35 -44.06 34.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 177.938 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.26 -39.86 89.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.967 -172.947 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.81 -36.4 81.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 109.303 178.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 56.5 mt -73.14 -18.63 61.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.432 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.96 13.63 9.11 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.489 1.118 . . . . 0.0 110.995 167.054 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 23.9 t90 -61.98 143.03 57.11 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 168.696 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 40.0 t -121.95 139.82 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 171.375 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -89.17 53.08 2.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -168.544 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 4.0 p -176.69 -49.09 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.966 -179.048 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.5 mptt -110.72 145.33 38.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.267 175.462 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 76.09 133.75 0.47 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.477 1.111 . . . . 0.0 111.009 178.335 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.6 p-10 -83.68 164.61 19.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 0.741 . . . . 0.0 109.3 -178.323 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.2 tp -73.05 -57.2 4.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -169.412 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.65 -30.11 20.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -168.148 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 15.7 tp10 -55.61 -51.95 65.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.268 -178.606 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 91.7 t -92.4 -34.51 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 -168.382 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.81 86.49 48.06 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 177.84 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 153.48 41.84 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.444 1.76 . . . . 0.0 110.955 -174.858 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.06 2.09 70.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.975 176.071 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 9.7 mptt -131.11 133.02 45.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 0.787 . . . . 0.0 109.284 -161.841 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -108.25 -173.32 2.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 110.038 169.018 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 39.2 mm -88.74 145.39 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.328 169.227 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 177.7 168.77 37.81 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.548 1.155 . . . . 0.0 111.006 162.826 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.8 10.76 71.98 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 111.006 -0.837 . . . . 0.0 111.006 177.482 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -99.39 157.14 16.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 0.78 . . . . 0.0 109.28 179.32 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 98.4 t -80.25 143.5 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.159 . . . . 0.0 109.314 -173.902 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.482 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.359 1.117 0 O-C-N 124.543 1.812 . . . . 0.0 110.997 -177.148 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 42.8 ttm180 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.283 -0.266 . . . . 0.0 110.283 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.1 m -95.02 161.71 14.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 174.641 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 74.3 m95 -128.36 138.69 52.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 107.996 178.286 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 33.5 mtt180 -131.27 151.21 51.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 110.305 173.716 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.0 pt-20 -111.19 162.8 14.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 110.292 -177.625 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -156.75 150.2 24.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.27 174.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -73.88 148.11 42.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -176.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.428 ' O ' ' CB ' ' A' ' 76' ' ' ASN . 11.3 mm -123.04 155.0 28.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.242 169.752 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 76' ' ' ASN . . . . . 0.428 ' CB ' ' O ' ' A' ' 75' ' ' ILE . 9.0 m120 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 174.018 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -68.39 118.2 11.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 178.04 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 60.9 mtm180 -141.98 150.78 41.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -164.097 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.5 tp -106.51 132.83 52.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 164.393 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 6.0 t -126.88 118.49 50.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 109.327 -174.316 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -130.1 149.85 51.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.431 1.082 . . . . 0.0 111.003 -168.499 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -90.23 172.71 8.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.136 . . . . 0.0 109.98 -172.461 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 71.0 m -54.87 -50.28 69.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.019 176.783 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 21.1 p-10 -94.93 20.15 9.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.253 -174.337 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 26.2 m95 72.05 47.5 0.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.162 . . . . 0.0 108.043 157.268 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.9 mp -96.32 122.83 39.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.304 157.068 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 95' ' ' ILE . . . . . 0.465 HD12 ' CB ' ' A' ' 109' ' ' ARG . 38.3 mt -110.26 139.42 33.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -161.913 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 66.0 m-85 -140.36 159.83 41.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 110.994 169.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.06 162.44 19.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 178.562 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.1 t -157.88 137.63 12.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.419 172.42 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 33.6 p -109.03 -6.79 15.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 110.424 169.4 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -115.64 33.41 5.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.255 -155.114 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 101' ' ' HIS . . . . . 0.452 ' C ' ' CD1' ' A' ' 102' ' ' TYR . 49.5 t60 65.85 52.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.618 172.491 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.452 ' CD1' ' C ' ' A' ' 101' ' ' HIS . 19.0 p90 28.5 56.28 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 111.006 -171.255 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -93.69 -45.1 7.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 168.157 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 26.1 p -133.86 170.34 15.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 110.402 168.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.7 m-85 -140.07 162.04 36.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 -178.33 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 54.6 m -137.1 132.78 34.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.383 173.802 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 53.1 ttt-85 -77.27 127.13 32.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 179.85 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.816 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -105.49 -41.49 6.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 -173.046 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 109' ' ' ARG . . . . . 0.465 ' CB ' HD12 ' A' ' 95' ' ' ILE . 9.7 tpt180 . . . . . 0 C--O 1.25 1.121 0 CA-C-O 117.0 -1.476 . . . . 0.0 110.254 173.698 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 83.2 mt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.5 p-10 -159.11 36.81 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.248 -175.446 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 38.8 p -118.12 167.64 11.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.414 175.538 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.7 m-85 -64.06 -55.0 25.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.943 -169.158 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -72.08 -24.93 61.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.281 -176.259 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -79.17 -52.04 5.06 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.536 1.147 . . . . 0.0 110.998 -171.804 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 61.7 t -61.48 -39.62 83.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 0.74 . . . . 0.0 109.29 175.765 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.25 -43.64 83.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.13 . . . . 0.0 109.274 179.131 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -64.88 -41.31 95.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 109.28 -179.238 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 24.6 t80 -67.81 -33.77 75.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 111.046 -172.806 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.2 mt -58.16 -58.99 6.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 172.149 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.0 mm -54.72 -41.73 57.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.251 -174.767 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.4 ttm180 -73.76 -65.5 0.82 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 -170.117 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 87.8 m-85 -91.36 -8.36 48.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 111.011 -167.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 70.7 tttt 67.9 38.29 2.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 176.262 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.0 ptt180 -165.27 175.49 9.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 170.85 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 53.6 mt -73.47 164.26 62.36 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 109.266 166.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 166.79 28.47 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.518 1.799 . . . . 0.0 111.032 164.48 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -87.47 3.85 45.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 109.276 -167.554 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.1 p-10 -81.0 -4.96 56.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 178.913 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -114.87 119.92 38.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.959 174.694 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.8 pt -105.05 167.96 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 164.664 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -84.22 165.89 18.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.393 -177.252 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.5 mttt -54.62 -42.44 71.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 176.756 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 37.3 m -60.24 -37.64 81.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 110.001 -174.58 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 17.0 mm100 -75.05 -45.04 44.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.257 -174.814 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.13 -48.75 61.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 172.755 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.29 -41.36 96.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.01 -173.873 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.95 -38.97 90.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 -177.277 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 36.9 mt -69.29 -24.57 63.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.919 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.73 36.1 1.31 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.502 1.126 . . . . 0.0 110.992 172.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 22.5 t90 -85.23 133.55 34.17 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 173.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.61 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 13.8 t -105.02 -26.93 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.275 -167.402 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ALA . . . . . 0.61 ' HB3' ' O ' ' A' ' 35' ' ' VAL . . . 74.66 -65.61 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -171.063 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 32.9 t -59.55 -50.82 72.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.024 -171.752 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.6 mmtm -97.0 -79.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 -170.588 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -80.67 151.21 32.09 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.539 1.149 . . . . 0.0 111.027 -170.609 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.7 p-10 -85.38 170.66 12.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 0.752 . . . . 0.0 109.265 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 17.5 tp -74.06 -59.34 2.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -167.105 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.16 -25.28 31.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 -167.756 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 42.8 tt0 -51.16 -60.15 3.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.269 177.891 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.7 p -99.82 -24.11 4.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 109.303 -165.063 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.81 85.87 56.77 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 172.871 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 152.68 40.92 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.535 1.808 . . . . 0.0 110.974 -174.729 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 71.95 9.45 71.06 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.457 1.098 . . . . 0.0 110.947 174.616 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 8.2 mptt -131.43 134.49 46.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 0.772 . . . . 0.0 109.249 -162.456 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -115.53 -176.57 2.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.002 168.342 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 34.0 mm -85.47 140.64 15.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 171.871 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -177.31 168.72 40.6 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 165.259 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 85.56 7.9 81.3 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -96.94 161.55 13.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 0.79 . . . . 0.0 109.316 -179.078 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 26.9 t -80.9 139.63 17.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -173.313 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 110.958 173.26 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.9 mt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.168 0 O-C-N 124.47 1.774 . . . . 0.0 111.016 -177.205 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.4 tpm_? . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.275 -0.268 . . . . 0.0 110.275 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.0 m -99.66 159.35 15.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.386 -175.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 49.0 m95 -128.04 133.23 49.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 107.995 -179.491 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 37.6 mmm-85 -122.07 140.14 52.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 110.236 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -113.02 163.61 14.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.268 -173.21 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.2 150.03 26.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.284 175.216 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 48.7 m-20 -76.36 146.89 38.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.275 -174.305 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.0 mm -124.78 128.92 73.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 0.0 109.334 175.154 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 4.3 m120 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.11 . . . . 0.0 109.321 177.774 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -74.74 119.23 18.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.286 163.626 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 37.7 mtp180 -146.58 165.78 28.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -171.304 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.6 tt -136.33 139.47 42.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.0 t -124.86 132.8 70.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 0.0 109.316 -176.751 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -130.28 148.2 52.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.99 178.437 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 42.3 p -89.72 -179.14 5.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.983 -173.46 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.4 m -70.01 -33.66 72.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.026 -177.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 24.0 p30 -102.23 16.88 24.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -179.794 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 18.7 m95 69.82 55.15 0.35 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 166.149 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.6 mt -99.96 123.17 43.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.267 157.163 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 9.6 mt -114.24 134.87 55.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -161.556 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 64.9 m-85 -142.49 141.64 32.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 110.959 174.347 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.8 ptmm? -103.03 159.82 15.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.285 178.424 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.6 t -153.18 136.35 15.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 110.405 173.472 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 23.8 p -96.62 -11.83 24.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.4 175.776 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -115.39 10.83 15.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.314 -157.298 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 53.4 t-80 59.86 72.1 0.54 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.568 1.167 . . . . 0.0 109.605 176.789 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 59.32 40.43 21.2 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 110.956 165.149 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.53 -58.66 1.85 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 162.446 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 14.9 p -131.16 168.75 16.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 110.418 176.156 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 71.1 m-85 -140.15 160.13 40.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 111.042 -172.925 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 52.5 m -138.01 131.81 31.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 110.387 172.725 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 8.4 tmm_? -71.89 136.07 46.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.169 . . . . 0.0 110.296 -179.024 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.793 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -115.93 -38.21 2.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 174.608 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.09 0 CA-C-O 116.941 -1.504 . . . . 0.0 110.325 162.284 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 41.0 mm . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 26.6 p-10 -159.11 41.36 0.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -170.22 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 76.6 p -123.18 165.63 16.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.374 170.699 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 77.2 m-85 -62.42 -48.54 79.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 111.001 -175.336 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 62.0 m-20 -73.79 -34.57 64.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.283 -178.394 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.37 -53.63 24.22 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.532 1.145 . . . . 0.0 110.99 -173.445 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 62.8 t -65.46 -39.17 84.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 0.792 . . . . 0.0 109.307 -177.843 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.19 -45.27 65.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 178.616 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -70.84 -39.14 73.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -177.407 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 22.1 t80 -64.97 -32.47 74.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 110.993 -173.757 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.73 -57.32 12.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.451 1.094 . . . . 0.0 109.281 176.203 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -58.94 -39.0 76.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -176.258 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 24.3 ttt-85 -68.79 -64.45 0.86 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 110.296 -171.172 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 82.6 m-85 -90.98 -7.78 51.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.972 -170.769 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 38.8 tttp 67.59 34.05 4.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.296 179.182 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 11.1 ptt180 -169.16 176.89 5.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 172.558 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.9 mt -68.35 164.97 38.58 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.324 168.583 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 164.8 32.71 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.406 1.74 . . . . 0.0 111.041 164.336 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -90.12 5.84 45.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -167.13 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 40.3 p-10 -81.24 -5.05 57.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 175.936 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 19.6 m-85 -111.69 123.47 50.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 111.024 171.86 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.738 HD12 ' HB3' ' A' ' 28' ' ' GLN . 35.1 pt -107.72 171.18 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.329 164.941 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -84.7 164.92 18.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.392 -173.891 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 80.4 mttt -57.51 -46.49 83.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 177.103 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 70.1 m -57.72 -30.33 65.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 110.017 -174.186 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.738 ' HB3' HD12 ' A' ' 24' ' ' ILE . 2.3 tt0 -72.0 -58.16 3.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.276 -178.656 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.12 -42.75 40.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 177.256 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.19 -39.2 89.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -173.086 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.57 -36.6 78.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 177.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 69.0 mt -74.9 -15.37 60.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 0.0 109.34 -178.284 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 115.16 9.2 13.63 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 166.26 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' TRP . . . . . 0.455 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 24.1 t90 -59.99 139.09 57.66 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 171.056 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 25.5 t -104.2 -32.62 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 109.336 -160.334 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ALA . . . . . 0.455 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 66.24 33.67 7.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.438 1.086 . . . . 0.0 109.32 176.133 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 32.6 t -161.38 -57.62 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.99 177.119 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.72 -73.2 0.59 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.329 -178.19 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -71.0 151.18 48.68 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.444 1.09 . . . . 0.0 110.992 -173.817 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.5 p-10 -88.49 168.44 12.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 0.763 . . . . 0.0 109.3 176.829 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.1 tp -69.79 -57.29 5.28 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.277 -168.896 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.87 -24.82 62.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.275 -167.284 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 37.6 tt0 -58.12 -48.47 80.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.787 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 86.9 t -94.62 -43.15 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.323 -168.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -136.68 86.65 21.95 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.148 . . . . 0.0 109.312 -175.067 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 170.03 21.32 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.497 1.788 . . . . 0.0 110.991 -172.925 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 96.53 -7.67 66.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.474 1.109 . . . . 0.0 110.954 152.721 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.435 ' HG2' ' N ' ' A' ' 49' ' ' SER . 0.0 OUTLIER -155.83 164.85 38.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 0.745 . . . . 0.0 109.282 -166.2 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 49' ' ' SER . . . . . 0.435 ' N ' ' HG2' ' A' ' 48' ' ' LYS . 66.4 m -118.09 174.34 6.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.013 -177.208 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 38.9 mm -78.0 148.58 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.247 171.377 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.81 168.01 35.55 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.534 1.146 . . . . 0.0 110.975 164.631 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.79 11.95 69.79 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 177.684 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -97.25 163.6 12.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.769 . . . . 0.0 109.287 176.154 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 93.1 t -80.36 145.29 9.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.161 . . . . 0.0 109.36 -169.877 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 71.9 t80 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.996 -177.208 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.359 1.121 0 O-C-N 124.509 1.794 . . . . 0.0 111.015 -176.3 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 41.7 ttm180 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 6.9 m -123.5 159.05 29.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.42 170.473 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 62.7 m95 -119.14 147.2 44.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 108.001 -174.591 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 84.7 mtt-85 -135.94 149.5 48.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 171.647 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.8 pt-20 -115.24 159.2 21.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.288 -174.314 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.14 150.96 27.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 176.701 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 50.8 m-20 -78.7 143.25 36.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -175.421 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.9 mm -122.77 130.25 74.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 170.321 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 3.7 m120 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 175.812 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.02 114.99 5.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.309 174.325 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 63.6 mtm-85 -140.73 157.27 45.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.319 -172.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.1 tt -118.11 135.01 54.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 168.307 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 7.3 t -124.28 130.26 73.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.326 -174.038 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.3 p90 -130.28 147.14 51.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 111.0 -175.617 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 63.4 p -89.94 172.91 8.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.026 -175.756 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 14.7 m -57.07 -45.76 83.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 109.995 178.293 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 19.1 p-10 -95.34 20.54 9.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -175.731 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 23.3 m95 69.22 54.88 0.42 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 108.018 161.41 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.0 mt -104.0 122.35 45.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 109.282 160.765 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 19.0 mt -111.47 132.87 58.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -159.523 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 75.1 m-85 -140.04 153.14 46.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 110.951 174.211 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.0 pttm -117.66 158.91 23.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.339 178.527 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.8 t -150.35 144.43 25.49 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.101 . . . . 0.0 110.423 170.708 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 60.4 p -126.31 9.28 7.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.393 168.617 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -115.57 30.4 7.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 -170.287 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 101' ' ' HIS . . . . . 0.458 ' O ' ' C ' ' A' ' 102' ' ' TYR . 7.4 t-80 68.02 51.34 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.617 174.316 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.458 ' C ' ' O ' ' A' ' 101' ' ' HIS . 5.9 p90 29.84 57.63 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 111.006 -172.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -97.97 -44.7 6.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 167.729 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 28.0 p -135.46 169.62 17.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 110.351 169.514 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 66.1 m-85 -140.14 157.66 45.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 -171.406 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 86.3 m -133.32 134.21 43.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.358 176.17 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 56.0 ttt-85 -77.36 130.28 36.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.31 -176.726 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.818 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -103.64 -39.83 6.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.346 -176.756 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 10.0 ttm-85 . . . . . 0 C--O 1.25 1.099 0 CA-C-O 116.982 -1.485 . . . . 0.0 110.251 169.324 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 58.8 mt . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 46.1 p-10 -159.4 38.17 0.2 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 109.288 -179.355 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 30.1 p -110.7 171.77 7.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -172.188 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 68.0 m-85 -65.78 -49.66 67.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.945 -179.324 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 64.0 m-20 -71.93 -34.08 68.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 -176.628 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.21 -50.6 9.98 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.454 1.096 . . . . 0.0 110.997 -172.084 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 56.4 t -59.17 -41.47 83.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.562 0.801 . . . . 0.0 109.293 175.588 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.17 -36.23 70.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.335 -176.348 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.49 -48.11 70.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -178.495 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 -62.78 -34.3 76.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.975 -170.838 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -55.32 -55.23 33.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.285 177.717 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.4 mm -60.09 -43.4 92.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.138 . . . . 0.0 109.316 179.181 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttt85 -64.67 -63.87 1.01 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 -165.96 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 27.7 m-85 -98.79 -0.59 42.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.978 -171.326 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.1 tmtp? 73.54 29.04 1.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 109.352 175.528 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 22.2 ptt-85 -170.57 173.07 5.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 177.055 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.6 mt -61.95 164.98 8.91 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 175.773 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 167.14 27.71 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.512 1.796 . . . . 0.0 111.029 166.664 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 34.1 t70 -89.17 5.56 44.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -168.205 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 44.0 p-10 -79.29 -9.78 59.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.324 177.402 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.9 m-85 -112.67 125.48 54.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 177.591 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 29.5 pt -105.69 167.89 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 166.734 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.99 162.34 21.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 110.385 179.54 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 21.7 mtpp -53.33 -41.98 66.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 174.746 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.7 m -59.02 -38.04 78.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.163 . . . . 0.0 110.021 -174.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 37.5 mm-40 -73.57 -46.39 47.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 110.292 -174.345 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -53.37 -44.92 68.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.168 . . . . 0.0 109.268 174.351 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.6 -39.69 88.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.995 -173.059 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.79 -37.56 79.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.143 . . . . 0.0 109.33 178.327 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 43.9 mt -73.94 -20.34 60.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 -178.502 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.94 15.24 8.01 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.521 1.138 . . . . 0.0 110.993 167.501 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 22.3 t90 -59.78 143.86 49.92 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 166.295 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.5 t -127.11 142.45 43.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.294 170.068 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -86.43 54.92 3.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -178.321 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 38.1 m -165.54 -55.03 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 1.169 . . . . 0.0 110.012 -176.029 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 99.2 mttt -130.03 155.72 45.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.283 176.691 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 74.94 106.19 0.09 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.162 . . . . 0.0 111.031 -177.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.9 p-10 -64.81 165.1 11.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 0.773 . . . . 0.0 109.222 -179.557 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.0 tp -66.67 -57.56 6.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 -168.784 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.69 -26.92 47.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 -167.881 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 42.2 tt0 -56.27 -50.15 72.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.592 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 57.8 t -96.79 -35.58 5.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.263 -167.795 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -127.94 86.13 58.93 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 175.344 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 138.23 22.68 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.46 1.769 . . . . 0.0 110.987 -176.631 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.23 22.27 48.88 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 163.932 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.03 155.78 34.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 0.756 . . . . 0.0 109.326 172.559 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.0 m -116.11 -172.04 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.98 178.005 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 40.1 mm -84.13 147.55 5.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 172.917 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.76 165.6 34.25 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.514 1.133 . . . . 0.0 110.993 162.465 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.25 10.15 75.01 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 177.394 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -97.67 161.09 13.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.484 0.755 . . . . 0.0 109.281 177.899 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 23.1 t -80.54 148.11 5.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.313 -162.305 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' PHE . . . . . 0.507 ' CD1' HG11 ' A' ' 88' ' ' VAL . 31.7 t80 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 111.023 -160.661 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.9 mt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.206 0 O-C-N 124.447 1.762 . . . . 0.0 111.04 -175.248 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 53.3 ttp180 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.328 -0.249 . . . . 0.0 110.328 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.8 m -123.21 154.66 38.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.425 -179.502 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 48.5 m95 -112.91 146.85 38.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 108.018 -168.815 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 50.0 mtt85 -135.2 143.86 46.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 110.308 178.793 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -105.1 166.14 10.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -172.823 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.83 149.28 18.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 174.301 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 14.8 m-20 -76.58 143.41 40.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -172.933 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 12.4 mm -124.26 126.39 72.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 109.285 170.922 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 5.5 m120 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.259 -177.292 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -75.22 113.67 12.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.246 168.668 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 46.3 mtp180 -130.59 155.12 47.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.301 -166.85 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.8 tt -122.34 132.3 54.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 162.821 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 88' ' ' VAL . . . . . 0.507 HG11 ' CD1' ' A' ' 55' ' ' PHE . 9.4 t -126.49 130.07 71.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 109.303 -174.279 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 44.7 p90 -130.43 148.34 52.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.974 -175.756 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 51.5 p -89.94 177.51 6.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.988 -171.89 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 67.6 m -59.81 -47.14 86.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 110.021 175.588 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -92.84 12.44 23.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.276 -176.696 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 47.8 m95 73.82 47.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 107.984 159.926 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.5 mt -90.02 123.48 33.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 158.014 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.5 mt -109.23 133.0 55.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -164.372 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.8 m-85 -139.46 152.67 47.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.993 174.278 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.07 163.8 17.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 0.0 109.279 178.508 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 5.1 t -155.61 146.91 22.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.395 174.135 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 26.1 p -119.08 3.51 11.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 110.375 172.603 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -115.04 5.95 15.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.328 -166.098 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 81.8 t60 58.67 85.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.592 176.409 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.5 t80 60.66 28.19 17.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 111.008 159.936 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.59 -64.09 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.28 168.429 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.5 p -134.29 166.89 21.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 110.392 -177.355 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 66.3 m-85 -140.32 162.6 34.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 110.975 -174.552 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 53.2 m -140.78 133.12 28.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.418 174.952 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 4.4 tpp85 -73.56 127.21 32.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.332 178.181 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.514 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -111.97 -23.65 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.319 175.36 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 109' ' ' ARG . . . . . 0.514 ' N ' HD13 ' A' ' 108' ' ' ILE . 24.2 ptt-85 . . . . . 0 C--O 1.25 1.098 0 CA-C-O 117.015 -1.469 . . . . 0.0 110.313 179.821 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.7 mm . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 34.3 p-10 -159.35 37.88 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -174.211 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 40.5 p -114.6 171.78 7.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.38 -179.495 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.453 ' CD1' HG21 ' A' ' 75' ' ' ILE . 83.3 m-85 -64.79 -54.54 29.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.962 -175.923 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -78.18 -23.58 47.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 -174.844 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -72.85 -54.38 7.29 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.484 1.115 . . . . 0.0 111.01 -178.359 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 50.8 t -61.95 -37.76 79.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.431 0.724 . . . . 0.0 109.281 179.902 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.77 -40.32 69.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.27 -41.71 66.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 -174.951 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -59.35 -39.78 84.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.997 -179.177 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mt -56.06 -57.53 11.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 176.47 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.8 mm -54.8 -45.29 74.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -176.342 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 24.9 ttt180 -72.02 -64.95 0.84 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 110.272 -168.567 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 51.8 m-85 -89.64 -10.56 45.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.997 -168.34 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 67.9 tttt 70.0 34.68 2.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.298 178.043 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.3 ptm180 -166.48 170.33 12.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 110.315 172.158 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.7 mt -65.02 166.4 12.72 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.15 . . . . 0.0 109.276 170.554 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 166.68 28.7 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.517 1.798 . . . . 0.0 110.976 163.276 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.2 t70 -88.63 3.66 49.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -167.699 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 40.6 p-10 -81.22 -6.48 58.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 -179.486 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.8 m-85 -111.34 118.1 34.92 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.989 176.543 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.606 HD12 ' HB3' ' A' ' 28' ' ' GLN . 41.0 pt -103.04 172.41 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 168.898 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -88.74 168.33 12.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 110.431 -176.307 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 41.2 mmtt -55.08 -55.69 28.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 176.878 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 32.8 m -59.4 -20.7 56.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.989 -172.01 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.606 ' HB3' HD12 ' A' ' 24' ' ' ILE . 0.2 OUTLIER -73.01 -66.66 0.65 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 173.767 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -43.94 -45.61 7.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.278 -179.409 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.23 -42.87 96.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.053 -174.291 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.12 -38.39 82.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -173.715 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 73.6 mt -64.15 -65.26 0.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.242 179.59 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 166.03 44.21 0.02 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 160.214 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 21.1 t90 -85.74 131.92 34.23 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.991 -1.115 . . . . 0.0 107.991 179.398 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 21.9 t -104.84 -18.09 7.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.316 -163.832 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.59 32.37 18.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 -174.61 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 11.7 t -168.76 -66.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 0.0 110.018 174.779 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.1 tptm -87.7 109.68 19.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 178.692 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 90.54 132.92 5.28 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.47 1.106 . . . . 0.0 111.014 178.831 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -77.91 170.39 16.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 0.74 . . . . 0.0 109.275 -177.651 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.0 tp -66.5 -58.97 4.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 -171.612 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.49 -29.45 16.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -170.079 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 41.7 tt0 -49.43 -58.99 4.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.26 -179.533 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 3.0 p -98.97 -23.91 4.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -166.542 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.12 86.11 52.36 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 173.369 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 152.56 41.01 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.515 1.797 . . . . 0.0 111.02 -174.394 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 75.05 5.78 77.07 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.523 1.14 . . . . 0.0 110.961 173.706 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 10.8 mptt -129.62 136.47 49.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 0.758 . . . . 0.0 109.29 -162.353 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -111.61 -173.82 2.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.967 161.96 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 29.2 mm -89.93 153.54 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.268 170.603 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 176.4 173.32 41.92 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.474 1.109 . . . . 0.0 110.94 162.622 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 83.12 13.1 77.99 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 177.638 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 44.2 m-20 -87.16 148.31 25.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 0.75 . . . . 0.0 109.32 173.436 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 24.0 t -80.76 134.74 26.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.265 179.748 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.976 -178.18 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 8.1 mt . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.14 0 O-C-N 124.525 1.803 . . . . 0.0 110.971 -178.769 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.6 ttp180 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.0 m -125.61 160.44 29.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.428 -177.738 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 63.3 m95 -120.59 142.37 49.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 108.025 -178.374 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 18.3 mtt-85 -137.14 147.69 46.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 -174.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 1.7 pt-20 -113.41 165.17 12.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 110.331 -168.044 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -162.5 151.0 14.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 174.701 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 49.0 m-20 -77.97 143.67 37.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -174.787 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.453 HG21 ' CD1' ' A' ' 6' ' ' PHE . 38.2 mm -121.66 132.16 71.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 174.491 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 89.2 m-20 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 172.578 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -62.4 124.48 21.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 165.227 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 2.5 mtt-85 -150.13 163.46 38.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 110.314 -162.294 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.5 tt -137.39 139.52 40.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 173.688 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.6 t -126.19 128.96 72.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -176.637 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -130.2 150.08 51.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -176.557 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -95.04 171.92 8.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.055 -177.361 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 44.8 m -59.35 -43.39 92.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.993 -175.373 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 41.6 p30 -97.18 17.17 17.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.331 -176.112 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.5 m95 72.28 53.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 161.692 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.7 mp -96.38 124.26 40.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 152.227 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 10.4 mt -121.2 134.69 63.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -160.501 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.3 m-85 -141.65 140.97 33.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 111.054 179.603 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -104.89 158.45 16.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.283 -177.221 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -152.98 137.18 16.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 110.407 176.593 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 20.8 p -104.2 -9.27 18.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.399 174.617 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 4.5 p30 -115.4 22.28 13.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.368 -164.605 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 101' ' ' HIS . . . . . 0.438 ' O ' ' C ' ' A' ' 102' ' ' TYR . 0.4 OUTLIER 73.79 63.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.589 166.055 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.438 ' C ' ' O ' ' A' ' 101' ' ' HIS . 3.9 p90 23.73 70.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 110.965 -162.476 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.36 -51.79 3.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 158.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 27.8 p -135.76 170.79 15.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.382 173.443 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -140.21 152.4 45.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -165.387 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 80.7 m -137.39 133.36 34.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.396 167.656 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 29.7 ttp180 -66.98 136.03 54.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -179.807 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.829 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -97.25 -42.63 11.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.292 -178.981 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 109' ' ' ARG . . . . . 0.401 ' N ' HD12 ' A' ' 108' ' ' ILE . 4.4 ttm-85 . . . . . 0 C--O 1.25 1.126 0 CA-C-O 117.0 -1.476 . . . . 0.0 110.277 177.747 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 66.1 mt . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 48.4 p-10 -159.32 41.26 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -176.311 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 42.5 p -117.98 171.64 7.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 -177.205 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 79.2 m-85 -61.85 -52.27 64.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 -175.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 27.3 m-20 -76.25 -26.04 55.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.341 -172.789 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -77.29 -50.86 6.43 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 -176.022 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 54.0 t -59.64 -39.44 79.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.488 0.757 . . . . 0.0 109.297 175.567 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.98 -36.67 75.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.333 -177.809 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.52 -43.66 80.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 -175.095 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 -62.12 -39.16 91.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 111.02 -177.77 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -55.42 -55.88 26.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 176.684 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 28.4 mm -54.95 -45.88 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 -178.87 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.2 ttt85 -66.64 -67.1 0.48 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -168.948 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 35.6 m-85 -95.92 -4.79 42.83 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.133 . . . . 0.0 110.961 -167.084 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 62.7 tttt 73.88 30.82 1.28 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 175.334 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 22.2 ptt-85 -167.45 171.71 10.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.304 176.202 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.3 mt -67.88 165.49 31.31 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 176.839 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 164.9 32.47 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.515 1.797 . . . . 0.0 111.007 167.667 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.3 t70 -90.3 3.34 53.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 -167.05 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 38.3 p-10 -80.83 -16.06 54.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.448 1.093 . . . . 0.0 109.319 178.279 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 13.5 m-30 -101.57 115.04 29.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 110.977 177.513 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 11.5 pt -92.42 176.87 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 109.291 173.005 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 p -93.73 172.5 8.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.138 . . . . 0.0 110.403 179.252 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 22.2 mmtm -55.05 -50.15 69.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 174.679 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.3 m -57.85 -34.58 69.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 -170.279 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 15.5 mm100 -69.86 -48.45 58.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 -177.387 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.61 -46.48 84.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 179.036 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.29 -40.88 98.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 110.039 -174.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.32 -37.47 87.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.277 -179.069 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.8 mt -71.51 -20.07 62.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.095 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.76 11.52 11.25 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 168.301 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.9 t90 -59.84 142.97 52.45 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 172.768 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 22.0 t -130.21 137.37 56.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 171.496 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -86.76 57.17 4.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -176.059 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -179.0 -50.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.115 . . . . 0.0 109.939 -173.609 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -84.48 -57.11 3.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 -170.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -127.78 140.81 12.09 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.475 1.11 . . . . 0.0 111.0 -169.21 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -70.35 166.69 19.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 0.781 . . . . 0.0 109.307 -179.861 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.0 tp -68.89 -58.76 3.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 -165.926 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -54.06 -28.56 39.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -167.205 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -58.51 -49.45 77.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 110.292 -176.487 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 72.0 t -94.28 -34.95 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 -170.309 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.03 86.07 55.61 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.113 . . . . 0.0 109.314 178.688 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 156.95 43.01 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.511 1.795 . . . . 0.0 111.013 -174.907 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 77.82 0.31 74.35 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.526 1.141 . . . . 0.0 111.025 174.163 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.5 mptt -128.55 135.77 49.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 0.766 . . . . 0.0 109.301 -159.745 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 3.6 m -114.74 -179.84 3.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 110.008 164.907 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 33.2 mm -91.07 151.58 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 172.102 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -176.13 166.55 37.73 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.479 1.112 . . . . 0.0 110.932 160.933 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 92.8 9.59 60.96 Favored Glycine 0 CA--C 1.53 1.027 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 -177.856 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 58.5 m-20 -84.64 157.67 21.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 0.752 . . . . 0.0 109.275 177.091 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.2 t -80.64 143.61 12.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -175.054 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' PHE . . . . . 0.497 ' CD1' HG11 ' A' ' 88' ' ' VAL . 65.0 t80 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.094 . . . . 0.0 111.002 -173.544 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.5 mt . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.186 0 O-C-N 124.491 1.785 . . . . 0.0 110.982 -176.192 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.9 ttm180 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.2 m -100.38 158.74 15.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.377 -171.225 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 68.1 m95 -128.23 146.08 50.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 108.008 175.78 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 25.3 mtt180 -137.07 151.1 48.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.305 174.082 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.3 pt-20 -112.91 168.86 9.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -176.557 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.61 153.25 22.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 174.873 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 37.7 m-20 -75.49 144.05 42.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.268 -173.807 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 44.7 mm -120.59 126.4 75.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.36 174.07 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 14.5 m120 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -174.363 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -76.17 116.08 16.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -172.087 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 94.1 mtt180 -146.78 150.23 34.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 110.342 -171.544 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.6 tp -111.67 133.17 54.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 0.0 109.327 172.292 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 88' ' ' VAL . . . . . 0.497 HG11 ' CD1' ' A' ' 55' ' ' PHE . 3.5 t -124.1 124.43 68.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -174.23 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 46.3 p90 -130.31 148.53 52.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 111.02 -173.831 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -90.2 179.65 5.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 -173.807 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 4.7 m -64.21 -46.0 85.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.035 -178.575 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 16.6 p-10 -93.8 15.28 16.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 109.291 -178.475 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 27.5 m95 73.38 50.87 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 108.03 160.251 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -97.13 122.68 40.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 109.313 158.315 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 53.3 mt -116.3 134.3 60.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.302 -157.039 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 68.9 m-85 -137.98 150.12 46.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 178.375 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -112.62 154.58 25.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -178.761 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 t -150.88 130.4 13.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 110.421 173.237 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 12.3 p -95.08 -15.29 23.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 110.395 174.342 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -115.28 8.61 15.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 -159.716 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 66.2 t60 62.75 93.97 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.573 172.43 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 24.3 m-85 59.47 21.91 10.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.976 160.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.54 -60.74 1.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.315 177.864 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 24.9 p -135.77 166.87 22.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 110.413 176.029 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 57.3 m-85 -140.28 156.71 46.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.997 -176.18 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 57.9 m -140.92 132.87 27.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 110.397 170.787 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 31.5 ttp180 -72.07 138.68 48.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.264 -177.003 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.804 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -108.37 -37.75 3.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 176.938 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 53.9 ttt85 . . . . . 0 C--O 1.251 1.135 0 CA-C-O 117.01 -1.471 . . . . 0.0 110.319 161.977 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 73.3 mt . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -159.23 39.44 0.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.326 -167.877 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 75.5 p -123.48 163.05 21.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 110.364 175.941 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -61.57 -48.26 81.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 111.018 -175.2 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -72.51 -37.05 68.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.279 -178.884 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.28 -51.7 36.35 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.492 1.12 . . . . 0.0 110.998 -171.779 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 71.4 t -66.15 -41.16 88.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 0.756 . . . . 0.0 109.293 -178.653 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.35 -44.24 65.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.314 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.9 -42.33 81.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 -178.398 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 34.1 t80 -67.53 -30.87 70.64 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 111.012 -170.26 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -56.37 -58.95 5.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 176.043 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -64.06 -36.39 76.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -172.617 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.0 ttm-85 -70.1 -64.7 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 110.28 -173.079 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 92.2 m-85 -92.35 -3.39 55.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 111.016 -170.519 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 20.4 mtmm 64.26 37.85 8.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 175.081 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.9 ptt-85 -168.81 175.94 5.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.313 170.122 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 56.2 mt -69.42 164.72 46.93 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.296 165.504 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 164.29 33.6 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.467 1.772 . . . . 0.0 110.968 164.668 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 35.7 t70 -90.31 3.75 52.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -166.851 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 35.9 p-10 -79.51 -8.14 58.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.276 179.334 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.3 m-30 -104.11 116.72 32.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.957 175.197 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.565 HD12 ' HB3' ' A' ' 28' ' ' GLN . 12.5 pt -90.06 169.54 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.256 168.587 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -85.17 164.89 17.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 110.393 178.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 59.6 mttm -52.96 -52.82 56.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 173.147 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.0 m -55.96 -30.49 61.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 110.033 -170.369 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.565 ' HB3' HD12 ' A' ' 24' ' ' ILE . 1.5 tt0 -68.79 -59.88 2.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.489 1.118 . . . . 0.0 110.302 178.678 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.94 -42.47 62.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -178.777 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -68.85 -38.97 80.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 109.989 -171.282 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.48 -37.48 75.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 178.659 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 40.0 mt -75.08 -18.21 60.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -177.126 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.48 28.31 3.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.437 1.086 . . . . 0.0 110.984 170.481 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' TRP . . . . . 0.408 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 24.1 t90 -81.79 132.35 35.28 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 171.826 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 14.6 t -104.91 -20.6 5.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -163.371 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ALA . . . . . 0.408 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 61.44 40.36 14.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.321 -175.732 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 30.5 t -165.32 -55.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 110.011 178.005 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.1 ptpt -130.79 150.45 51.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 176.046 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 71.65 102.2 0.06 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 110.951 -168.326 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -66.01 166.78 10.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 0.759 . . . . 0.0 109.302 -172.138 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.9 tp -64.86 -59.32 4.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -170.11 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.87 -30.63 24.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.275 -169.754 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -61.71 -45.4 94.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.324 -177.385 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 77.3 t -85.16 -45.51 17.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -173.513 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.54 86.45 49.42 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -177.506 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 135.82 19.64 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.507 1.793 . . . . 0.0 111.004 -175.686 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 91.38 16.16 53.69 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.528 1.143 . . . . 0.0 110.989 163.427 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.71 148.72 27.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.315 173.899 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -106.25 -173.42 2.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.964 -176.572 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.1 mm -88.19 147.09 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 165.274 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 179.87 170.1 41.04 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.502 1.127 . . . . 0.0 111.029 164.652 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.44 8.13 78.1 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 176.009 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -100.12 157.28 16.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 0.758 . . . . 0.0 109.308 -177.619 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.3 t -80.32 143.89 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 -174.263 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 178.519 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.6 mt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.166 0 O-C-N 124.487 1.782 . . . . 0.0 111.011 -177.446 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 39.3 ttp180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 4.8 m -109.52 162.28 14.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.381 -179.064 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 73.6 m95 -122.67 140.58 52.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 108.0 174.287 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 97.8 mtt180 -132.95 149.65 52.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.242 177.228 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -117.06 161.6 19.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -173.542 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.01 151.12 23.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 176.052 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 16.0 m-20 -73.26 150.31 42.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 -177.552 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.494 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 15.1 mm -120.03 155.44 22.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.268 168.197 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 76' ' ' ASN . . . . . 0.494 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 65.1 m-80 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.308 -178.679 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -82.59 106.72 14.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.131 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 32.1 mtp85 -138.48 161.93 35.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.325 -173.522 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.2 tt -126.73 134.79 50.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.323 170.773 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 9.1 t -127.04 126.61 68.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 -176.502 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 53.4 p90 -130.25 144.91 51.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 111.01 -173.439 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 86.6 p -91.98 171.47 9.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.985 -173.927 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 13.8 m -58.09 -47.13 84.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.99 -179.224 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 56.5 p30 -94.54 20.59 8.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.278 -173.858 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 40.2 m95 72.23 56.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 107.987 160.306 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.6 mp -104.93 126.93 52.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.328 157.315 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 17.4 mt -110.79 135.58 49.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 -166.247 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.8 m-85 -142.32 149.91 40.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 173.614 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.61 162.15 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.301 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.6 t -154.81 143.35 20.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.414 176.089 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 30.1 p -113.46 0.14 14.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.429 169.903 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -115.44 30.09 7.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -163.359 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 101' ' ' HIS . . . . . 0.441 ' O ' ' C ' ' A' ' 102' ' ' TYR . 35.3 t60 68.41 52.14 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.622 170.209 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.441 ' C ' ' O ' ' A' ' 101' ' ' HIS . 6.5 p90 29.12 58.89 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 111.013 -172.549 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -99.94 -49.81 4.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 165.725 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.4 p -126.41 170.86 11.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.42 167.498 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -140.19 161.09 38.47 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.457 1.098 . . . . 0.0 111.019 -172.823 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 66.8 m -139.83 134.86 32.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.36 174.264 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 22.8 ttp180 -78.25 135.19 37.51 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 110.33 -174.1 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.821 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -105.57 -39.5 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 179.606 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 44.7 ttt85 . . . . . 0 C--O 1.251 1.156 0 CA-C-O 116.982 -1.485 . . . . 0.0 110.297 168.347 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 88.4 mt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 26.7 p-10 -159.18 37.38 0.21 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.351 -172.262 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 73.4 p -120.85 165.98 14.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 110.386 176.198 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 56.4 m-85 -61.2 -47.21 87.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 111.012 -177.355 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -74.2 -38.77 63.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -177.489 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -68.4 -47.53 57.09 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -171.726 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 78.9 t -67.24 -40.69 85.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 0.769 . . . . 0.0 109.314 -179.836 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.05 -42.06 76.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.246 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.02 -43.24 96.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -179.492 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 24.0 t80 -69.15 -34.19 74.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.995 -171.561 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.4 mt -57.76 -58.37 8.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 172.687 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.4 mm -54.29 -41.11 50.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -175.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 ttm180 -71.63 -65.19 0.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.342 -171.073 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 85.5 m-85 -94.86 -5.39 45.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.022 -167.372 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 59.71 44.5 14.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 -179.202 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.1 ptp180 -165.2 173.66 11.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 110.296 168.387 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 51.0 mt -69.8 162.38 68.35 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 168.191 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 166.17 29.79 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.499 1.789 . . . . 0.0 111.024 166.2 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -90.35 3.72 52.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -167.695 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 23.2 p-10 -80.68 -7.72 59.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.377 -178.723 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.0 m-85 -104.0 127.64 51.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 111.036 177.207 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.4 pt -101.2 164.77 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.24 169.512 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -86.0 164.35 17.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.426 179.494 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 5.6 mtpm? -54.88 -47.91 73.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 109.25 176.101 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.1 m -59.15 -32.64 70.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 110.049 -174.224 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -68.9 -59.4 3.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.293 179.061 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.96 -42.42 48.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.867 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -65.58 -40.06 92.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 110.041 -173.526 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.63 -36.52 78.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 178.723 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 67.7 mt -74.69 -18.03 60.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -178.398 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.82 10.73 12.07 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.555 1.159 . . . . 0.0 110.986 168.053 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -60.62 142.98 54.96 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.999 -1.112 . . . . 0.0 107.999 173.694 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 31.2 t -128.69 141.14 47.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 170.781 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -87.44 52.55 2.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -172.28 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.1 m -179.21 -57.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.983 -173.789 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.0 tpmt? -79.75 -54.28 6.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.339 -167.176 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -120.18 136.47 11.61 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.128 . . . . 0.0 111.017 -174.85 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -70.89 165.64 22.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 0.747 . . . . 0.0 109.333 179.043 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 17.7 tp -69.52 -59.87 2.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -164.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.1 -26.82 40.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 -166.444 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.4 tm-20 -59.18 -47.42 85.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 -178.078 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 93.1 t -92.72 -43.73 13.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.294 -171.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.2 86.6 53.59 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.282 -176.59 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.9 155.56 43.41 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.498 1.789 . . . . 0.0 111.021 -177.264 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 94.37 -5.25 70.81 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.522 1.139 . . . . 0.0 110.994 160.873 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 6.2 mptt -137.22 167.26 21.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 0.767 . . . . 0.0 109.291 -174.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -119.56 -173.37 2.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 110.014 168.489 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 39.4 mm -87.14 144.16 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 166.934 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -175.37 165.03 35.73 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.468 1.105 . . . . 0.0 110.988 167.175 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.61 13.31 67.74 Favored Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 -175.104 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 46.8 m-20 -81.1 148.49 29.61 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 0.771 . . . . 0.0 109.3 170.716 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 96.4 t -80.56 140.42 16.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 109.32 178.838 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 77.2 t80 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 110.983 -169.698 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 3.9 mt . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.178 0 O-C-N 124.503 1.791 . . . . 0.0 111.015 -176.448 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 19.9 tpp180 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.338 -0.245 . . . . 0.0 110.338 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.1 m -94.99 156.09 16.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.369 178.801 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 77.8 m95 -134.63 143.08 47.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.127 . . . . 0.0 108.04 -172.959 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 77.9 mtp180 -139.17 151.8 46.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.34 172.638 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -123.92 163.18 21.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 110.325 -170.513 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.24 156.93 33.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.556 1.16 . . . . 0.0 109.281 176.314 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 57.8 m-20 -79.46 149.97 31.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -175.753 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.402 ' O ' ' O ' ' A' ' 76' ' ' ASN . 13.0 mm -121.62 128.28 75.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 171.326 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 76' ' ' ASN . . . . . 0.402 ' O ' ' O ' ' A' ' 75' ' ' ILE . 3.1 m120 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.334 179.388 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -114.65 105.91 13.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 -169.912 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.6 mtt180 -140.7 150.89 44.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 -162.474 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 7.5 tp -104.98 139.21 40.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 170.57 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 21.7 t -129.51 121.51 53.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 179.53 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.9 p90 -130.2 150.93 51.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 111.013 -171.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 54.6 p -91.92 176.7 6.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 -173.776 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.1 m -55.49 -48.2 74.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.046 178.708 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 17.4 p-10 -97.05 20.01 11.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 -173.161 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.6 m95 68.59 52.08 0.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 166.022 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -96.13 121.38 37.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 157.529 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.4 mt -115.27 134.42 58.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -154.349 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 69.3 m-85 -139.45 151.38 46.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 111.003 175.408 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 57.7 pttt -115.97 157.68 24.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 176.092 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 6.0 t -151.54 134.79 15.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 0.0 110.362 171.565 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 24.9 p -99.68 -9.25 23.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 110.363 174.416 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -108.4 -2.74 18.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 109.332 -168.783 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 66.6 t-80 58.53 84.77 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.604 -178.928 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 29.9 t80 60.12 40.44 18.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.939 162.78 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.53 -57.21 2.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 151.654 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 35.1 p -137.86 171.49 14.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.394 178.132 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.5 m-85 -140.18 169.11 18.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.992 -178.651 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 44.2 m -137.16 132.41 33.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 110.409 169.035 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 48.0 ttp180 -85.2 119.97 26.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 110.286 -176.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.549 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -111.81 -23.28 4.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 -173.342 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 109' ' ' ARG . . . . . 0.549 ' N ' HD13 ' A' ' 108' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.108 0 CA-C-O 116.984 -1.484 . . . . 0.0 110.281 -177.833 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 67.5 mt . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.2 p30 -159.25 36.84 0.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -168.56 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.0 p -121.05 166.47 13.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.39 176.179 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 57.3 m-85 -63.02 -48.63 77.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 111.039 -177.435 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -71.22 -39.31 71.8 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.421 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.91 -50.79 44.6 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.509 1.131 . . . . 0.0 111.002 -170.789 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 68.0 t -66.88 -40.01 84.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.497 0.763 . . . . 0.0 109.311 -177.412 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.32 -43.43 78.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.29 178.96 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.34 -40.49 89.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.303 -177.41 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -68.51 -35.58 77.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 111.0 -174.337 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.5 mt -57.22 -58.9 6.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.451 1.094 . . . . 0.0 109.304 171.88 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.9 mm -54.1 -40.49 46.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 -174.076 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 27.9 ttt180 -72.58 -67.37 0.56 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 -173.046 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 77.5 m-85 -91.84 -7.16 50.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.997 -166.572 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 53.1 mtmt 59.98 46.15 11.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.148 . . . . 0.0 109.292 -178.902 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.6 ptt180 -164.04 175.09 10.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 110.307 167.162 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 59.0 mt -74.59 164.03 64.15 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.32 167.174 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 166.16 29.81 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.567 1.825 . . . . 0.0 111.029 165.544 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -90.19 5.29 47.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 -167.441 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -83.23 -1.84 54.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 178.14 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.0 m-85 -112.96 126.31 55.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 172.922 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 28.4 pt -105.02 164.51 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 168.165 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.66 163.51 21.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.394 -178.164 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -50.96 -46.36 61.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 109.34 174.868 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 38.6 m -58.16 -38.74 77.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.967 -171.929 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 70.1 mm-40 -69.49 -47.24 64.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -176.249 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -60.6 -42.19 96.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.28 -39.13 78.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.945 -172.196 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.34 -38.81 74.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 0.0 109.323 176.714 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 44.1 mt -75.09 -18.05 60.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -177.308 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.82 13.89 9.04 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.517 1.136 . . . . 0.0 110.982 167.218 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.5 t90 -64.42 143.87 57.59 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 172.429 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 17.4 t -130.58 143.16 41.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.292 168.189 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -83.89 60.33 5.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.068 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 179.68 -48.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.982 -174.751 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.1 tppp? -128.27 133.77 48.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 -177.611 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 75.74 99.48 0.13 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.461 1.101 . . . . 0.0 111.017 -177.253 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.1 p-10 -61.62 164.63 5.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 0.0 109.311 -177.768 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.4 tp -64.98 -60.09 3.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.276 -166.761 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -52.19 -29.54 22.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -167.851 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 tm-20 -60.62 -46.93 88.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.267 -177.017 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 85.8 t -89.94 -42.35 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -171.919 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -134.79 86.86 32.16 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -175.301 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 149.69 37.04 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.476 1.777 . . . . 0.0 110.992 -174.287 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 99.96 -5.43 57.94 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.475 1.11 . . . . 0.0 111.034 160.055 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 6.0 mptt -136.88 160.33 39.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 0.746 . . . . 0.0 109.32 -176.283 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.1 m -113.52 -174.96 2.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.98 167.187 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 43.3 mm -86.17 141.38 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 173.311 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -177.77 168.31 39.71 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 0.0 110.976 168.566 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.89 12.06 69.26 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 177.926 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -99.97 167.85 10.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 0.757 . . . . 0.0 109.313 179.219 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.0 t -80.51 143.99 11.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -171.113 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' PHE . . . . . 0.417 ' CE2' HD12 ' A' ' 62' ' ' LEU . 65.2 t80 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.967 -176.667 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 62' ' ' LEU . . . . . 0.417 HD12 ' CE2' ' A' ' 55' ' ' PHE . 1.5 mt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.359 1.123 0 O-C-N 124.494 1.786 . . . . 0.0 110.955 -175.251 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 37.4 ttm180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -145.92 145.38 30.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 110.355 161.07 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.2 m95 -128.06 143.36 51.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 108.05 -174.421 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 76.0 mtt85 -136.98 141.26 42.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 -175.784 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -108.45 161.11 15.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -170.347 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -160.25 151.99 19.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 175.056 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 94.0 m-20 -78.28 150.03 33.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -179.552 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.433 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 13.5 mm -118.52 137.37 52.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 168.106 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 76' ' ' ASN . . . . . 0.433 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 2.0 m120 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 175.027 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -71.95 106.04 4.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 109.333 -175.899 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 38.1 mtp180 -138.14 160.04 40.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.318 -170.838 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.6 tt -125.53 135.76 52.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 169.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 4.8 t -126.11 127.21 70.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.091 . . . . 0.0 109.263 -178.321 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -130.08 143.25 50.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 111.006 -173.485 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 21.5 p -91.67 174.14 7.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 110.016 -175.834 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 28.5 m -70.06 -34.27 72.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 110.01 -178.006 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -93.78 12.65 24.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 38.9 m95 70.78 51.51 0.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 107.998 166.07 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 11.6 mt -95.9 124.39 39.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 156.944 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 17.9 mt -115.44 132.16 65.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.258 -166.122 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 73.9 m-85 -141.39 151.36 43.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 111.003 173.151 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.13 162.13 19.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.243 176.697 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.5 t -156.01 131.0 9.23 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.393 178.806 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 11.4 p -98.85 -4.88 32.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.336 171.753 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -115.3 30.61 7.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -161.34 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 101' ' ' HIS . . . . . 0.444 ' O ' ' C ' ' A' ' 102' ' ' TYR . 9.3 t-80 69.16 51.91 0.51 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.451 1.094 . . . . 0.0 109.608 167.451 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.444 ' C ' ' O ' ' A' ' 101' ' ' HIS . 5.2 p90 29.5 59.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.965 -172.43 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.18 -53.21 3.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.143 . . . . 0.0 109.278 162.643 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.0 p -124.07 170.7 10.42 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 110.386 169.555 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.5 m-85 -140.19 163.72 31.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.969 -171.346 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 44.4 m -138.73 134.55 33.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 110.425 171.816 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 23.0 ttm105 -77.49 129.62 35.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.279 -177.571 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.783 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.3 OUTLIER -105.04 -39.02 4.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -175.624 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 109' ' ' ARG . . . . . 0.54 ' C ' ' O ' ' A' ' 108' ' ' ILE . 18.4 ptt180 . . . . . 0 C--O 1.25 1.081 0 CA-C-O 117.013 -1.47 . . . . 0.0 110.295 166.109 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 11.4 mm . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 39.9 p-10 -159.08 38.55 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 -163.536 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.4 p -130.46 159.64 36.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.441 174.548 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 72.1 m-85 -62.13 -49.0 77.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.993 -170.837 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -74.91 -29.9 61.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.812 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.55 -54.84 23.72 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.507 1.13 . . . . 0.0 110.996 -174.857 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.0 t -61.01 -43.09 95.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.501 0.766 . . . . 0.0 109.284 176.893 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.96 -33.1 66.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.145 . . . . 0.0 109.287 -176.332 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -74.68 -39.43 62.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -174.601 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.4 m-85 -69.23 -31.82 70.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 111.019 -175.603 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -53.45 -54.95 29.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 170.156 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.8 mm -58.7 -44.21 89.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.325 -178.632 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.5 ttm-85 -76.87 -63.05 1.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 110.311 -161.875 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -90.58 -1.36 57.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.989 -173.251 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 70.0 mmtt 65.71 34.88 7.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 109.246 179.444 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 13.1 ptt-85 -171.2 170.95 5.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.1 . . . . 0.0 110.265 170.1 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 63.7 mt -56.33 165.72 1.43 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.311 166.154 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 164.44 33.34 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.539 1.81 . . . . 0.0 110.964 166.216 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.4 t70 -90.42 2.69 55.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -166.923 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 34.9 p-10 -80.75 -8.21 59.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 -179.455 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 19.1 m-85 -104.92 125.22 50.7 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 111.001 173.458 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.2 pt -103.01 173.62 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.323 168.348 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 p -88.2 166.99 13.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 110.41 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 57.1 mttm -56.62 -42.51 78.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.335 176.812 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.1 m -59.49 -36.98 77.09 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 110.026 -174.92 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 16.1 mm100 -75.06 -45.24 42.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.103 . . . . 0.0 110.276 -174.115 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -52.53 -45.53 66.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.331 172.938 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.73 -39.93 94.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.019 -174.461 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.5 -37.38 83.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.122 . . . . 0.0 109.308 178.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 45.2 mt -73.08 -18.9 61.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 -178.844 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.91 12.76 9.83 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.563 1.165 . . . . 0.0 111.006 167.061 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 23.4 t90 -59.89 143.56 51.1 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.017 -1.105 . . . . 0.0 108.017 168.359 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 25.4 t -126.75 140.41 49.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 170.751 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -84.95 59.27 5.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -178.075 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 30.2 t -171.75 -53.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 0.0 110.047 -177.046 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.4 mttp -129.36 150.01 50.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.358 179.334 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 75.01 111.17 0.09 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 -177.367 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.2 p-10 -69.48 165.83 20.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 0.751 . . . . 0.0 109.281 -177.44 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.4 tp -68.67 -59.02 3.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 0.0 109.316 -167.114 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.37 -29.04 32.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.106 . . . . 0.0 109.25 -168.604 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 16.6 tp10 -57.7 -50.03 74.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.322 -177.805 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 60.9 t -94.65 -31.58 4.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.257 -167.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.3 86.25 57.05 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 174.285 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 148.54 35.54 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.521 1.8 . . . . 0.0 110.999 -175.733 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.4 -0.52 63.9 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 111.006 178.061 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.4 mptt -126.97 120.91 30.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 0.739 . . . . 0.0 109.299 -162.714 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -100.86 -176.66 3.24 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.015 172.544 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 31.5 mm -86.52 150.39 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.31 166.296 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.89 160.47 25.58 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 165.028 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 84.11 8.86 83.24 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 176.137 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -96.05 152.86 18.14 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 0.786 . . . . 0.0 109.333 178.862 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 47.2 t -80.35 137.71 21.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 109.27 -171.262 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.51 1.131 . . . . 0.0 111.014 -179.066 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.5 mt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.195 0 O-C-N 124.491 1.785 . . . . 0.0 110.988 -178.432 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.7 ttm180 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 19.5 m -106.19 159.35 16.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.415 -179.741 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 52.9 m95 -126.77 136.98 53.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 107.964 -169.399 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 31.3 mtt180 -121.86 147.65 45.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 110.305 171.036 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -106.55 162.33 13.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -178.93 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.27 147.54 20.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.295 174.847 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 27.2 m-20 -78.01 142.77 38.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -168.15 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 20.9 mm -121.69 141.45 42.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 173.363 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.2 m120 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.257 176.326 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -78.78 112.46 15.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 -172.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.3 mtt180 -141.61 158.93 43.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 110.327 -170.395 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.1 tt -123.53 133.26 54.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 173.227 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.1 t -119.93 133.76 65.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 -174.382 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.8 p90 -130.05 142.81 50.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.993 179.374 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 88.3 p -89.56 174.9 7.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.975 -169.78 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 15.5 m -59.23 -51.93 67.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.02 176.784 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 29.6 p30 -91.34 13.37 17.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 -176.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 93' ' ' TRP . . . . . 0.676 ' CZ2' HD11 ' A' ' 95' ' ' ILE . 69.3 t-105 71.95 72.31 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 107.994 156.423 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.4 mt -119.4 143.74 47.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.335 151.172 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 95' ' ' ILE . . . . . 0.676 HD11 ' CZ2' ' A' ' 93' ' ' TRP . 2.4 mt -108.7 135.15 48.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 -167.464 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -139.52 158.65 43.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 111.047 168.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.07 163.01 18.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 176.861 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 10.0 t -155.54 136.3 13.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.403 171.197 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 21.6 p -108.93 -3.65 17.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.364 176.738 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -115.2 9.3 15.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 -165.326 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 75.1 t60 56.82 78.68 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.58 178.456 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 48.8 t80 55.68 41.64 30.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.459 1.099 . . . . 0.0 110.971 165.428 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.2 -54.0 2.99 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.302 161.4 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 27.9 p -137.93 171.45 14.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.401 175.751 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.8 m-85 -140.04 163.01 33.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 175.752 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 96.9 m -137.61 136.57 37.64 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.552 1.158 . . . . 0.0 110.401 169.83 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 10.8 ttp180 -78.35 124.02 27.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.329 175.932 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.421 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -105.85 -22.95 4.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -171.786 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 109' ' ' ARG . . . . . 0.421 ' HB3' HD12 ' A' ' 95' ' ' ILE . 27.1 ttm180 . . . . . 0 C--O 1.25 1.128 0 CA-C-O 116.954 -1.498 . . . . 0.0 110.312 176.261 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 47.0 mt . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 3.5 p30 -159.3 33.57 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.311 -168.421 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 59.3 p -120.38 166.5 13.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.418 -173.025 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 78.3 m-85 -61.74 -50.59 71.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 111.056 -177.556 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -70.73 -35.6 72.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.12 . . . . 0.0 109.294 -177.461 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -71.54 -48.73 28.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.541 1.151 . . . . 0.0 110.982 -170.72 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 70.5 t -64.86 -39.25 85.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.487 0.757 . . . . 0.0 109.314 176.308 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.28 -35.18 73.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 109.31 179.51 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -45.24 86.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 109.319 -176.828 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 6.5 m-85 -57.96 -42.94 86.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 111.0 178.479 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.75 -57.15 13.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 178.189 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 7.1 mm -54.7 -46.23 73.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -175.814 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.6 ttm180 -75.02 -63.52 1.25 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.282 -166.153 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 95.2 m-85 -89.82 -4.21 57.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -170.308 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.5 tttp 73.35 29.44 1.65 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 174.056 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 17.1 ptt180 -172.22 171.49 4.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.283 175.716 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 39.6 mt -60.91 167.03 3.91 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.334 173.291 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 165.9 30.34 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.485 1.781 . . . . 0.0 110.99 161.203 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.9 t70 -90.14 4.02 51.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -166.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 25.5 p-10 -74.12 -17.82 60.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 109.285 177.63 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 57.2 m-85 -94.93 121.27 36.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 111.004 178.678 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 28.0 pt -104.37 167.59 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 161.47 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -84.68 164.23 18.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 110.387 -176.702 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 49.3 mttp -52.63 -43.57 65.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 176.365 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.7 m -59.88 -39.5 85.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 -173.786 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 48.1 mm-40 -73.88 -43.13 59.47 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 110.299 -174.638 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -56.51 -44.9 81.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 175.148 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.4 -40.29 93.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 110.012 -173.845 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.72 -38.71 78.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.489 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 37.3 mt -75.0 -17.78 60.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -176.098 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.43 29.82 2.61 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 170.232 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' TRP . . . . . 0.455 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 26.6 t90 -84.98 132.32 34.36 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 174.852 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 21.5 t -104.45 -27.05 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 -162.055 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' ALA . . . . . 0.455 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 66.1 29.78 9.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.274 176.372 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 28.0 t -166.81 -56.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.957 179.887 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 62.9 tttm -129.98 74.31 1.58 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 177.791 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 155.19 102.78 0.2 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.511 1.132 . . . . 0.0 110.991 -175.812 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.0 p-10 -72.62 166.05 23.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 0.778 . . . . 0.0 109.334 -172.87 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.9 tp -73.55 -57.52 3.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.329 -166.607 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.97 -28.28 36.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 109.267 -167.642 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.0 tt0 -53.83 -48.72 69.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.323 -177.428 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -109.57 -26.11 3.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 -164.78 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.77 86.52 52.25 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 171.576 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 147.48 33.98 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.471 1.774 . . . . 0.0 110.973 -175.554 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 69.24 15.09 69.64 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.501 1.125 . . . . 0.0 111.018 175.469 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.4 mptp? -125.03 153.08 43.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 0.748 . . . . 0.0 109.326 -168.006 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 24.3 m -134.07 172.84 12.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 173.486 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 38.1 mm -88.17 132.84 32.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 174.487 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -174.19 164.39 35.57 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.518 1.136 . . . . 0.0 111.008 168.147 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 88.66 10.82 66.85 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 173.714 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -89.92 162.58 15.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 0.777 . . . . 0.0 109.299 175.238 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 99.3 t -80.58 142.56 13.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 178.463 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 110.964 177.655 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.152 0 O-C-N 124.525 1.802 . . . . 0.0 110.993 -174.789 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 48.2 ttp180 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.316 -0.253 . . . . 0.0 110.316 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.3 m -94.99 156.26 16.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 -174.856 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.9 m95 -132.87 142.44 48.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.463 1.102 . . . . 0.0 108.067 -178.608 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 91.0 mtt-85 -132.7 149.11 52.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 -179.207 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -114.73 165.64 12.59 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.462 1.101 . . . . 0.0 110.3 -174.535 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -160.01 150.5 18.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 174.194 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 19.3 m-20 -68.51 146.78 52.81 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -175.562 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 22.4 mm -123.41 138.14 54.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.328 166.67 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.6 m120 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.243 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -87.24 130.46 34.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.293 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.1 mtt85 -135.42 152.72 51.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.085 . . . . 0.0 110.345 -174.0 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 8.4 tp -111.49 124.69 52.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.342 162.526 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 13.0 t -124.39 117.53 50.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -171.288 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 42.0 p90 -130.2 154.38 47.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.987 -168.079 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 41.6 p -90.0 -179.5 5.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.979 -171.518 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 66.0 m -70.05 -37.37 75.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.96 -179.433 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -97.42 13.83 28.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.568 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 34.1 m95 74.07 49.01 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 107.964 160.793 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.2 mt -93.58 122.55 36.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 158.587 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 19.7 mt -111.91 133.3 58.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -159.676 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 62.4 m-85 -140.82 152.72 45.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 177.4 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 17.5 ptmt -116.27 158.85 22.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -177.833 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.5 t -152.09 147.65 26.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.4 170.871 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 8.8 p -122.35 3.07 9.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.577 1.173 . . . . 0.0 110.416 166.505 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -115.5 33.82 5.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -162.389 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 101' ' ' HIS . . . . . 0.452 ' O ' ' C ' ' A' ' 102' ' ' TYR . 17.4 t-80 65.2 50.43 1.8 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.572 174.486 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.452 ' C ' ' O ' ' A' ' 101' ' ' HIS . 8.4 p90 29.08 57.81 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.968 -172.315 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -96.18 -47.21 6.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 167.813 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 13.6 p -129.69 167.83 17.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.409 170.713 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.6 m-85 -140.28 162.44 35.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 111.007 -176.625 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 48.4 m -141.43 139.28 33.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 0.0 110.403 169.69 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 17.9 ttm180 -69.16 137.01 52.98 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 110.357 179.807 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.817 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -96.13 -41.68 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.1 . . . . 0.0 109.3 -179.678 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 15.8 ptm180 . . . . . 0 C--O 1.25 1.092 0 CA-C-O 116.992 -1.48 . . . . 0.0 110.32 175.293 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 4.8 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 24.4 p-10 -159.26 38.88 0.21 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 -166.264 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 53.8 p -133.2 154.76 50.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 110.4 174.386 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 80.3 m-85 -62.29 -48.4 80.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 111.0 -173.605 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -69.33 -37.94 77.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.903 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.98 -54.79 19.54 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.502 1.126 . . . . 0.0 111.033 -171.189 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.9 t -63.86 -40.8 90.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 0.757 . . . . 0.0 109.356 -179.24 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.78 -41.42 77.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.706 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.58 -38.66 87.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.311 -177.369 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 31.0 t80 -70.08 -34.14 72.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 0.0 111.013 -175.928 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.64 -56.46 21.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 171.946 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.1 mm -54.74 -41.11 54.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 109.342 -177.428 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 20.6 ttt85 -68.74 -66.12 0.61 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.295 -172.0 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 5.8 m-30 -91.83 -4.91 54.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 -168.153 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 61.06 37.79 17.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 -178.025 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.9 ptp180 -168.69 173.32 7.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.28 169.146 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.0 mt -69.77 165.81 38.09 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 172.883 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 165.82 30.57 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 111.046 162.582 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.8 t70 -90.21 4.42 50.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 109.343 -167.314 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 28.2 p-10 -75.04 -17.09 60.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 178.012 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 53.9 m-85 -95.27 116.3 28.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.978 179.353 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 15.7 pt -92.61 168.96 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 165.209 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -89.27 167.91 12.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.415 178.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.1 mtpm? -54.67 -41.2 69.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 175.542 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 39.6 m -59.44 -39.96 85.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.028 -171.881 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 54.4 mm-40 -74.01 -42.43 60.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -174.517 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.19 -44.61 83.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 175.257 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.06 -41.04 91.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.095 . . . . 0.0 109.989 -173.852 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.95 -38.88 76.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 109.337 -178.783 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.6 mt -73.43 -24.56 60.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -177.04 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.75 36.94 1.21 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.509 1.131 . . . . 0.0 110.987 174.022 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 20.4 t90 -85.17 134.06 34.18 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 172.552 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 17.3 t -104.31 -21.75 5.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -161.338 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 62.69 33.74 15.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 177.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 26.5 t -164.85 -64.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.987 177.951 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 60.4 mtpt -94.0 -70.02 0.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 109.319 -173.454 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -71.7 120.75 8.31 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.468 1.105 . . . . 0.0 111.015 179.105 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -73.38 169.28 17.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.327 -179.432 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.8 tp -72.3 -61.25 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 -166.043 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.15 -22.06 49.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.273 -165.778 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.0 tt0 -55.71 -57.03 13.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.294 176.97 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 3.0 p -99.05 -27.6 3.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 109.296 -164.568 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.11 85.96 58.37 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 173.038 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 137.12 21.37 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.464 1.771 . . . . 0.0 111.031 -177.689 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 82.41 26.83 45.86 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.426 1.078 . . . . 0.0 111.029 164.948 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.52 163.78 38.9 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.538 0.787 . . . . 0.0 109.33 171.551 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.9 m -131.0 -178.88 5.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 0.0 109.963 178.259 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 28.7 mm -87.04 133.17 30.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 175.926 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -173.51 162.19 33.12 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.535 1.147 . . . . 0.0 110.99 168.639 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.02 9.06 68.2 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.478 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -97.02 152.93 18.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 0.746 . . . . 0.0 109.288 -179.165 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.6 t -80.6 149.96 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -165.713 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 12.1 t80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 111.03 -173.237 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 2.9 mt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.183 0 O-C-N 124.454 1.765 . . . . 0.0 111.014 -175.956 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 25.5 ttp180 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.4 m -94.75 161.49 14.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.415 -160.912 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 81.7 m95 -131.19 142.77 50.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 107.975 173.149 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 67.1 mtt85 -140.14 144.3 36.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.273 177.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 9.7 pt-20 -107.84 163.11 13.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 110.296 -177.314 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.63 151.1 23.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.264 175.579 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 69.9 m-20 -72.09 144.79 48.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.127 . . . . 0.0 109.313 -177.154 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.2 mm -124.06 142.64 40.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 166.164 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 80.4 m-20 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.291 176.114 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -67.79 119.65 12.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 177.672 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 10.8 mtm180 -145.93 160.55 41.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.278 -163.919 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.8 tt -132.3 133.3 43.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 177.595 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.5 t -119.84 127.62 75.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -171.63 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 51.8 p90 -130.2 149.54 51.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.957 -175.687 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 68.5 p -92.24 177.02 6.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.973 -178.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 33.4 m -60.1 -43.2 95.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.991 -178.84 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.9 p-10 -94.29 14.24 20.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 0.0 109.317 -176.771 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 10.6 m95 70.75 52.19 0.31 Allowed 'General case' 0 C--N 1.324 -0.509 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 165.659 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -93.72 120.86 34.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.507 1.13 . . . . 0.0 109.255 157.882 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 12.8 mt -119.92 131.15 73.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 -156.354 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 75.3 m-85 -138.75 148.69 44.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 111.016 173.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 18.4 ptpt -106.47 160.24 15.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.876 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.1 t -154.96 129.28 9.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 110.347 171.183 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 33.4 p -101.9 -3.47 27.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.418 170.692 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -115.16 10.77 16.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.313 -160.652 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 26.9 t-80 62.4 63.72 1.01 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.5 1.125 . . . . 0.0 109.589 172.812 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 56.01 44.48 25.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 170.653 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.13 -52.6 3.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 163.843 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.8 p -131.91 173.8 10.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 0.0 110.384 173.76 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -140.04 159.53 41.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 111.006 178.333 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 56.5 m -137.34 130.72 31.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.38 173.575 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 62.7 ttt180 -77.73 131.57 37.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.267 -175.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 108' ' ' ILE . . . . . 0.802 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -111.73 -37.21 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -178.5 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.4 tmt_? . . . . . 0 C--O 1.25 1.091 0 CA-C-O 116.988 -1.482 . . . . 0.0 110.297 159.592 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.317 -0.624 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.537 ' O ' HG13 ' A' ' 2' ' ' VAL . 11.3 p -146.13 57.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 168.898 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 10.3 mm -111.05 138.05 40.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -171.059 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 33.1 p-10 -159.17 43.08 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -169.148 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.1 p -118.77 165.71 13.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.427 171.18 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 53.8 m-85 -60.73 -49.27 78.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 111.024 -177.814 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -71.14 -37.86 72.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.761 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.08 -48.36 47.71 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.507 1.129 . . . . 0.0 110.963 -168.926 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 73.9 t -69.85 -40.4 78.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 0.776 . . . . 0.0 109.303 -178.667 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.56 -37.43 78.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.515 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.08 -49.1 75.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.435 1.084 . . . . 0.0 109.291 179.636 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -59.02 -41.12 86.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 110.989 -176.607 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.4 mt -57.07 -58.78 6.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 176.393 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.6 mm -54.42 -43.53 63.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 -175.036 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.92 -62.97 1.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.282 -167.081 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 41.1 m-85 -90.6 -11.61 39.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -169.597 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 28.3 ttmt 67.39 39.6 2.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 -177.468 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 19.3 ptt85 -163.79 169.46 18.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 169.785 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.6 mt -65.74 169.31 6.73 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 168.033 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 163.74 34.73 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.491 1.785 . . . . 0.0 110.994 161.199 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -90.5 2.06 56.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -166.616 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 33.8 p-10 -83.42 -14.25 53.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.172 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 8.3 m-30 -94.88 107.06 19.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 176.367 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 22.8 pt -90.64 172.18 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 169.447 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.4 p -91.45 170.14 10.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.402 -179.898 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 66.3 mttm -57.0 -43.68 82.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 177.61 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.9 m -59.5 -36.08 75.37 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.502 1.126 . . . . 0.0 109.95 -173.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 44.3 mm-40 -75.0 -45.4 42.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.337 -174.651 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.406 ' HB1' HD11 ' A' ' 41' ' ' LEU . . . -53.65 -45.23 70.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.297 173.768 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.3 -39.64 95.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.987 -175.341 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.51 -36.98 85.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 178.467 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 40.1 mt -75.04 -12.08 60.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.157 . . . . 0.0 109.315 -179.059 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.87 4.52 21.12 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.112 . . . . 0.0 110.982 164.823 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.401 ' CD1' HD12 ' A' ' 41' ' ' LEU . 24.4 t90 -60.03 142.99 53.02 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.04 -1.096 . . . . 0.0 108.04 177.6 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 40.4 t -130.45 135.1 61.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 169.853 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -69.95 -37.94 75.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 109.286 -170.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 23.5 m -61.15 -35.03 76.0 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 109.985 177.913 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.7 ttpt -78.01 -167.36 0.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.123 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -79.88 -148.23 4.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.522 1.139 . . . . 0.0 111.039 -164.032 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.2 p-10 -76.66 166.27 23.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 0.782 . . . . 0.0 109.327 -165.062 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.406 HD11 ' HB1' ' A' ' 29' ' ' ALA . 14.7 tp -67.96 -56.44 9.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.332 -172.928 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.89 -29.24 19.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 109.284 -165.138 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -53.38 -49.7 66.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.276 -177.646 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 60.9 t -96.07 -38.67 8.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -171.927 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -128.44 86.37 57.95 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 178.888 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 151.29 39.56 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.501 1.79 . . . . 0.0 111.023 -176.181 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 83.71 10.33 81.56 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.551 1.157 . . . . 0.0 111.009 174.347 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.1 mptm? -128.97 148.41 50.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 0.776 . . . . 0.0 109.327 -169.525 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 4.2 m -125.94 174.63 8.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.957 159.483 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.1 mm -84.42 135.89 23.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.332 169.54 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -172.96 163.32 35.03 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.516 1.135 . . . . 0.0 111.04 162.64 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.31 9.35 67.25 Favored Glycine 0 CA--C 1.531 1.039 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -177.585 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -96.25 157.06 16.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 109.287 178.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 94.1 t -80.56 144.24 10.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.255 -161.191 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 56.7 t80 -107.4 -31.07 8.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 111.017 177.512 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 2.3 m 81.13 -65.25 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 110.004 171.18 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 41.4 t30 63.64 121.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 -170.153 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 22.5 ttm180 -95.67 32.31 1.86 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 169.878 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 21.6 mt-10 58.04 80.79 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 170.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -161.63 -66.35 0.02 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.463 1.102 . . . . 0.0 111.007 -179.295 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 3.0 mtm-85 -83.57 -37.04 23.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 0.783 . . . . 0.0 110.318 -171.428 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.9 mt -110.11 153.58 43.17 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.35 169.88 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 154.97 43.1 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.538 1.809 . . . . 0.0 110.988 -174.658 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 31.9 t -161.32 133.45 5.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.999 -178.278 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -153.04 143.65 22.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 177.72 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 1.6 t 75.95 -58.04 0.55 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.021 -175.599 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 161.21 55.69 0.02 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.516 1.135 . . . . 0.0 111.019 175.755 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 16.3 ttm-85 -74.27 127.31 32.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 110.3 -175.799 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 15.3 m -103.82 157.55 17.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.393 -176.466 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 72.3 m95 -137.34 145.63 43.58 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 108.002 -166.238 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 87.9 mtt-85 -135.1 148.65 49.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 171.697 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -112.87 165.03 12.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 110.272 -175.651 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.89 151.17 23.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 175.307 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 50.8 m-20 -73.99 151.77 40.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 109.326 -174.838 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.4 mm -124.82 128.87 73.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 165.192 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 4.0 m120 52.79 84.43 0.05 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 177.92 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 18.3 t80 -154.35 95.86 1.86 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.976 170.746 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 60.3 t -107.99 -55.11 5.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 170.295 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 22.2 p -142.01 156.36 45.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.017 -175.206 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 116.54 -147.2 18.91 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.545 1.153 . . . . 0.0 110.981 -172.346 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 46.5 m-85 -82.43 170.66 15.02 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 0.774 . . . . 0.0 110.98 173.103 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 30.2 mtm180 -62.32 157.39 19.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 110.314 -173.334 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 8.0 p30 -55.24 146.29 19.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -176.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -146.41 -49.54 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 109.313 179.625 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -59.34 122.77 14.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 160.91 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -150.2 163.54 37.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 110.327 -162.907 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 tt -140.31 132.1 27.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 109.324 178.477 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 4.3 t -124.58 131.26 72.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 -174.429 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 47.6 p90 -130.29 149.82 51.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 111.044 -179.173 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 89.3 p -89.94 171.77 9.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.024 -175.706 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 50.8 m -58.29 -41.62 84.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 110.021 177.54 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 4.0 p30 -94.06 13.0 24.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 -175.556 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 33.1 m95 71.32 57.1 0.19 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 108.011 161.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.6 mt -108.85 123.06 48.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 158.78 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 57.3 mt -110.7 134.65 52.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.264 -160.43 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 72.7 m-85 -136.26 141.29 43.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.965 174.928 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.65 164.58 12.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.297 -178.615 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.4 t -154.16 150.78 28.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.425 172.687 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 13.1 p -116.06 -3.53 12.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.375 169.668 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -115.62 11.16 15.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.335 -163.413 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 44.9 t60 56.75 71.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.611 178.771 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.9 m-30 56.36 43.85 25.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.162 . . . . 0.0 111.026 166.117 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.28 -55.67 2.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 161.159 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 18.3 p -133.35 141.65 48.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 110.393 176.784 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 58.8 m-85 -111.29 162.0 15.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 53.4 m -140.73 132.0 26.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 0.0 110.417 168.817 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 33.8 ptt180 -70.25 141.07 52.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.327 -177.8 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.79 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.3 OUTLIER -119.74 -38.77 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 175.008 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 109' ' ' ARG . . . . . 0.546 ' C ' ' O ' ' A' ' 108' ' ' ILE . 9.3 ptm85 . . . . . 0 C--O 1.25 1.114 0 CA-C-O 116.997 -1.478 . . . . 0.0 110.27 163.826 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.8 m -90.38 160.42 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.899 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.6 mm -89.85 122.8 41.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.105 . . . . 0.0 109.304 176.61 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 33.8 p-10 -159.2 39.83 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 -174.853 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 54.0 p -113.85 167.1 10.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 110.419 176.881 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 59.0 m-85 -63.36 -46.5 86.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 110.98 -179.32 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -73.18 -36.93 66.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 109.32 -178.315 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -70.32 -52.12 18.86 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.508 1.13 . . . . 0.0 110.983 -171.778 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.1 t -64.38 -40.24 88.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 0.736 . . . . 0.0 109.303 -178.695 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.75 -42.43 64.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.098 . . . . 0.0 109.33 -179.543 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.26 -48.12 71.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 109.245 -178.057 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -62.31 -31.71 72.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 111.006 -170.181 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.6 mt -55.61 -56.63 18.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 177.373 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -64.35 -37.71 80.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 -177.469 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 -70.79 -62.19 1.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.343 -167.411 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 96.0 m-85 -94.31 -2.7 51.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.982 -174.282 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.5 tppt? 69.59 31.83 3.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.339 177.073 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.7 ptt180 -172.55 177.43 2.98 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.3 172.187 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 55.2 mt -61.39 167.79 3.76 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 171.633 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 164.29 33.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.493 1.786 . . . . 0.0 111.005 162.637 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -90.45 4.47 50.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -166.816 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 29.0 p-10 -77.79 -15.46 59.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 177.937 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -98.15 123.05 42.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 111.006 176.118 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.0 pt -104.19 168.15 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.297 165.165 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 p -85.81 167.67 14.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.39 -178.575 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 59.8 mtpt -54.67 -45.2 73.84 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 176.527 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.1 m -58.46 -36.8 74.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.993 -172.883 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 32.9 mm-40 -72.61 -46.75 52.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.333 -175.012 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -59.26 -41.65 89.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 177.672 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.51 -39.58 81.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.137 . . . . 0.0 110.011 -172.829 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.38 -38.16 73.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 109.34 177.51 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 42.0 mt -74.72 -19.81 60.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -177.697 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.88 15.22 8.06 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 167.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 28.0 t90 -63.37 143.9 57.42 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 169.202 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 11.2 t -130.31 141.9 45.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.274 168.86 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -83.49 60.21 5.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.251 -179.337 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 26.8 t -175.47 -49.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.023 -172.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 17.7 ptpt -139.35 150.15 45.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.154 . . . . 0.0 109.289 -179.102 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 69.26 98.83 0.04 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 -173.008 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.2 p-10 -63.82 164.47 10.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 0.764 . . . . 0.0 109.317 -175.011 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 20.7 tp -65.49 -60.08 3.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -166.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.57 -30.4 20.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 -168.939 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.4 tt0 -58.5 -48.27 81.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.092 . . . . 0.0 110.288 -176.873 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 95.0 t -93.43 -35.58 6.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 109.337 -169.422 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -134.08 86.59 36.68 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.683 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 154.99 43.06 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.507 1.793 . . . . 0.0 110.987 -173.755 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 78.35 1.12 80.56 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.475 1.109 . . . . 0.0 110.985 174.563 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.3 mptt -128.22 141.69 51.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 0.756 . . . . 0.0 109.309 -161.367 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -123.12 176.61 5.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 109.962 169.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 37.9 mm -89.1 133.79 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 176.459 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -171.6 164.16 36.91 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.094 . . . . 0.0 111.056 171.765 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.54 7.98 78.06 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 179.864 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -95.43 151.64 19.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 0.748 . . . . 0.0 109.329 179.907 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 47.0 t -80.51 139.76 17.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -168.793 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -120.41 141.42 50.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 111.019 176.336 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 63.9 p -85.38 104.61 15.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 1.157 . . . . 0.0 110.046 -173.295 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 43.6 t30 -74.05 -63.05 1.3 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 174.12 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 57.3 ttt180 46.54 49.24 13.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.311 -175.575 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 40.4 mt-10 53.3 42.59 32.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.312 -178.927 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' GLY . . . . . 0.426 ' O ' ' CB ' ' A' ' 61' ' ' ARG . . . -100.35 63.34 0.62 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.511 1.132 . . . . 0.0 111.048 -177.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.426 ' CB ' ' O ' ' A' ' 60' ' ' GLY . 7.8 tpt180 84.95 -5.95 0.93 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 0.759 . . . . 0.0 110.285 169.39 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 7.5 mt -110.51 154.69 42.95 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 158.55 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 170.98 19.22 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.475 1.776 . . . . 0.0 110.959 -176.72 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 11.1 m 72.87 120.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.951 157.34 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -154.14 176.93 11.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.322 177.814 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 22.1 m 57.4 61.64 2.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.006 178.158 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 125.82 -14.15 7.16 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.436 1.085 . . . . 0.0 111.02 178.163 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 10.5 tpp85 -110.34 117.34 33.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 0.754 . . . . 0.0 110.303 170.136 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.4 m -94.88 154.9 17.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.373 -178.138 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.5 m95 -126.55 144.5 50.86 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.996 -1.113 . . . . 0.0 107.996 -179.904 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 78.4 mtp180 -133.62 146.95 51.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.3 179.511 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -117.57 166.93 11.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.56 1.163 . . . . 0.0 110.305 -174.395 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.03 150.74 22.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.313 175.09 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 89.8 m-20 -76.43 141.54 41.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -176.226 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 23.6 mm -120.52 132.73 69.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 176.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 87.3 m-20 53.09 54.64 10.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.31 172.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -172.19 102.24 0.16 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -177.865 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 34.5 t -107.26 -46.99 8.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 109.285 -178.602 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 79.0 p -85.52 153.74 22.23 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.54 1.15 . . . . 0.0 110.02 176.798 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 96.29 173.99 35.71 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.524 1.14 . . . . 0.0 110.984 170.71 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 47.5 m-85 -80.21 179.75 7.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 0.785 . . . . 0.0 111.02 178.767 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 42.2 mmm-85 -56.47 127.6 31.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.329 -166.629 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 5.1 p-10 -99.19 173.39 6.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -169.597 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -90.2 -40.08 12.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -176.325 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -71.94 105.97 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -172.21 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 7.7 mtp180 -141.66 159.18 42.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 110.269 -168.226 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 2.9 tt -124.77 130.53 52.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 178.111 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.5 t -126.29 123.18 63.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.284 -167.231 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 49.9 p90 -130.22 151.19 51.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -171.385 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 89.4 p -89.85 173.0 8.49 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 1.104 . . . . 0.0 110.004 -173.577 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 67.1 m -65.61 -36.32 83.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.01 -176.72 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 17.3 p-10 -95.74 16.53 17.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -177.64 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 25.7 m95 68.15 67.29 0.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 108.024 167.563 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 6.4 mt -118.52 122.84 43.64 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.449 1.093 . . . . 0.0 109.325 155.844 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 38.4 mt -101.77 138.69 25.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.463 1.102 . . . . 0.0 109.309 -165.175 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.0 m-85 -136.97 150.79 48.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.987 166.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.87 162.67 13.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.302 178.711 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 t -158.03 130.33 7.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.365 172.459 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 14.4 p -101.48 -10.88 19.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.368 174.467 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 21.6 p30 -115.24 40.82 2.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -161.044 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 101' ' ' HIS . . . . . 0.457 ' O ' ' C ' ' A' ' 102' ' ' TYR . 48.8 t60 65.14 53.12 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.56 169.153 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.457 ' C ' ' O ' ' A' ' 101' ' ' HIS . 7.6 p90 28.65 61.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 111.002 -170.814 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -96.43 -52.17 4.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.278 167.917 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 26.6 p -133.4 170.13 15.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.373 171.229 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 70.6 m-85 -140.12 159.29 42.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 111.024 -166.699 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 93.7 m -138.43 132.47 31.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.391 171.213 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 48.4 ttt180 -74.2 131.64 41.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 179.698 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.816 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.3 OUTLIER -106.64 -41.93 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 -176.488 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.0 ttp85 . . . . . 0 C--O 1.25 1.115 0 CA-C-O 117.004 -1.474 . . . . 0.0 110.287 174.759 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.7 m -92.44 167.47 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.305 179.075 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 56.6 mt -89.79 139.46 17.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 176.922 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 48.1 p-10 -159.43 39.66 0.2 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 -177.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 38.2 p -115.17 171.86 7.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 110.375 -173.148 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 74.1 m-85 -63.78 -51.2 65.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 111.026 -178.581 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -72.27 -32.63 66.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -174.785 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.72 -50.34 9.36 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 -173.248 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 55.3 t -59.56 -41.26 84.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.438 0.728 . . . . 0.0 109.304 175.724 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.77 -39.07 70.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 -177.078 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -63.96 -49.86 70.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -178.108 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 7.6 m-85 -60.85 -33.39 72.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 111.008 -170.23 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -57.22 -56.73 18.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.132 . . . . 0.0 109.283 178.097 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -60.85 -35.22 63.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -178.778 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.5 ttm180 -65.66 -66.58 0.53 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 110.297 -172.112 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 33.9 m-85 -103.29 -1.26 29.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 111.012 -168.499 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 30.6 ttpt 68.41 34.21 3.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 178.506 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.6 ptp180 -165.76 170.98 13.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 110.28 172.22 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 62.5 mt -61.79 163.65 12.04 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 109.298 172.838 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 170.76 19.69 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.519 1.8 . . . . 0.0 111.028 167.25 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 30.4 t70 -85.85 2.63 45.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -169.281 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 48.3 p-10 -80.42 -4.07 52.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 -178.433 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.4 m-85 -120.38 120.04 34.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 111.015 178.594 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 8.5 pt -99.24 166.51 2.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 163.669 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -85.56 168.27 14.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.382 -178.331 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.2 mtpm? -55.87 -41.56 74.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 179.162 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 73.5 m -60.39 -39.05 85.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.451 1.094 . . . . 0.0 109.951 -170.713 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 41.7 mm-40 -70.95 -45.72 63.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -176.324 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.02 -40.95 95.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.619 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -69.17 -39.97 78.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.989 -173.228 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.16 -38.52 73.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 177.254 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 46.0 mt -75.03 -21.61 58.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.3 -177.16 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.63 16.78 7.34 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 168.687 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.5 t90 -62.61 133.23 54.59 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 168.905 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.655 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 14.5 t -104.88 -35.28 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 -166.373 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.655 ' HB3' ' O ' ' A' ' 35' ' ' VAL . . . 80.81 -57.24 0.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 179.241 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 36.1 m -66.18 -49.55 66.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.004 179.625 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -150.16 95.95 2.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 -172.91 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 132.15 94.35 0.6 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.966 -163.636 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -74.68 169.45 17.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 0.77 . . . . 0.0 109.291 -174.408 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.1 tp -73.25 -60.78 2.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.279 -164.611 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -57.03 -23.85 49.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -165.803 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -59.39 -50.03 75.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 178.913 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 99.2 t -93.64 -43.42 13.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 -169.419 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -135.02 86.81 31.05 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 -173.417 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 163.75 34.7 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.507 1.793 . . . . 0.0 111.013 -178.727 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 94.78 -4.93 69.12 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.482 1.114 . . . . 0.0 110.975 162.217 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -144.03 159.89 41.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 0.795 . . . . 0.0 109.288 -176.804 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.3 m -107.08 -172.05 2.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 110.038 160.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 40.8 mm -88.9 145.1 7.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.15 . . . . 0.0 109.286 170.575 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 178.99 166.88 35.69 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.48 1.112 . . . . 0.0 110.984 166.51 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 90.42 11.53 62.43 Favored Glycine 0 CA--C 1.53 0.994 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -99.99 156.71 17.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.842 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 85.7 t -80.73 143.9 11.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 -160.475 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' PHE . . . . . 0.404 ' O ' ' CB ' ' A' ' 56' ' ' SER . 67.6 t80 -101.2 -21.96 14.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 111.002 -177.045 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' SER . . . . . 0.404 ' CB ' ' O ' ' A' ' 55' ' ' PHE . 2.3 t 87.74 -53.42 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.497 1.123 . . . . 0.0 109.962 163.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 2.3 t30 65.59 -172.19 0.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 173.437 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 23.5 mmt85 57.89 68.89 0.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 176.902 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 11.5 tp10 -151.93 -54.73 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 110.279 172.065 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 171.98 44.33 0.04 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.552 1.158 . . . . 0.0 110.927 167.532 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 10.4 mpt_? -120.92 -81.33 0.64 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 0.758 . . . . 0.0 110.255 -172.049 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 62' ' ' LEU . . . . . 0.4 HD12 ' CE2' ' A' ' 55' ' ' PHE . 1.4 mt -110.19 154.39 42.85 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.89 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 179.94 5.6 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.487 1.783 . . . . 0.0 110.964 -175.5 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 62.9 p -148.4 169.94 19.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.988 175.795 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -151.27 93.78 1.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -174.569 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 15.6 t 57.89 50.55 10.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.994 176.336 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 79.93 41.49 12.37 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.514 1.134 . . . . 0.0 111.0 172.503 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 55.2 ttp180 -81.03 127.26 32.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 0.806 . . . . 0.0 110.321 177.572 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.8 m -94.81 156.4 16.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.43 -174.092 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 54.1 m95 -126.48 153.96 44.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 107.995 179.031 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 38.6 mtt180 -139.1 150.03 45.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 110.301 169.932 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -107.81 164.95 11.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.334 -177.031 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.3 151.46 21.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.263 175.021 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 74.4 m-20 -79.29 139.31 37.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.292 -177.643 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 47.1 mm -113.64 124.89 70.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 169.017 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER 61.21 125.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.271 -172.245 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 3.4 t80 -144.3 87.34 1.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 111.018 168.484 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 60.6 t -107.75 -41.68 5.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.459 1.099 . . . . 0.0 109.309 169.135 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 10.0 m -61.56 173.49 0.94 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.033 178.935 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -68.9 -112.34 0.02 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.525 1.14 . . . . 0.0 111.048 -177.254 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 33.6 m-85 -60.01 174.7 0.47 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.476 0.751 . . . . 0.0 111.005 -176.225 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 7.3 mtm180 -72.37 128.97 37.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.261 -153.058 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 7.9 p30 -89.45 162.31 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 -172.426 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -84.33 -18.95 34.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -168.739 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -68.81 103.8 1.87 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 177.767 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 97.2 mtt180 -142.17 161.45 37.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 110.317 -170.824 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 5.3 tt -129.56 128.84 43.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 178.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.7 t -121.88 128.13 75.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 0.0 109.321 -177.105 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 54.0 p90 -129.02 146.58 50.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 111.018 -173.081 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 82.2 p -91.82 178.26 5.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.981 -174.913 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 58.7 m -70.0 -39.7 75.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.957 -174.8 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 36.9 p30 -93.61 12.13 26.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 30.4 m95 73.17 49.59 0.15 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 161.224 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.7 mp -100.37 125.78 46.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.293 155.84 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 15.1 mt -115.67 144.38 23.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -163.174 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 78.3 m-85 -142.89 140.84 31.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 172.458 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.21 164.39 11.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 179.764 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.0 t -153.74 153.07 31.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.416 173.631 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 46.4 p -121.9 -2.06 9.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 110.401 168.755 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -115.95 14.79 16.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.321 -161.655 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 72.6 t60 59.61 68.23 0.81 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.592 178.5 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 7.1 m-85 57.49 38.44 28.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 0.0 111.04 165.354 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.2 -57.97 2.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.295 171.689 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.4 p -133.76 132.18 40.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.421 179.556 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 68.8 m-85 -109.19 157.44 18.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 111.007 -174.527 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 51.6 m -140.16 131.91 27.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 169.474 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 34.7 ptt180 -71.54 137.29 47.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.302 -179.257 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.547 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -113.77 -27.45 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 166.551 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 109' ' ' ARG . . . . . 0.547 ' C ' ' O ' ' A' ' 108' ' ' ILE . 12.7 ptp180 . . . . . 0 C--O 1.251 1.141 0 CA-C-O 117.016 -1.469 . . . . 0.0 110.273 -173.903 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 89.6 t -81.62 134.16 27.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.412 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 7.7 mm -89.86 119.76 37.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 179.581 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 40.0 p-10 -159.21 37.32 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.285 -173.18 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 64.3 p -119.38 168.37 11.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.461 179.72 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 67.0 m-85 -62.63 -48.2 80.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 110.969 -176.771 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 -74.81 -37.32 62.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -178.263 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.43 -47.69 61.7 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.512 1.132 . . . . 0.0 110.965 -171.893 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.2 t -67.7 -40.73 84.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.478 0.751 . . . . 0.0 109.312 -179.799 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.39 -40.16 71.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.821 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -48.19 78.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 109.254 -177.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -63.41 -36.21 82.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.12 . . . . 0.0 110.95 -173.158 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.0 mt -57.81 -59.71 4.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.315 174.501 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.7 mm -54.67 -41.19 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 -174.916 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.9 ttm180 -74.55 -65.65 0.83 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 -169.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 44.0 m-85 -90.86 -8.84 48.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 111.052 -167.925 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 65.4 mmtt 63.48 40.55 8.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 -177.947 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.0 ptm180 -164.12 169.45 17.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.247 168.805 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 52.5 mt -65.4 166.43 13.99 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.257 170.252 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 171.51 18.17 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.516 1.798 . . . . 0.0 110.976 163.323 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -87.51 1.86 52.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 -168.709 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 21.0 p-10 -88.8 10.25 21.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.318 -175.201 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 24.2 m-85 -124.42 124.74 43.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.16 . . . . 0.0 111.04 173.388 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 20.9 pt -104.21 165.16 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 164.676 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -83.79 163.3 20.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.397 -177.584 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -54.49 -42.15 70.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 178.029 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 39.2 m -59.08 -41.1 87.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.981 -173.888 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 28.3 mm-40 -66.56 -49.35 66.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.326 -176.644 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -58.48 -43.22 88.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.328 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.77 -40.23 88.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 0.0 110.015 -172.413 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.57 -38.42 77.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 178.217 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 41.0 mt -75.14 -17.56 60.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -176.211 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.69 15.54 8.01 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.545 1.153 . . . . 0.0 111.029 167.336 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.1 t90 -64.81 144.68 57.09 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.036 -1.098 . . . . 0.0 108.036 169.577 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 39.9 t -124.18 140.13 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 170.476 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -85.81 56.34 3.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -175.199 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.3 m -175.41 -54.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 110.07 -179.44 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -104.58 137.18 42.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.06 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 81.88 150.8 8.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.494 1.121 . . . . 0.0 110.985 175.554 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.7 p-10 -93.51 161.43 14.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 0.757 . . . . 0.0 109.32 177.862 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.5 tp -68.57 -56.88 6.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -172.022 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -49.8 -31.8 12.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 109.302 -167.276 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.5 tm-20 -56.92 -48.37 78.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 110.336 -177.023 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 94.3 t -87.42 -46.17 16.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 -173.912 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -132.47 87.35 42.52 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -174.93 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 155.67 42.97 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.54 1.811 . . . . 0.0 111.033 -176.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 95.97 -5.91 66.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 164.362 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.5 mptp? -141.19 154.35 45.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 0.732 . . . . 0.0 109.28 -174.265 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 3.4 m -105.2 -171.29 1.89 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 0.0 109.956 161.636 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 45.5 mm -82.57 147.77 5.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.284 171.219 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.6 169.32 37.14 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 162.401 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 91.72 8.39 63.78 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 176.169 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -98.64 159.21 15.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 0.753 . . . . 0.0 109.303 -177.728 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 44.9 t -80.5 136.83 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -178.187 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -110.79 -40.09 4.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 -178.868 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 3.6 t 72.56 121.0 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 110.001 170.818 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 15.3 p-10 -99.63 79.09 2.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.606 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 99.2 mtt180 -93.4 -45.56 7.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 110.283 -166.066 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -69.86 -50.54 41.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.296 -171.686 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 134.88 73.52 0.08 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.527 1.142 . . . . 0.0 111.023 166.411 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.26 -65.51 1.1 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 0.752 . . . . 0.0 110.345 165.206 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.2 mt -85.68 154.43 58.82 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 -179.726 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 154.74 42.42 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.48 1.779 . . . . 0.0 111.002 -175.937 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 27.3 t -110.4 163.11 14.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 109.999 177.693 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -154.56 162.59 41.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.293 175.613 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 47.9 t -63.85 109.84 1.88 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 110.024 -171.086 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 84.32 9.37 82.0 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.52 1.137 . . . . 0.0 110.962 171.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 48.0 ttp180 -95.26 139.58 31.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 0.762 . . . . 0.0 110.297 -177.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.9 m -117.43 162.96 17.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 110.406 -179.75 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 73.9 m95 -122.71 133.07 54.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 108.028 173.628 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 52.3 mtp85 -124.82 145.77 49.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.318 179.289 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -110.57 162.48 14.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -174.649 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.25 149.95 21.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 174.72 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 24.2 m-20 -74.94 142.52 43.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -175.358 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.456 ' O ' ' N ' ' A' ' 77' ' ' TYR . 43.2 mm -111.59 127.7 68.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 168.406 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 76' ' ' ASN . . . . . 0.447 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 3.2 m120 63.97 -76.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -178.176 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 77' ' ' TYR . . . . . 0.456 ' N ' ' O ' ' A' ' 75' ' ' ILE . 39.5 t80 34.78 81.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 111.007 -169.729 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 73.0 t -107.4 -48.15 8.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -176.075 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 78.2 p -153.26 161.52 42.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 -178.626 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 109.83 -148.03 17.24 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.491 1.12 . . . . 0.0 111.018 179.308 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 62.0 m-85 -80.52 177.93 8.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 0.776 . . . . 0.0 110.974 -179.56 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 7.6 mmp_? -54.19 150.8 7.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 176.315 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.9 p30 -55.05 107.59 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 -169.509 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -94.67 -45.87 7.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 166.258 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -67.49 113.64 5.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 178.614 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 78.8 mtm180 -142.83 159.43 42.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -167.267 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.1 tt -119.82 132.65 55.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 168.29 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 6.0 t -123.89 126.97 73.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 -174.522 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -130.13 144.88 51.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.985 -174.407 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 97.4 p -90.85 172.12 8.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.135 . . . . 0.0 110.01 -175.315 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 4.0 m -61.33 -39.19 89.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.982 -176.641 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 27.7 p30 -94.58 14.23 21.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 -175.333 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 27.6 m95 69.14 58.7 0.35 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 108.029 167.754 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.5 mt -110.32 124.11 51.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 157.692 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.9 mt -114.31 134.97 55.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.321 -159.012 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 67.1 m-85 -143.58 140.61 30.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 111.026 176.667 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 1.5 pptp? -111.93 162.7 15.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -178.922 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 10.0 t -158.02 150.39 22.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 0.0 110.383 178.899 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 77.1 p -129.04 9.03 5.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.35 172.282 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -115.32 7.73 15.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -167.071 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 6.1 t60 60.85 72.92 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 177.085 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 28.4 t80 55.37 39.07 31.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.966 164.074 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.35 -56.41 2.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 109.285 163.345 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.7 p -134.17 168.33 19.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.392 179.134 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.0 m-85 -140.21 167.35 22.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 111.021 178.702 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 54.1 m -140.67 133.32 28.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 110.388 172.18 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 51.4 ttp180 -75.97 126.31 30.76 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 110.321 -179.623 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.527 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -112.01 -23.33 4.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 109.308 176.092 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 109' ' ' ARG . . . . . 0.527 ' N ' HD13 ' A' ' 108' ' ' ILE . 37.9 ptt85 . . . . . 0 C--O 1.25 1.095 0 CA-C-O 117.007 -1.473 . . . . 0.0 110.293 -179.428 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 30.0 m -136.72 162.04 35.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 -178.566 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 41.2 mt -89.75 126.88 42.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.145 . . . . 0.0 109.319 -179.373 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -159.23 39.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.269 -167.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 55.0 p -117.54 168.04 10.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.39 171.025 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -63.79 -48.6 76.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 111.035 -177.801 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -74.12 -35.48 64.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -178.379 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.65 -52.73 28.04 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.555 1.16 . . . . 0.0 111.016 -173.137 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.5 t -66.82 -38.04 80.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.455 0.738 . . . . 0.0 109.29 -177.274 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.17 -43.24 70.47 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.266 177.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -73.71 -35.7 65.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 -175.033 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 38.6 t80 -66.48 -36.81 83.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 111.008 -178.565 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 mt -56.59 -56.8 16.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 171.837 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 4.3 mm -53.84 -38.65 36.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.272 -175.924 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 27.1 ttt180 -71.44 -67.03 0.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 110.303 -173.63 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 72.7 m-85 -95.62 -6.82 39.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.977 -165.683 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.9 mptt 57.99 48.43 13.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -176.683 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.1 ptp180 -165.89 172.2 11.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.283 167.139 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.41 HD11 ' HB2' ' A' ' 73' ' ' ALA . 59.5 mt -74.32 165.27 54.96 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 167.882 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 165.46 31.25 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.453 1.765 . . . . 0.0 111.0 164.429 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 31.2 t70 -90.06 4.89 48.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -167.22 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 36.4 p-10 -78.49 -13.08 60.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.272 177.262 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 18.4 m-30 -108.6 119.02 38.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.993 176.794 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.635 HD12 ' HB3' ' A' ' 28' ' ' GLN . 33.9 pt -105.46 164.83 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 171.304 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -78.36 161.51 27.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.404 -175.623 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.1 mtpm? -52.95 -47.37 68.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 174.45 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 26.5 m -58.12 -32.54 68.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.995 -174.169 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.635 ' HB3' HD12 ' A' ' 24' ' ' ILE . 2.3 tt0 -69.86 -58.78 3.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 110.326 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.56 -42.66 44.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 178.831 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.83 -39.6 87.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.472 1.108 . . . . 0.0 109.984 -172.912 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.12 -36.6 77.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 178.402 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 60.5 mt -74.63 -17.83 60.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 -178.531 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.84 11.47 11.19 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.444 1.09 . . . . 0.0 111.054 167.879 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.491 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 26.6 t90 -61.6 133.25 55.43 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 172.161 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.442 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 33.8 t -104.63 -26.06 3.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -165.324 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.491 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 66.78 30.77 7.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 109.274 -176.097 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 31.1 t -166.03 -63.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.99 173.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.5 ttpt -102.84 102.32 12.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 -179.351 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 103.18 119.75 4.66 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.487 1.117 . . . . 0.0 111.012 -175.792 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.3 p-10 -77.2 168.7 19.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 0.744 . . . . 0.0 109.332 -174.468 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 21.7 tp -64.99 -61.16 2.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -169.026 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -52.09 -30.23 25.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 -168.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.4 tm-20 -60.49 -47.15 87.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -175.734 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 97.0 t -90.85 -37.25 9.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -171.533 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -132.46 86.5 45.14 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.505 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 148.89 35.94 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.467 1.772 . . . . 0.0 110.962 -174.392 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.7 -0.18 86.45 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 171.241 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.6 mppt? -120.73 160.98 22.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 0.757 . . . . 0.0 109.313 -167.696 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -130.26 -176.68 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.009 161.899 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 36.0 mm -86.87 143.0 12.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 170.885 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.95 171.17 39.54 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.544 1.152 . . . . 0.0 110.96 163.523 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 83.82 9.82 82.17 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.274 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -91.41 154.02 19.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 0.76 . . . . 0.0 109.267 176.904 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 93.7 t -80.65 141.97 14.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 -168.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 70.7 t80 -100.55 -23.6 14.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 111.023 -177.194 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 3.6 t 86.87 -54.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.972 163.301 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 70.34 131.54 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 175.236 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 70.8 mmt-85 -124.47 20.43 8.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.264 178.629 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 39.2 tt0 61.91 98.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 171.643 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 179.04 -90.72 0.08 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.504 1.127 . . . . 0.0 111.01 175.098 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 61' ' ' ARG . . . . . 0.469 ' H ' ' NE ' ' A' ' 61' ' ' ARG . 0.0 OUTLIER -87.02 -10.0 54.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 0.753 . . . . 0.0 110.279 -166.742 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 13.8 mt -110.63 155.54 42.0 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 148.466 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -177.63 3.59 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.52 1.8 . . . . 0.0 110.986 -177.615 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 91.5 p -146.25 159.07 43.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.958 177.067 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -160.81 165.19 30.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.257 176.318 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 82.4 p -62.2 118.91 8.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.995 -178.106 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 86.13 7.61 80.0 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.429 1.081 . . . . 0.0 111.017 173.013 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.7 ttm180 -86.71 124.14 32.65 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.482 0.754 . . . . 0.0 110.263 -178.423 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 4.8 m -122.33 157.28 32.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.115 . . . . 0.0 110.398 169.493 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 60.1 m95 -118.82 146.22 45.02 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 -173.772 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 81.7 mtp180 -138.48 146.9 42.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 110.297 173.088 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -109.57 165.36 11.72 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -172.46 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.41 ' HB2' HD11 ' A' ' 19' ' ' LEU . . . -161.5 152.95 18.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 175.416 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 41.3 m-20 -80.61 155.27 26.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 178.429 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.441 HG22 ' N ' ' A' ' 76' ' ' ASN . 10.7 mm -125.15 163.63 25.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 176.419 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 76' ' ' ASN . . . . . 0.441 ' N ' HG22 ' A' ' 75' ' ' ILE . 14.1 m120 81.2 -53.27 0.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 166.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 77' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 77' ' ' TYR . 1.3 t80 47.17 88.94 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 164.484 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 41.6 t -111.55 -68.51 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 177.285 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 82.4 p -173.38 176.29 2.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 110.008 -173.367 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 88.94 -158.93 28.6 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.475 1.11 . . . . 0.0 110.99 159.667 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 93.4 m-85 -71.45 -177.18 1.74 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 0.769 . . . . 0.0 111.003 179.668 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 17.5 mmm-85 -46.36 138.54 5.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 110.294 179.061 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 4.5 p30 -99.27 150.3 22.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 109.321 175.925 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -81.02 -33.67 33.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.346 -178.84 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -75.45 119.65 19.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 0.0 109.29 -169.123 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 28.4 mtt180 -146.51 168.63 20.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 110.32 -168.134 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.6 tt -145.26 138.14 26.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 109.367 -177.929 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.3 t -120.19 136.3 57.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 51.4 p90 -130.01 144.51 51.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 111.025 177.441 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 53.8 p -89.81 176.58 6.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.989 -175.895 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 23.1 m -65.94 -38.47 88.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 110.005 -177.896 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 6.7 p30 -96.38 14.28 24.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 -178.905 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 18.0 m95 69.68 52.36 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 107.994 164.202 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.5 mt -102.07 122.69 44.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.331 157.683 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 8.0 mt -118.54 139.61 45.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 109.308 -158.578 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 73.5 m-85 -142.54 140.49 31.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 111.003 176.582 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.07 163.48 12.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 -179.318 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.7 t -154.03 131.43 11.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 173.589 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 17.9 p -95.11 -9.91 32.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.144 . . . . 0.0 110.366 175.088 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -115.2 6.61 15.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 -163.689 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 53.1 t-80 58.74 73.44 0.48 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.595 178.219 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 58.23 46.93 15.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 111.029 169.366 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.18 -50.95 3.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 157.771 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 41.6 p -134.62 174.6 10.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.43 174.5 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 50.5 m-85 -140.11 153.12 46.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.997 177.924 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 49.6 m -142.99 132.83 24.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.418 167.858 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 14.5 ptm180 -69.25 142.42 54.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.351 -177.69 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.457 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -112.81 -21.96 5.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.278 167.459 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 109' ' ' ARG . . . . . 0.457 ' N ' HD13 ' A' ' 108' ' ' ILE . 1.7 ttt85 . . . . . 0 C--O 1.25 1.097 0 CA-C-O 117.002 -1.475 . . . . 0.0 110.338 172.415 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 90.9 t -80.57 127.25 39.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 -179.011 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 37.2 mm -89.89 129.99 39.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -177.77 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 32.7 p-10 -159.36 39.34 0.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 -166.812 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 82.4 p -125.51 164.54 20.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 110.38 176.258 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 64.3 m-85 -62.15 -50.97 69.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 111.008 -176.871 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 67.6 m-20 -71.13 -36.92 72.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 -178.75 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.4 -49.35 52.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.474 1.109 . . . . 0.0 110.998 -171.078 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.2 t -69.07 -40.34 80.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 0.757 . . . . 0.0 109.255 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.24 -37.57 72.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 109.277 179.327 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.9 -47.05 82.15 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 -178.139 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -59.85 -40.31 88.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.135 . . . . 0.0 111.02 -178.366 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.8 mt -57.2 -57.97 10.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 0.0 109.33 176.142 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.7 mm -54.85 -40.87 54.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 -175.401 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttt85 -74.3 -64.03 1.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 110.317 -169.894 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 38.3 m-85 -93.22 -6.47 47.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.969 -168.094 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mppt? 63.78 36.91 10.19 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 -179.071 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.4 ptp180 -166.03 171.4 12.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.297 169.122 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 37.5 mt -68.45 169.25 11.0 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 172.66 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 165.43 31.29 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 111.023 159.889 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -90.25 3.86 52.33 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 -166.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 17.8 p-10 -77.59 -12.19 59.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.531 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 51.8 m-85 -94.97 112.75 24.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.995 178.702 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 13.3 pt -90.01 171.87 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.247 164.658 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.9 p -95.27 173.08 7.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 0.0 110.392 178.418 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 4.6 mmmt -53.95 -48.67 70.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 0.0 109.312 174.09 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 71.3 m -59.21 -33.13 70.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.98 -169.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 48.4 mm-40 -71.93 -46.49 57.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.295 -176.905 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.33 -46.45 83.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 177.397 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.09 -40.96 95.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 0.0 109.987 -176.463 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.13 -37.31 87.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 1.1 . . . . 0.0 109.267 -179.064 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.4 mt -73.16 -15.79 61.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -178.013 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.86 6.59 18.86 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.483 1.114 . . . . 0.0 110.974 167.517 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 33.9 t90 -59.76 134.25 56.85 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.053 -1.092 . . . . 0.0 108.053 174.316 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.631 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 39.9 t -104.48 -31.69 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.305 -164.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.631 ' HB3' ' O ' ' A' ' 35' ' ' VAL . . . 81.76 -56.6 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.274 174.311 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 39.3 t -65.04 -24.88 67.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.022 174.22 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.7 ttpt -137.19 144.8 43.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.328 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 79.41 150.22 5.59 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.536 1.148 . . . . 0.0 110.976 169.546 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.8 p-10 -83.25 166.63 18.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 0.791 . . . . 0.0 109.286 172.361 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.9 tp -68.88 -57.16 5.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.336 -171.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.33 -28.66 29.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.137 . . . . 0.0 109.307 -168.542 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.0 tt0 -52.85 -54.15 38.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.14 . . . . 0.0 110.32 -179.544 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 52.8 t -96.39 -31.55 4.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 -167.212 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.43 86.26 56.67 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 174.607 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 136.88 20.98 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.435 1.755 . . . . 0.0 111.023 -176.387 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.62 23.67 41.96 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.525 1.141 . . . . 0.0 111.028 164.229 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.03 161.64 41.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 0.767 . . . . 0.0 109.298 173.761 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.7 m -138.85 176.82 8.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 110.016 -179.315 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 31.7 mm -82.85 132.81 30.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.24 -177.395 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -172.93 160.03 30.74 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.519 1.137 . . . . 0.0 110.974 167.381 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.35 9.42 67.08 Favored Glycine 0 CA--C 1.529 0.965 0 N-CA-C 111.004 -0.839 . . . . 0.0 111.004 -178.88 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -96.3 157.17 16.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 0.759 . . . . 0.0 109.326 178.042 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 98.7 t -80.39 146.21 7.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 -164.599 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 84.8 t80 -99.04 148.65 23.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 111.029 -175.395 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 45.0 t -79.96 84.54 5.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 109.964 -179.748 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -102.94 137.73 40.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 178.025 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 52.3 ttt180 -160.09 41.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 110.31 178.059 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 44.9 mt-10 51.24 62.61 2.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.259 175.575 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -151.0 -58.36 0.01 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 178.049 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 5.8 mmp_? -73.31 -74.56 0.17 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 0.741 . . . . 0.0 110.263 166.844 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.7 mt -108.03 154.3 41.24 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 175.621 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 179.32 6.2 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.458 1.767 . . . . 0.0 110.997 -175.731 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 46.1 t -155.62 96.78 1.8 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 174.31 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -69.28 168.5 14.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 171.389 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.9 t -61.72 112.76 2.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 109.959 -179.299 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 101.85 -8.97 56.53 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 0.0 110.989 175.129 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 41.4 ttm180 -82.98 128.83 34.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 0.767 . . . . 0.0 110.311 -178.446 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.2 m -134.74 156.29 49.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 110.389 173.758 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 59.7 m95 -119.13 141.35 48.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 108.014 -167.457 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 4.5 mpt_? -132.0 146.98 52.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.356 171.11 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -114.54 162.09 17.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.297 -172.475 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.03 152.08 29.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.271 176.239 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -71.23 152.11 43.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 -179.642 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 11.6 mm -127.02 147.25 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 167.786 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 81.0 m-20 56.29 88.09 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 174.314 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -129.67 75.77 1.68 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 111.034 176.292 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 51.9 t -107.93 -43.86 6.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 109.272 172.816 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 38.3 p -65.35 -177.03 0.36 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.961 -174.426 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -67.42 -110.99 0.02 OUTLIER Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.464 1.102 . . . . 0.0 111.048 -173.711 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 93.6 m-85 -55.51 173.77 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.764 . . . . 0.0 111.018 -176.139 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 13.0 mtm180 -71.37 143.83 50.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -158.083 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 10.1 p30 -83.31 160.24 21.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.67 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -92.02 -23.49 19.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 178.321 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -70.52 125.01 25.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 -169.653 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 52.7 mtp180 -137.62 155.48 49.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.147 . . . . 0.0 110.287 -170.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 5.5 tt -126.99 136.28 52.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 172.419 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.4 t -126.75 133.37 68.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -177.646 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 48.8 p90 -130.22 146.81 51.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 111.014 -178.11 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 51.8 p -90.0 176.66 6.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 110.0 -175.122 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 71.5 m -58.48 -46.97 85.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.987 176.656 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 14.4 p-10 -92.8 15.44 14.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -176.482 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 33.3 m95 71.31 46.62 0.42 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 108.025 161.739 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.8 mt -90.38 122.23 33.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 159.297 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 18.6 mt -114.72 129.66 70.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -161.118 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 63.6 m-85 -138.81 147.7 42.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.972 176.238 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.05 162.51 19.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.264 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 8.0 t -153.01 149.41 28.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.368 176.048 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 18.3 p -123.31 6.15 9.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.386 172.858 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -115.25 8.34 15.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 -167.043 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 76.4 t60 59.76 80.45 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.606 177.315 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 43.4 t80 60.33 27.75 17.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 0.0 111.011 158.706 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.36 -57.89 2.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.262 171.941 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.1 p -134.56 171.96 13.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.378 176.762 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 63.8 m-85 -140.07 166.5 24.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 111.03 -179.663 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 48.6 m -141.07 134.62 30.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.388 171.419 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 51.4 ttt180 -72.28 135.62 46.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.284 -178.303 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.813 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -104.69 -41.54 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.261 -178.671 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 76.9 ttt180 . . . . . 0 C--O 1.251 1.14 0 CA-C-O 116.974 -1.488 . . . . 0.0 110.339 173.987 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 29.9 m -136.54 161.25 37.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.307 -178.831 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 59.9 mt -89.84 122.67 41.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 177.547 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 38.9 p-10 -159.21 40.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 -169.279 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 60.9 p -120.25 167.96 11.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.15 . . . . 0.0 110.398 174.79 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 74.1 m-85 -63.23 -49.09 75.54 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -175.266 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 65.2 m-20 -74.01 -35.61 64.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.423 1.077 . . . . 0.0 109.33 -178.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.77 -51.55 40.09 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 -172.563 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.4 t -67.36 -40.55 84.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.512 0.772 . . . . 0.0 109.322 -178.082 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.93 -43.63 69.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.04 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -67.84 -41.96 82.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -178.69 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 22.4 t80 -66.12 -31.96 73.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 111.033 -171.931 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.25 -58.08 9.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.564 1.165 . . . . 0.0 109.271 175.475 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -62.52 -37.24 78.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 109.307 -174.388 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 26.9 ttt180 -67.36 -64.34 0.88 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.32 -172.638 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 89.3 m-85 -91.69 -7.95 48.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 110.976 -170.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.3 tttp 69.56 33.23 3.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 178.807 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 11.6 ptm180 -170.02 172.48 6.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.348 173.071 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 56.7 mt -65.68 165.53 19.27 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 171.072 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 164.11 34.1 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.526 1.803 . . . . 0.0 110.995 164.797 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -90.49 4.69 50.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 109.275 -167.191 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.2 p-10 -80.22 -7.35 58.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 179.111 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.2 m-85 -106.4 128.55 54.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.11 . . . . 0.0 110.999 175.704 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 27.7 pt -104.59 168.67 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 168.77 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -83.68 162.0 20.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.419 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.8 mttt -55.32 -38.84 69.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.307 175.782 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 38.6 m -59.84 -38.76 83.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.023 -175.706 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 16.3 mm100 -73.51 -46.16 49.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.297 -174.175 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -52.31 -46.26 65.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 173.415 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.9 -39.88 95.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 109.971 -174.204 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -62.9 -37.12 85.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 178.787 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.7 mt -73.68 -15.46 61.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -178.879 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.87 7.74 16.9 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.501 1.126 . . . . 0.0 110.993 166.307 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.7 t90 -59.83 142.91 52.51 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 173.833 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 39.0 t -128.82 133.39 66.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 109.281 171.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -75.71 -38.7 58.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.324 -173.882 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 25.7 m -58.12 -44.05 87.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.018 -177.755 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 22.0 ttpp -146.03 136.11 23.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 -173.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 97.47 119.53 3.9 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.499 1.124 . . . . 0.0 111.019 176.914 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.5 p-10 -70.19 167.35 18.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.311 177.353 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.5 tp -68.64 -58.32 4.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -168.349 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.76 -22.19 57.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 -165.508 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.7 tt0 -53.53 -52.24 60.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 110.295 176.83 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 59.5 t -99.14 -42.3 10.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 -168.785 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -127.02 86.74 58.24 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -179.547 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 158.83 41.93 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.468 1.773 . . . . 0.0 111.006 176.744 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 96.26 -2.35 63.24 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.504 1.127 . . . . 0.0 111.001 158.256 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.23 155.47 33.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 0.753 . . . . 0.0 109.262 178.585 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.2 m -110.52 -174.63 2.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 0.0 110.013 177.696 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 43.3 mm -83.63 157.58 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 109.351 174.275 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 173.27 167.44 33.1 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.523 1.139 . . . . 0.0 110.974 159.9 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.14 11.13 73.42 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 174.708 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -100.13 158.57 15.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 0.771 . . . . 0.0 109.283 179.279 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.2 t -80.19 143.67 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 -170.181 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -120.23 146.65 45.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 111.018 177.063 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 53.5 p -80.22 98.79 7.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 110.018 -172.724 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 51.5 t30 -90.42 133.64 34.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.279 166.081 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 23.9 mtm180 -123.66 22.06 9.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.292 -165.638 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 52.85 76.31 0.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 110.322 179.667 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 179.18 -56.5 0.09 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.511 1.132 . . . . 0.0 111.0 -178.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 23.3 mmt85 -74.17 -61.93 1.69 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.447 0.734 . . . . 0.0 110.314 174.08 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.6 mt -110.47 155.36 42.17 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 171.862 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 145.51 31.53 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.475 1.776 . . . . 0.0 111.015 -178.271 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 7.9 t -136.25 -165.26 1.69 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.977 -170.107 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . 67.09 -178.83 0.21 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.133 . . . . 0.0 109.328 174.094 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.8 m 61.79 31.57 18.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.015 179.175 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 79.88 12.28 83.63 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.131 . . . . 0.0 110.975 173.522 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 38.2 ttm180 -87.26 136.97 32.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 110.288 -175.321 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.2 m -131.56 158.53 40.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.392 175.851 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 57.7 m95 -130.13 138.93 50.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.12 . . . . 0.0 107.99 -173.126 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 36.4 mtt180 -130.33 151.12 51.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.329 173.454 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -104.77 162.8 12.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.261 -178.488 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.53 148.92 20.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 174.667 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -77.43 140.26 39.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 -172.22 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.436 ' O ' ' N ' ' A' ' 77' ' ' TYR . 50.5 mm -107.88 132.22 56.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 170.09 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 76' ' ' ASN . . . . . 0.42 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 2.2 m120 67.0 -78.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.271 174.732 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 77' ' ' TYR . . . . . 0.436 ' N ' ' O ' ' A' ' 75' ' ' ILE . 51.3 t80 35.17 85.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.957 -163.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 96.0 t -107.31 -43.14 6.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 178.6 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 18.5 t -72.72 161.29 30.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 109.986 166.422 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -76.67 -114.8 0.14 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.498 1.123 . . . . 0.0 110.99 -178.095 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 90.5 m-85 52.83 -176.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 0.783 . . . . 0.0 111.003 179.022 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 22.1 mmm-85 -81.95 174.79 10.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.303 178.434 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 5.7 p-10 -51.53 148.15 5.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 176.809 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -151.43 -64.1 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.345 -179.9 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -90.7 120.8 32.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -173.891 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -124.52 154.3 40.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 110.268 -169.23 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.9 tt -127.31 131.13 50.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 161.516 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.9 t -119.89 128.01 75.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.422 1.076 . . . . 0.0 109.287 -174.843 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 53.5 p90 -130.09 144.73 51.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 -176.451 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 52.1 p -90.39 171.13 9.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.113 . . . . 0.0 109.961 -173.636 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 49.8 m -56.73 -44.88 82.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.974 176.832 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.0 p30 -100.15 25.0 7.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.307 -174.863 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 35.5 m95 71.3 54.77 0.22 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 108.008 157.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.0 mt -108.5 123.32 48.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 160.891 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 14.4 mt -114.74 131.78 65.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -163.421 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 70.4 m-85 -143.37 140.29 30.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.162 . . . . 0.0 110.972 172.666 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -107.95 161.95 14.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -178.256 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.3 t -158.2 128.3 6.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.424 176.805 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 18.4 p -95.05 -5.36 44.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 110.404 178.118 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -115.12 15.0 17.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -161.228 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 57.3 t-80 60.38 66.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.572 172.903 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.8 m-85 54.76 45.65 26.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 169.877 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.3 -53.33 3.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.293 162.591 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.8 p -131.76 172.17 12.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.427 173.892 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -137.88 153.36 49.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.981 179.797 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 91.1 m -139.67 134.59 32.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.394 172.442 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 38.8 ptt180 -64.81 146.95 54.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.321 -178.855 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.824 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -104.24 -40.36 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.15 . . . . 0.0 109.314 170.739 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 2.4 ptm180 . . . . . 0 C--O 1.251 1.138 0 CA-C-O 116.997 -1.477 . . . . 0.0 110.271 170.733 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 14.7 p -153.59 147.0 14.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.351 179.634 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 81.0 mt -89.85 111.1 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 176.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 39.7 p-10 -158.95 39.77 0.22 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 0.0 109.292 -172.594 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 75.6 p -122.7 166.75 14.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.375 173.507 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 63.3 m-85 -60.46 -49.6 76.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 -178.445 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -71.72 -39.55 70.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.269 -176.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.66 -50.94 51.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.504 1.128 . . . . 0.0 110.976 -173.259 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.5 t -65.96 -40.36 87.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 0.754 . . . . 0.0 109.272 -179.087 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.8 -43.44 72.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 -179.892 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.72 -39.67 88.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -176.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 25.5 t80 -70.03 -34.28 73.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 -173.598 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.3 mt -56.74 -58.11 9.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 172.078 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.1 mm -54.29 -43.05 60.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -175.339 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 ttt85 -70.99 -66.02 0.66 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.241 -171.425 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 87.0 m-85 -92.12 -6.3 51.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.11 . . . . 0.0 110.988 -167.313 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 60.4 mttp 62.48 40.46 10.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 109.321 178.452 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.9 ptt180 -165.24 175.89 8.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.11 . . . . 0.0 110.328 168.927 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 52.0 mt -70.94 162.71 70.58 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.28 168.228 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.03 166.83 28.35 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.485 1.782 . . . . 0.0 110.96 165.22 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.8 t70 -86.98 1.44 52.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.252 -167.371 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 28.2 p-10 -81.09 -4.11 54.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 109.285 -179.631 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -111.85 116.67 31.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 111.019 172.337 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.712 HD12 ' HB3' ' A' ' 28' ' ' GLN . 38.3 pt -103.04 172.12 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.346 167.787 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -88.2 167.59 13.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.412 -177.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.6 mtmp? -56.34 -51.42 68.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.5 m -56.02 -30.98 62.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 110.035 -171.654 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.712 ' HB3' HD12 ' A' ' 24' ' ' ILE . 2.4 tt0 -69.0 -59.47 3.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 110.313 179.453 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.96 -40.64 61.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.299 -179.572 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.43 -40.27 89.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.006 -173.379 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.12 -36.98 76.14 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.331 179.484 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 52.7 mt -75.23 -19.3 59.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 -176.938 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.46 22.18 5.22 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 168.906 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.402 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 26.3 t90 -72.7 132.63 43.91 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 168.511 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.6 t -104.31 -21.37 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -162.312 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.402 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 60.45 38.92 18.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.115 . . . . 0.0 109.274 -177.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 34.0 m -159.67 -51.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.951 179.639 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.49 157.0 47.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 171.278 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 73.63 108.89 0.07 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.501 1.126 . . . . 0.0 111.024 -171.914 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.7 p-10 -65.42 165.42 11.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 0.757 . . . . 0.0 109.315 -176.935 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.3 tp -65.18 -58.12 6.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -170.026 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.18 -30.78 17.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -169.369 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 39.6 tt0 -55.58 -49.4 72.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 110.359 -178.176 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 92.1 t -90.92 -41.33 13.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -171.232 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.08 86.78 50.43 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.25 -178.486 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 155.21 42.7 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.533 1.807 . . . . 0.0 110.961 -175.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.91 3.92 81.58 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.503 1.127 . . . . 0.0 110.984 176.69 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -135.72 119.25 16.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 0.785 . . . . 0.0 109.311 -162.038 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -101.24 -176.87 3.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.994 167.755 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.2 mm -91.74 141.89 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 171.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -178.85 169.46 40.9 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.511 1.132 . . . . 0.0 110.987 170.29 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 84.18 10.44 80.38 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 -174.829 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 24.8 m-20 -82.16 147.23 29.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 0.763 . . . . 0.0 109.312 175.077 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 43.6 t -80.91 137.79 20.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 179.012 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -119.75 -38.65 2.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 179.508 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.0 t 73.72 139.63 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.95 165.531 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 5.7 t30 -163.03 94.82 0.85 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.285 169.638 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 99.8 mtt180 -78.68 -30.13 45.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.328 172.646 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 34.8 tt0 -162.21 128.82 3.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 175.073 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 173.38 -98.08 0.12 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.485 1.116 . . . . 0.0 111.009 174.255 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 79.3 mmt-85 -100.79 -44.0 5.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 0.768 . . . . 0.0 110.31 -177.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 9.7 mt -92.98 157.3 39.45 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.263 -176.282 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 174.48 12.72 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.477 1.778 . . . . 0.0 110.973 -178.624 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 24.1 m -151.45 159.41 44.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.026 -170.703 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -155.98 169.29 24.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 109.291 -179.328 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.9 t -60.54 105.49 0.44 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.997 -172.207 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 80.92 17.89 71.34 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.534 1.146 . . . . 0.0 110.993 170.689 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 35.2 ttp180 -90.76 140.52 29.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 0.763 . . . . 0.0 110.294 179.602 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.8 m -113.52 163.55 14.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 110.348 -177.241 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 71.1 m95 -127.56 135.41 50.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 107.963 172.819 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 79.9 mtp180 -131.99 147.35 52.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 -178.006 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -116.52 163.22 16.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.271 -171.797 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.99 152.58 28.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 176.832 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 68.3 m-20 -75.61 144.71 41.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.147 . . . . 0.0 109.261 -178.033 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 9.1 mm -122.21 150.49 25.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.293 172.904 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 41.9 m-80 64.42 120.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -176.92 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -165.98 106.71 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 110.999 -174.852 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 92.5 t -107.96 -58.79 3.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 158.69 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 32.7 p -167.44 144.84 4.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 110.013 177.861 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 142.48 -169.61 25.42 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.491 1.119 . . . . 0.0 111.013 174.903 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 93.1 m-85 -89.66 173.68 8.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 0.757 . . . . 0.0 110.998 177.325 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 2.7 mmp_? -77.76 133.67 38.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.327 -152.378 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 16.9 p30 -98.98 165.0 11.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.347 -165.852 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -96.1 -4.13 43.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.1 . . . . 0.0 109.288 -176.921 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -85.39 104.75 15.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 -178.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 95.7 mtt180 -139.68 157.35 45.91 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 110.28 -164.43 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.4 tp -116.59 129.29 56.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 176.462 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.9 t -122.5 119.23 57.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.337 -174.135 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 48.1 p90 -130.13 152.26 49.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 111.034 -169.814 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 60.1 p -92.38 174.19 7.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.981 -176.707 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.0 m -59.63 -42.99 93.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 -177.557 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.9 p-10 -95.15 17.37 14.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -176.028 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.6 m95 68.94 55.74 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 107.993 165.911 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -102.06 121.58 42.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 0.0 109.248 157.287 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 3.5 mt -114.52 138.25 45.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -156.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 60.6 m-85 -141.78 141.21 33.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.981 173.201 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.33 162.65 12.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -179.776 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 2.8 t -156.64 144.36 19.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.398 173.811 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 67.3 p -116.97 -1.13 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.379 171.912 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -115.72 32.05 6.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -164.891 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 101' ' ' HIS . . . . . 0.458 ' C ' ' CG ' ' A' ' 102' ' ' TYR . 7.9 t-80 66.99 52.97 0.85 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.569 172.897 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.458 ' CG ' ' C ' ' A' ' 101' ' ' HIS . 1.2 p90 29.09 63.55 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 111.006 -171.109 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.25 -50.85 3.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 164.483 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.8 p -131.45 165.73 22.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.415 173.178 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.2 m-85 -140.33 160.73 39.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 111.014 -162.044 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 55.0 m -141.66 132.43 25.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.375 170.264 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 64.5 ttt180 -74.59 129.11 37.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 110.278 178.885 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.455 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -113.0 -22.84 4.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.27 177.539 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 109' ' ' ARG . . . . . 0.455 ' N ' HD13 ' A' ' 108' ' ' ILE . 46.8 tpt85 . . . . . 0 C--O 1.25 1.112 0 CA-C-O 116.972 -1.49 . . . . 0.0 110.298 176.567 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 7.3 m -95.82 158.64 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -178.304 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 70.4 mt -89.89 116.67 31.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.424 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -158.94 41.34 0.23 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -167.865 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.4 p -120.7 162.57 19.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 110.44 169.056 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 67.9 m-85 -62.49 -47.13 85.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 111.021 -176.774 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -69.54 -40.51 76.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 179.031 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.84 -53.42 30.96 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.477 1.111 . . . . 0.0 110.97 -170.445 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.8 t -64.5 -40.68 89.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 0.762 . . . . 0.0 109.326 -178.871 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.15 -42.72 77.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.528 1.143 . . . . 0.0 109.324 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.85 -39.64 87.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -178.107 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 28.3 t80 -70.08 -33.78 72.33 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 110.96 -173.287 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.8 mt -56.54 -57.71 11.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 171.727 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.4 mm -54.75 -43.5 66.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 109.293 -176.03 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.8 ttt-85 -72.47 -63.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 -168.545 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 4.9 m-30 -89.59 -11.8 41.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 -170.196 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 28.0 ttmt 69.01 38.68 1.93 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.491 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 20.7 ptt-85 -169.11 172.8 7.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.286 172.854 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 55.7 mt -72.04 164.68 56.91 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 170.823 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 166.72 28.61 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.48 1.779 . . . . 0.0 111.033 164.321 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -89.98 4.13 51.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 -167.251 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 37.0 p-10 -81.23 -5.13 57.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.316 178.6 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.2 m-85 -111.74 119.51 38.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.976 174.78 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.543 HD12 ' HB3' ' A' ' 28' ' ' GLN . 38.6 pt -104.94 167.77 2.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 166.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.02 162.98 22.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.412 -174.929 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 80.8 mttt -55.52 -47.74 75.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 176.799 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.4 m -58.8 -30.8 67.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.974 -175.462 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.543 ' HB3' HD12 ' A' ' 24' ' ' ILE . 1.4 tt0 -70.86 -58.92 3.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 -179.604 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -48.35 -44.06 34.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 177.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.26 -39.86 89.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.967 -172.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.81 -36.4 81.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 109.303 178.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 56.5 mt -73.14 -18.63 61.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.432 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.96 13.63 9.11 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.489 1.118 . . . . 0.0 110.995 167.054 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 23.9 t90 -61.98 143.03 57.11 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 168.696 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 40.0 t -121.95 139.82 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 171.375 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -89.17 53.08 2.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -168.544 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 4.0 p -176.69 -49.09 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.966 -179.048 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.5 mptt -110.72 145.33 38.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.267 175.462 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 76.09 133.75 0.47 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.477 1.111 . . . . 0.0 111.009 178.335 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.6 p-10 -83.68 164.61 19.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 0.741 . . . . 0.0 109.3 -178.323 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.2 tp -73.05 -57.2 4.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -169.412 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.65 -30.11 20.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -168.148 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 15.7 tp10 -55.61 -51.95 65.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.268 -178.606 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 91.7 t -92.4 -34.51 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 -168.382 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.81 86.49 48.06 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 177.84 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 153.48 41.84 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.444 1.76 . . . . 0.0 110.955 -174.858 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.06 2.09 70.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.975 176.071 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 9.7 mptt -131.11 133.02 45.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 0.787 . . . . 0.0 109.284 -161.841 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -108.25 -173.32 2.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 110.038 169.018 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 39.2 mm -88.74 145.39 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.328 169.227 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 177.7 168.77 37.81 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.548 1.155 . . . . 0.0 111.006 162.826 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.8 10.76 71.98 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 111.006 -0.837 . . . . 0.0 111.006 177.482 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -99.39 157.14 16.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 0.78 . . . . 0.0 109.28 179.32 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 98.4 t -80.25 143.5 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.159 . . . . 0.0 109.314 -173.902 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -117.38 147.03 43.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.482 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 31.1 t -70.52 99.03 1.55 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 110.046 -171.478 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 28.5 t-20 -83.12 -39.9 20.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 176.159 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 81.5 mtp180 -60.83 -45.42 94.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.095 . . . . 0.0 110.342 -170.909 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 17.9 tt0 -105.73 38.87 1.89 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.294 173.899 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -107.4 -103.26 2.86 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.535 1.147 . . . . 0.0 110.976 -172.713 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -175.54 -44.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 0.755 . . . . 0.0 110.3 -158.008 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt -84.73 156.03 61.64 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.57 1.169 . . . . 0.0 109.293 -178.25 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -177.78 3.71 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.543 1.812 . . . . 0.0 110.997 -177.148 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 33.1 t -158.52 107.45 1.97 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.986 174.1 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -70.96 174.03 6.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 167.609 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 45.5 t -58.58 109.2 0.75 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.003 -177.864 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 86.15 15.95 63.74 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 171.784 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 42.8 ttm180 -88.15 108.88 19.49 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 0.745 . . . . 0.0 110.283 175.336 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.1 m -95.02 161.71 14.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 174.641 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 74.3 m95 -128.36 138.69 52.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 107.996 178.286 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 33.5 mtt180 -131.27 151.21 51.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 110.305 173.716 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.0 pt-20 -111.19 162.8 14.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 110.292 -177.625 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -156.75 150.2 24.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.27 174.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -73.88 148.11 42.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -176.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.428 ' O ' ' CB ' ' A' ' 76' ' ' ASN . 11.3 mm -123.04 155.0 28.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.242 169.752 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 76' ' ' ASN . . . . . 0.428 ' CB ' ' O ' ' A' ' 75' ' ' ILE . 9.0 m120 80.17 -53.11 0.37 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 174.018 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 15.3 t80 52.56 89.07 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 178.208 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 54.2 t -107.38 -36.43 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.27 174.783 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 1.4 p 82.34 156.71 0.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.003 165.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 78.94 154.03 7.71 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 -157.694 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 98.0 m-85 46.57 -178.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 0.725 . . . . 0.0 110.997 -164.114 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 38.5 mmm-85 -85.34 149.79 25.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 176.203 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 12.3 p30 -66.4 158.86 28.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.861 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -147.2 -56.96 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.279 -176.892 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -68.39 118.2 11.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 178.04 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 60.9 mtm180 -141.98 150.78 41.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -164.097 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.5 tp -106.51 132.83 52.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 164.393 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 6.0 t -126.88 118.49 50.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 109.327 -174.316 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -130.1 149.85 51.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.431 1.082 . . . . 0.0 111.003 -168.499 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -90.23 172.71 8.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.136 . . . . 0.0 109.98 -172.461 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 71.0 m -54.87 -50.28 69.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.019 176.783 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 21.1 p-10 -94.93 20.15 9.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.253 -174.337 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 26.2 m95 72.05 47.5 0.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.162 . . . . 0.0 108.043 157.268 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.9 mp -96.32 122.83 39.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.304 157.068 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 95' ' ' ILE . . . . . 0.465 HD12 ' CB ' ' A' ' 109' ' ' ARG . 38.3 mt -110.26 139.42 33.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -161.913 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 66.0 m-85 -140.36 159.83 41.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 110.994 169.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.06 162.44 19.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 178.562 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.1 t -157.88 137.63 12.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.419 172.42 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 33.6 p -109.03 -6.79 15.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 110.424 169.4 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -115.64 33.41 5.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.255 -155.114 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 101' ' ' HIS . . . . . 0.452 ' C ' ' CD1' ' A' ' 102' ' ' TYR . 49.5 t60 65.85 52.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.618 172.491 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.452 ' CD1' ' C ' ' A' ' 101' ' ' HIS . 19.0 p90 28.5 56.28 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 111.006 -171.255 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -93.69 -45.1 7.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 168.157 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 26.1 p -133.86 170.34 15.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 110.402 168.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.7 m-85 -140.07 162.04 36.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 -178.33 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 54.6 m -137.1 132.78 34.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.383 173.802 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 53.1 ttt-85 -77.27 127.13 32.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 179.85 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.816 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -105.49 -41.49 6.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 -173.046 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 109' ' ' ARG . . . . . 0.465 ' CB ' HD12 ' A' ' 95' ' ' ILE . 9.7 tpt180 . . . . . 0 C--O 1.25 1.121 0 CA-C-O 117.0 -1.476 . . . . 0.0 110.254 173.698 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 14.4 p -153.85 146.77 14.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 179.879 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 83.2 mt -89.9 113.34 25.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 175.932 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.5 p-10 -159.11 36.81 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.248 -175.446 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 38.8 p -118.12 167.64 11.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.414 175.538 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.7 m-85 -64.06 -55.0 25.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.943 -169.158 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -72.08 -24.93 61.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.281 -176.259 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -79.17 -52.04 5.06 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.536 1.147 . . . . 0.0 110.998 -171.804 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 61.7 t -61.48 -39.62 83.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 0.74 . . . . 0.0 109.29 175.765 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.25 -43.64 83.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.13 . . . . 0.0 109.274 179.131 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -64.88 -41.31 95.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 109.28 -179.238 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 24.6 t80 -67.81 -33.77 75.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 111.046 -172.806 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.2 mt -58.16 -58.99 6.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 172.149 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.0 mm -54.72 -41.73 57.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.251 -174.767 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.4 ttm180 -73.76 -65.5 0.82 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 -170.117 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 87.8 m-85 -91.36 -8.36 48.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 111.011 -167.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 70.7 tttt 67.9 38.29 2.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 176.262 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.0 ptt180 -165.27 175.49 9.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 170.85 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 53.6 mt -73.47 164.26 62.36 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 109.266 166.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 166.79 28.47 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.518 1.799 . . . . 0.0 111.032 164.48 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -87.47 3.85 45.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 109.276 -167.554 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.1 p-10 -81.0 -4.96 56.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 178.913 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -114.87 119.92 38.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.959 174.694 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.8 pt -105.05 167.96 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 164.664 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -84.22 165.89 18.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.393 -177.252 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.5 mttt -54.62 -42.44 71.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 176.756 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 37.3 m -60.24 -37.64 81.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 110.001 -174.58 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 17.0 mm100 -75.05 -45.04 44.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.257 -174.814 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.13 -48.75 61.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 172.755 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.29 -41.36 96.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.01 -173.873 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.95 -38.97 90.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 -177.277 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 36.9 mt -69.29 -24.57 63.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.919 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.73 36.1 1.31 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.502 1.126 . . . . 0.0 110.992 172.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 22.5 t90 -85.23 133.55 34.17 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 173.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.61 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 13.8 t -105.02 -26.93 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.275 -167.402 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.61 ' HB3' ' O ' ' A' ' 35' ' ' VAL . . . 74.66 -65.61 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -171.063 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 32.9 t -59.55 -50.82 72.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.024 -171.752 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.6 mmtm -97.0 -79.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 -170.588 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -80.67 151.21 32.09 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.539 1.149 . . . . 0.0 111.027 -170.609 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.7 p-10 -85.38 170.66 12.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 0.752 . . . . 0.0 109.265 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 17.5 tp -74.06 -59.34 2.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -167.105 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.16 -25.28 31.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 -167.756 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 42.8 tt0 -51.16 -60.15 3.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.269 177.891 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.7 p -99.82 -24.11 4.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 109.303 -165.063 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.81 85.87 56.77 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 172.871 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 152.68 40.92 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.535 1.808 . . . . 0.0 110.974 -174.729 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 71.95 9.45 71.06 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.457 1.098 . . . . 0.0 110.947 174.616 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 8.2 mptt -131.43 134.49 46.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 0.772 . . . . 0.0 109.249 -162.456 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -115.53 -176.57 2.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.002 168.342 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 34.0 mm -85.47 140.64 15.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 171.871 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -177.31 168.72 40.6 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 165.259 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 85.56 7.9 81.3 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -96.94 161.55 13.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 0.79 . . . . 0.0 109.316 -179.078 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 26.9 t -80.9 139.63 17.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -173.313 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -110.14 -24.04 10.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 110.958 173.26 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 3.0 m 76.29 136.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.968 167.509 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 64.8 t30 -142.53 150.7 40.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 -178.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 37.3 ptt180 -145.41 26.0 1.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.249 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER 63.47 112.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 -170.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 171.74 -42.32 0.18 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 -175.889 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 4.9 mmp_? -115.83 -53.02 2.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 0.754 . . . . 0.0 110.279 170.293 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.9 mt -110.51 155.58 41.85 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 -177.897 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -175.71 2.5 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.47 1.774 . . . . 0.0 111.016 -177.205 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 20.0 m 62.85 97.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 110.047 166.876 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -139.53 -176.96 4.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.287 -176.133 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 99.1 p 51.94 59.61 4.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.988 173.422 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 128.3 -15.88 6.06 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.563 1.165 . . . . 0.0 110.976 176.607 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.4 tpm_? -110.23 126.44 54.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 0.746 . . . . 0.0 110.275 175.026 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.0 m -99.66 159.35 15.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.386 -175.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 49.0 m95 -128.04 133.23 49.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 107.995 -179.491 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 37.6 mmm-85 -122.07 140.14 52.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 110.236 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -113.02 163.61 14.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.268 -173.21 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.2 150.03 26.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.284 175.216 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 48.7 m-20 -76.36 146.89 38.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.275 -174.305 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.0 mm -124.78 128.92 73.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 0.0 109.334 175.154 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 4.3 m120 50.51 63.2 2.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.11 . . . . 0.0 109.321 177.774 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -168.14 99.6 0.44 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.981 172.777 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 42.3 t -107.87 -55.46 5.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 -179.861 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 86.6 p -112.49 164.94 12.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.977 -167.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 79.0 -121.82 5.66 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.499 1.125 . . . . 0.0 111.028 170.295 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 62.1 m-85 -78.97 173.65 12.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 0.766 . . . . 0.0 111.005 -170.925 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 11.0 mmp_? -76.24 158.79 31.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.286 -172.683 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 11.4 p30 -64.36 159.66 20.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -176.81 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -155.58 -47.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.108 . . . . 0.0 109.307 179.925 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -74.74 119.23 18.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.286 163.626 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 37.7 mtp180 -146.58 165.78 28.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -171.304 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.6 tt -136.33 139.47 42.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.0 t -124.86 132.8 70.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 0.0 109.316 -176.751 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -130.28 148.2 52.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.99 178.437 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 42.3 p -89.72 -179.14 5.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.983 -173.46 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.4 m -70.01 -33.66 72.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.026 -177.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 24.0 p30 -102.23 16.88 24.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -179.794 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 18.7 m95 69.82 55.15 0.35 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 166.149 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.6 mt -99.96 123.17 43.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.267 157.163 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 9.6 mt -114.24 134.87 55.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -161.556 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 64.9 m-85 -142.49 141.64 32.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 110.959 174.347 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.8 ptmm? -103.03 159.82 15.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.285 178.424 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.6 t -153.18 136.35 15.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 110.405 173.472 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 23.8 p -96.62 -11.83 24.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.4 175.776 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -115.39 10.83 15.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.314 -157.298 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 53.4 t-80 59.86 72.1 0.54 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.568 1.167 . . . . 0.0 109.605 176.789 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 59.32 40.43 21.2 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 110.956 165.149 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.53 -58.66 1.85 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 162.446 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 14.9 p -131.16 168.75 16.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 110.418 176.156 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 71.1 m-85 -140.15 160.13 40.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 111.042 -172.925 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 52.5 m -138.01 131.81 31.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 110.387 172.725 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 8.4 tmm_? -71.89 136.07 46.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.169 . . . . 0.0 110.296 -179.024 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.793 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -115.93 -38.21 2.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 174.608 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.09 0 CA-C-O 116.941 -1.504 . . . . 0.0 110.325 162.284 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 8.1 m -86.77 160.19 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.365 -179.507 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 41.0 mm -89.97 116.03 30.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 0.0 109.296 179.496 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 26.6 p-10 -159.11 41.36 0.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -170.22 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 76.6 p -123.18 165.63 16.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.374 170.699 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 77.2 m-85 -62.42 -48.54 79.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 111.001 -175.336 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 62.0 m-20 -73.79 -34.57 64.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.283 -178.394 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.37 -53.63 24.22 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.532 1.145 . . . . 0.0 110.99 -173.445 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 62.8 t -65.46 -39.17 84.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 0.792 . . . . 0.0 109.307 -177.843 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.19 -45.27 65.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 178.616 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -70.84 -39.14 73.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -177.407 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 22.1 t80 -64.97 -32.47 74.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 110.993 -173.757 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.73 -57.32 12.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.451 1.094 . . . . 0.0 109.281 176.203 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -58.94 -39.0 76.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -176.258 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 24.3 ttt-85 -68.79 -64.45 0.86 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 110.296 -171.172 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 82.6 m-85 -90.98 -7.78 51.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.972 -170.769 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 38.8 tttp 67.59 34.05 4.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.296 179.182 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 11.1 ptt180 -169.16 176.89 5.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 172.558 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.9 mt -68.35 164.97 38.58 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.324 168.583 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 164.8 32.71 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.406 1.74 . . . . 0.0 111.041 164.336 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -90.12 5.84 45.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -167.13 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 40.3 p-10 -81.24 -5.05 57.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 175.936 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 19.6 m-85 -111.69 123.47 50.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 111.024 171.86 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.738 HD12 ' HB3' ' A' ' 28' ' ' GLN . 35.1 pt -107.72 171.18 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.329 164.941 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -84.7 164.92 18.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.392 -173.891 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 80.4 mttt -57.51 -46.49 83.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 177.103 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 70.1 m -57.72 -30.33 65.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 110.017 -174.186 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.738 ' HB3' HD12 ' A' ' 24' ' ' ILE . 2.3 tt0 -72.0 -58.16 3.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.276 -178.656 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.12 -42.75 40.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 177.256 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.19 -39.2 89.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -173.086 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.57 -36.6 78.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 177.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 69.0 mt -74.9 -15.37 60.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 0.0 109.34 -178.284 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 115.16 9.2 13.63 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 166.26 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.455 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 24.1 t90 -59.99 139.09 57.66 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 171.056 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 25.5 t -104.2 -32.62 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 109.336 -160.334 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.455 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 66.24 33.67 7.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.438 1.086 . . . . 0.0 109.32 176.133 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 32.6 t -161.38 -57.62 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.99 177.119 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.72 -73.2 0.59 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.329 -178.19 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -71.0 151.18 48.68 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.444 1.09 . . . . 0.0 110.992 -173.817 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.5 p-10 -88.49 168.44 12.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 0.763 . . . . 0.0 109.3 176.829 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.1 tp -69.79 -57.29 5.28 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.277 -168.896 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.87 -24.82 62.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.275 -167.284 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 37.6 tt0 -58.12 -48.47 80.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.787 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 86.9 t -94.62 -43.15 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.323 -168.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -136.68 86.65 21.95 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.148 . . . . 0.0 109.312 -175.067 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 170.03 21.32 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.497 1.788 . . . . 0.0 110.991 -172.925 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 96.53 -7.67 66.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.474 1.109 . . . . 0.0 110.954 152.721 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.435 ' HG2' ' N ' ' A' ' 49' ' ' SER . 0.0 OUTLIER -155.83 164.85 38.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 0.745 . . . . 0.0 109.282 -166.2 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 49' ' ' SER . . . . . 0.435 ' N ' ' HG2' ' A' ' 48' ' ' LYS . 66.4 m -118.09 174.34 6.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.013 -177.208 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 38.9 mm -78.0 148.58 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.247 171.377 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.81 168.01 35.55 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.534 1.146 . . . . 0.0 110.975 164.631 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.79 11.95 69.79 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 177.684 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -97.25 163.6 12.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.769 . . . . 0.0 109.287 176.154 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 93.1 t -80.36 145.29 9.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.161 . . . . 0.0 109.36 -169.877 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 71.9 t80 -95.99 147.15 24.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.996 -177.208 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 34.3 p -75.74 80.01 2.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 110.01 179.275 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 27.3 t-20 -76.46 -36.62 57.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 178.169 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 33.4 mtp-105 -61.56 122.12 14.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.297 179.789 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 4.5 mp0 51.02 36.65 15.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.308 -175.409 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -95.23 -91.64 1.73 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.532 1.145 . . . . 0.0 111.025 -173.696 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.21 -47.02 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 0.743 . . . . 0.0 110.305 -170.009 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt -86.82 155.23 55.91 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.885 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -179.45 4.99 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.509 1.794 . . . . 0.0 111.015 -176.3 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 13.0 p -160.48 108.56 1.62 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 173.401 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.35 168.84 19.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 171.326 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 43.5 t -61.72 112.39 2.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.001 179.752 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 104.59 -8.93 47.97 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.483 1.114 . . . . 0.0 111.021 174.884 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 41.7 ttm180 -84.78 125.97 33.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 0.768 . . . . 0.0 110.299 178.906 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 6.9 m -123.5 159.05 29.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.42 170.473 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 62.7 m95 -119.14 147.2 44.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 108.001 -174.591 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 84.7 mtt-85 -135.94 149.5 48.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 171.647 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.8 pt-20 -115.24 159.2 21.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.288 -174.314 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.14 150.96 27.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 176.701 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 50.8 m-20 -78.7 143.25 36.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -175.421 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.9 mm -122.77 130.25 74.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 170.321 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 3.7 m120 52.11 80.58 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 175.812 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 43.7 t80 -156.41 86.16 1.01 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.979 -174.047 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 58.1 t -107.74 -43.57 6.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -178.368 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 24.9 t -66.61 179.53 1.03 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.022 -178.419 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -77.82 -136.46 0.94 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.488 1.117 . . . . 0.0 111.016 -172.488 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 97.7 m-85 48.55 -176.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 0.0 111.01 -168.151 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 13.1 mmp_? -89.2 148.52 23.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 110.324 173.942 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 8.8 p30 -65.47 147.08 54.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 179.836 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -134.39 -52.2 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.326 178.251 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.02 114.99 5.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.309 174.325 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 63.6 mtm-85 -140.73 157.27 45.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.319 -172.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.1 tt -118.11 135.01 54.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 168.307 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 7.3 t -124.28 130.26 73.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.326 -174.038 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.3 p90 -130.28 147.14 51.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 111.0 -175.617 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 63.4 p -89.94 172.91 8.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.026 -175.756 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 14.7 m -57.07 -45.76 83.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 109.995 178.293 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 19.1 p-10 -95.34 20.54 9.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -175.731 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 23.3 m95 69.22 54.88 0.42 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 108.018 161.41 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.0 mt -104.0 122.35 45.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 109.282 160.765 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 19.0 mt -111.47 132.87 58.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -159.523 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 75.1 m-85 -140.04 153.14 46.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 110.951 174.211 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.0 pttm -117.66 158.91 23.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.339 178.527 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.8 t -150.35 144.43 25.49 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.101 . . . . 0.0 110.423 170.708 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 60.4 p -126.31 9.28 7.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.393 168.617 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -115.57 30.4 7.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 -170.287 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 101' ' ' HIS . . . . . 0.458 ' O ' ' C ' ' A' ' 102' ' ' TYR . 7.4 t-80 68.02 51.34 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.617 174.316 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.458 ' C ' ' O ' ' A' ' 101' ' ' HIS . 5.9 p90 29.84 57.63 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 111.006 -172.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -97.97 -44.7 6.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 167.729 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 28.0 p -135.46 169.62 17.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 110.351 169.514 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 66.1 m-85 -140.14 157.66 45.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 -171.406 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 86.3 m -133.32 134.21 43.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.358 176.17 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 56.0 ttt-85 -77.36 130.28 36.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.31 -176.726 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.818 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -103.64 -39.83 6.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.346 -176.756 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 10.0 ttm-85 . . . . . 0 C--O 1.25 1.099 0 CA-C-O 116.982 -1.485 . . . . 0.0 110.251 169.324 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 36.0 m -135.26 166.61 27.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 179.807 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 58.8 mt -89.73 141.11 14.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 176.533 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 46.1 p-10 -159.4 38.17 0.2 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 109.288 -179.355 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 30.1 p -110.7 171.77 7.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -172.188 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 68.0 m-85 -65.78 -49.66 67.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.945 -179.324 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 64.0 m-20 -71.93 -34.08 68.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 -176.628 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.21 -50.6 9.98 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.454 1.096 . . . . 0.0 110.997 -172.084 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 56.4 t -59.17 -41.47 83.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.562 0.801 . . . . 0.0 109.293 175.588 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.17 -36.23 70.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.335 -176.348 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.49 -48.11 70.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -178.495 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 -62.78 -34.3 76.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.975 -170.838 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -55.32 -55.23 33.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.285 177.717 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.4 mm -60.09 -43.4 92.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.138 . . . . 0.0 109.316 179.181 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttt85 -64.67 -63.87 1.01 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 -165.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 27.7 m-85 -98.79 -0.59 42.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.978 -171.326 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.1 tmtp? 73.54 29.04 1.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 109.352 175.528 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 22.2 ptt-85 -170.57 173.07 5.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 177.055 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.6 mt -61.95 164.98 8.91 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 175.773 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 167.14 27.71 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.512 1.796 . . . . 0.0 111.029 166.664 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 34.1 t70 -89.17 5.56 44.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -168.205 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 44.0 p-10 -79.29 -9.78 59.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.324 177.402 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.9 m-85 -112.67 125.48 54.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 177.591 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 29.5 pt -105.69 167.89 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 166.734 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.99 162.34 21.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 110.385 179.54 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 21.7 mtpp -53.33 -41.98 66.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 174.746 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.7 m -59.02 -38.04 78.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.163 . . . . 0.0 110.021 -174.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 37.5 mm-40 -73.57 -46.39 47.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 110.292 -174.345 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -53.37 -44.92 68.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.168 . . . . 0.0 109.268 174.351 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.6 -39.69 88.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.995 -173.059 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.79 -37.56 79.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.143 . . . . 0.0 109.33 178.327 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 43.9 mt -73.94 -20.34 60.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 -178.502 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.94 15.24 8.01 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.521 1.138 . . . . 0.0 110.993 167.501 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 22.3 t90 -59.78 143.86 49.92 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 166.295 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.5 t -127.11 142.45 43.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.294 170.068 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -86.43 54.92 3.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -178.321 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 38.1 m -165.54 -55.03 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 1.169 . . . . 0.0 110.012 -176.029 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 99.2 mttt -130.03 155.72 45.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.283 176.691 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 74.94 106.19 0.09 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.162 . . . . 0.0 111.031 -177.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.9 p-10 -64.81 165.1 11.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 0.773 . . . . 0.0 109.222 -179.557 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.0 tp -66.67 -57.56 6.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 -168.784 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.69 -26.92 47.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 -167.881 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 42.2 tt0 -56.27 -50.15 72.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.592 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 57.8 t -96.79 -35.58 5.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.263 -167.795 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -127.94 86.13 58.93 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 175.344 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 138.23 22.68 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.46 1.769 . . . . 0.0 110.987 -176.631 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.23 22.27 48.88 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 163.932 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.03 155.78 34.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 0.756 . . . . 0.0 109.326 172.559 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.0 m -116.11 -172.04 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.98 178.005 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 40.1 mm -84.13 147.55 5.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 172.917 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.76 165.6 34.25 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.514 1.133 . . . . 0.0 110.993 162.465 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.25 10.15 75.01 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 177.394 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -97.67 161.09 13.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.484 0.755 . . . . 0.0 109.281 177.899 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 23.1 t -80.54 148.11 5.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.313 -162.305 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' PHE . . . . . 0.507 ' CD1' HG11 ' A' ' 88' ' ' VAL . 31.7 t80 -85.49 -13.02 50.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 111.023 -160.661 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 10.4 t 59.32 81.39 0.17 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 0.0 110.057 -168.145 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 20.7 m120 -76.45 -178.4 4.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 171.943 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 32.7 ttp180 79.15 51.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 110.299 169.906 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 34.2 tt0 -128.03 -54.37 1.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.578 1.174 . . . . 0.0 110.316 157.442 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 147.87 70.41 0.01 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.524 1.14 . . . . 0.0 111.047 174.565 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 45.4 mmt-85 -132.34 -69.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 0.773 . . . . 0.0 110.31 179.594 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.9 mt -110.15 153.49 43.25 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 109.289 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 107.13 2.41 Favored 'Trans proline' 0 C--N 1.361 1.206 0 O-C-N 124.447 1.762 . . . . 0.0 111.04 -175.248 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 35.1 t -101.02 160.78 14.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.132 . . . . 0.0 109.982 170.622 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -159.99 172.96 16.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 0.0 109.294 -177.105 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 49.5 m -61.54 104.12 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 109.95 177.447 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 108.53 -15.27 35.28 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.507 1.129 . . . . 0.0 111.003 176.798 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 53.3 ttp180 -108.93 107.92 18.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 0.76 . . . . 0.0 110.328 -179.338 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.8 m -123.21 154.66 38.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.425 -179.502 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 48.5 m95 -112.91 146.85 38.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 108.018 -168.815 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 50.0 mtt85 -135.2 143.86 46.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 110.308 178.793 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -105.1 166.14 10.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -172.823 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.83 149.28 18.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 174.301 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 14.8 m-20 -76.58 143.41 40.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -172.933 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 12.4 mm -124.26 126.39 72.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 109.285 170.922 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 5.5 m120 45.37 68.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.259 -177.292 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -159.72 95.25 1.19 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 177.268 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 61.4 t -107.7 -41.34 5.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.552 1.157 . . . . 0.0 109.296 179.717 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 69.1 m -59.01 165.46 2.43 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.966 177.579 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.427 ' C ' ' O ' ' A' ' 81' ' ' PHE . . . -74.14 -152.1 2.48 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.46 1.1 . . . . 0.0 111.054 -172.609 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 81' ' ' PHE . . . . . 0.427 ' O ' ' C ' ' A' ' 80' ' ' GLY . 96.7 m-85 43.5 175.36 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 0.749 . . . . 0.0 111.011 -149.107 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 5.3 mmp_? -90.42 162.42 15.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.447 1.092 . . . . 0.0 110.271 -173.065 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 16.1 p30 -63.83 158.03 23.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.284 -170.5 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -135.96 -51.63 0.73 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.573 1.17 . . . . 0.0 109.337 174.164 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -75.22 113.67 12.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.246 168.668 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 46.3 mtp180 -130.59 155.12 47.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.301 -166.85 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.8 tt -122.34 132.3 54.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 162.821 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.507 HG11 ' CD1' ' A' ' 55' ' ' PHE . 9.4 t -126.49 130.07 71.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 109.303 -174.279 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 44.7 p90 -130.43 148.34 52.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.974 -175.756 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 51.5 p -89.94 177.51 6.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.988 -171.89 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 67.6 m -59.81 -47.14 86.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 110.021 175.588 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -92.84 12.44 23.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.276 -176.696 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 47.8 m95 73.82 47.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 107.984 159.926 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.5 mt -90.02 123.48 33.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 158.014 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.5 mt -109.23 133.0 55.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -164.372 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.8 m-85 -139.46 152.67 47.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.993 174.278 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.07 163.8 17.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 0.0 109.279 178.508 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 5.1 t -155.61 146.91 22.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.395 174.135 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 26.1 p -119.08 3.51 11.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 110.375 172.603 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -115.04 5.95 15.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.328 -166.098 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 81.8 t60 58.67 85.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.592 176.409 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.5 t80 60.66 28.19 17.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 111.008 159.936 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.59 -64.09 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.28 168.429 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.5 p -134.29 166.89 21.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 110.392 -177.355 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 66.3 m-85 -140.32 162.6 34.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 110.975 -174.552 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 53.2 m -140.78 133.12 28.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.418 174.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 4.4 tpp85 -73.56 127.21 32.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.332 178.181 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.514 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -111.97 -23.65 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.319 175.36 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 109' ' ' ARG . . . . . 0.514 ' N ' HD13 ' A' ' 108' ' ' ILE . 24.2 ptt-85 . . . . . 0 C--O 1.25 1.098 0 CA-C-O 117.015 -1.469 . . . . 0.0 110.313 179.821 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 79.0 t -80.59 128.87 38.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.808 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.7 mm -89.88 129.51 40.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 0.0 109.29 179.068 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 34.3 p-10 -159.35 37.88 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -174.211 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 40.5 p -114.6 171.78 7.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.38 -179.495 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.453 ' CD1' HG21 ' A' ' 75' ' ' ILE . 83.3 m-85 -64.79 -54.54 29.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.962 -175.923 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -78.18 -23.58 47.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 -174.844 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -72.85 -54.38 7.29 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.484 1.115 . . . . 0.0 111.01 -178.359 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 50.8 t -61.95 -37.76 79.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.431 0.724 . . . . 0.0 109.281 179.902 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.77 -40.32 69.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.27 -41.71 66.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 -174.951 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -59.35 -39.78 84.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.997 -179.177 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mt -56.06 -57.53 11.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 176.47 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.8 mm -54.8 -45.29 74.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -176.342 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 24.9 ttt180 -72.02 -64.95 0.84 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 110.272 -168.567 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 51.8 m-85 -89.64 -10.56 45.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.997 -168.34 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 67.9 tttt 70.0 34.68 2.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.298 178.043 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.3 ptm180 -166.48 170.33 12.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 110.315 172.158 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.7 mt -65.02 166.4 12.72 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.15 . . . . 0.0 109.276 170.554 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 166.68 28.7 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.517 1.798 . . . . 0.0 110.976 163.276 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.2 t70 -88.63 3.66 49.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -167.699 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 40.6 p-10 -81.22 -6.48 58.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 -179.486 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.8 m-85 -111.34 118.1 34.92 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.989 176.543 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.606 HD12 ' HB3' ' A' ' 28' ' ' GLN . 41.0 pt -103.04 172.41 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 168.898 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -88.74 168.33 12.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 110.431 -176.307 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 41.2 mmtt -55.08 -55.69 28.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 176.878 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 32.8 m -59.4 -20.7 56.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.989 -172.01 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.606 ' HB3' HD12 ' A' ' 24' ' ' ILE . 0.2 OUTLIER -73.01 -66.66 0.65 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 173.767 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -43.94 -45.61 7.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.278 -179.409 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.23 -42.87 96.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.053 -174.291 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.12 -38.39 82.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -173.715 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 73.6 mt -64.15 -65.26 0.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.242 179.59 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 166.03 44.21 0.02 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 160.214 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 21.1 t90 -85.74 131.92 34.23 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.991 -1.115 . . . . 0.0 107.991 179.398 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 21.9 t -104.84 -18.09 7.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.316 -163.832 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.59 32.37 18.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 -174.61 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 11.7 t -168.76 -66.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 0.0 110.018 174.779 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.1 tptm -87.7 109.68 19.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 178.692 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 90.54 132.92 5.28 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.47 1.106 . . . . 0.0 111.014 178.831 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -77.91 170.39 16.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 0.74 . . . . 0.0 109.275 -177.651 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.0 tp -66.5 -58.97 4.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 -171.612 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.49 -29.45 16.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -170.079 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 41.7 tt0 -49.43 -58.99 4.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.26 -179.533 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 3.0 p -98.97 -23.91 4.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -166.542 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.12 86.11 52.36 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 173.369 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 152.56 41.01 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.515 1.797 . . . . 0.0 111.02 -174.394 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 75.05 5.78 77.07 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.523 1.14 . . . . 0.0 110.961 173.706 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 10.8 mptt -129.62 136.47 49.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 0.758 . . . . 0.0 109.29 -162.353 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -111.61 -173.82 2.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.967 161.96 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 29.2 mm -89.93 153.54 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.268 170.603 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 176.4 173.32 41.92 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.474 1.109 . . . . 0.0 110.94 162.622 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 83.12 13.1 77.99 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 177.638 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 44.2 m-20 -87.16 148.31 25.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 0.75 . . . . 0.0 109.32 173.436 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 24.0 t -80.76 134.74 26.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.265 179.748 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -113.75 -38.96 4.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.976 -178.18 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.4 t 69.04 125.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.999 176.086 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -66.07 124.26 22.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 178.505 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 98.3 mtt180 -134.67 157.76 45.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.26 -178.269 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 8.4 tt0 74.3 -61.67 0.48 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.508 1.13 . . . . 0.0 110.321 -174.456 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 125.07 49.72 0.2 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.499 1.124 . . . . 0.0 111.012 177.164 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 86.2 mtt-85 -96.11 -36.9 10.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 0.777 . . . . 0.0 110.281 176.936 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 8.1 mt -101.36 156.56 35.02 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 169.491 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 175.57 11.05 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.525 1.803 . . . . 0.0 110.971 -178.769 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 34.4 t -147.73 162.94 38.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 0.0 110.021 -174.755 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -156.62 169.28 25.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 -179.655 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 64.3 m -62.58 105.28 0.62 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -170.806 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 83.78 14.1 73.68 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.521 1.138 . . . . 0.0 111.022 171.341 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.6 ttp180 -91.15 141.74 28.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 0.772 . . . . 0.0 110.299 -178.58 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.0 m -125.61 160.44 29.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.428 -177.738 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 63.3 m95 -120.59 142.37 49.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 108.025 -178.374 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 18.3 mtt-85 -137.14 147.69 46.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 -174.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 1.7 pt-20 -113.41 165.17 12.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 110.331 -168.044 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -162.5 151.0 14.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 174.701 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 49.0 m-20 -77.97 143.67 37.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -174.787 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.453 HG21 ' CD1' ' A' ' 6' ' ' PHE . 38.2 mm -121.66 132.16 71.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 174.491 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 89.2 m-20 50.57 57.61 6.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 172.578 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -161.86 97.83 1.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 174.581 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 85.0 t -107.85 -56.29 4.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 175.757 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 16.2 m -102.76 168.98 8.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.014 -179.18 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 90.94 -129.21 9.67 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.513 1.133 . . . . 0.0 111.055 170.551 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 52.9 m-85 -91.33 177.81 6.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 0.767 . . . . 0.0 111.001 -166.032 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 8.7 mmm180 -52.92 140.82 23.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 173.572 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 7.2 p30 -63.3 151.18 41.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 177.415 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -147.33 -51.43 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.255 -178.029 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -62.4 124.48 21.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 165.227 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 2.5 mtt-85 -150.13 163.46 38.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 110.314 -162.294 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.5 tt -137.39 139.52 40.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 173.688 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.6 t -126.19 128.96 72.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -176.637 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -130.2 150.08 51.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -176.557 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -95.04 171.92 8.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.055 -177.361 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 44.8 m -59.35 -43.39 92.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.993 -175.373 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 41.6 p30 -97.18 17.17 17.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.331 -176.112 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.5 m95 72.28 53.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 161.692 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.7 mp -96.38 124.26 40.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 152.227 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 10.4 mt -121.2 134.69 63.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -160.501 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.3 m-85 -141.65 140.97 33.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 111.054 179.603 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -104.89 158.45 16.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.283 -177.221 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -152.98 137.18 16.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 110.407 176.593 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 20.8 p -104.2 -9.27 18.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.399 174.617 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 4.5 p30 -115.4 22.28 13.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.368 -164.605 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 101' ' ' HIS . . . . . 0.438 ' O ' ' C ' ' A' ' 102' ' ' TYR . 0.4 OUTLIER 73.79 63.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.589 166.055 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.438 ' C ' ' O ' ' A' ' 101' ' ' HIS . 3.9 p90 23.73 70.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 110.965 -162.476 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.36 -51.79 3.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 158.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 27.8 p -135.76 170.79 15.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.382 173.443 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -140.21 152.4 45.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -165.387 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 80.7 m -137.39 133.36 34.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.396 167.656 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 29.7 ttp180 -66.98 136.03 54.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -179.807 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.829 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -97.25 -42.63 11.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.292 -178.981 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 109' ' ' ARG . . . . . 0.401 ' N ' HD12 ' A' ' 108' ' ' ILE . 4.4 ttm-85 . . . . . 0 C--O 1.25 1.126 0 CA-C-O 117.0 -1.476 . . . . 0.0 110.277 177.747 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 6.6 p -65.58 146.5 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 178.158 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 66.1 mt -89.72 134.75 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.313 176.621 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 48.4 p-10 -159.32 41.26 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -176.311 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 42.5 p -117.98 171.64 7.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 -177.205 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 79.2 m-85 -61.85 -52.27 64.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 -175.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 27.3 m-20 -76.25 -26.04 55.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.341 -172.789 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -77.29 -50.86 6.43 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 -176.022 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 54.0 t -59.64 -39.44 79.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.488 0.757 . . . . 0.0 109.297 175.567 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.98 -36.67 75.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.333 -177.809 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.52 -43.66 80.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 -175.095 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 -62.12 -39.16 91.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 111.02 -177.77 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -55.42 -55.88 26.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 176.684 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 28.4 mm -54.95 -45.88 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 -178.87 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.2 ttt85 -66.64 -67.1 0.48 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -168.948 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 35.6 m-85 -95.92 -4.79 42.83 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.133 . . . . 0.0 110.961 -167.084 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 62.7 tttt 73.88 30.82 1.28 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 175.334 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 22.2 ptt-85 -167.45 171.71 10.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.304 176.202 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.3 mt -67.88 165.49 31.31 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 176.839 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 164.9 32.47 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.515 1.797 . . . . 0.0 111.007 167.667 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.3 t70 -90.3 3.34 53.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 -167.05 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 38.3 p-10 -80.83 -16.06 54.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.448 1.093 . . . . 0.0 109.319 178.279 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 13.5 m-30 -101.57 115.04 29.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 110.977 177.513 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 11.5 pt -92.42 176.87 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 109.291 173.005 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 p -93.73 172.5 8.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.138 . . . . 0.0 110.403 179.252 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 22.2 mmtm -55.05 -50.15 69.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 174.679 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.3 m -57.85 -34.58 69.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 -170.279 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 15.5 mm100 -69.86 -48.45 58.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 -177.387 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.61 -46.48 84.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 179.036 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.29 -40.88 98.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 110.039 -174.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.32 -37.47 87.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.277 -179.069 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.8 mt -71.51 -20.07 62.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.095 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.76 11.52 11.25 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 168.301 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.9 t90 -59.84 142.97 52.45 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 172.768 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 22.0 t -130.21 137.37 56.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 171.496 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -86.76 57.17 4.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -176.059 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -179.0 -50.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.115 . . . . 0.0 109.939 -173.609 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -84.48 -57.11 3.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 -170.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -127.78 140.81 12.09 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.475 1.11 . . . . 0.0 111.0 -169.21 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -70.35 166.69 19.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 0.781 . . . . 0.0 109.307 -179.861 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.0 tp -68.89 -58.76 3.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 -165.926 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -54.06 -28.56 39.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -167.205 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -58.51 -49.45 77.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 110.292 -176.487 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 72.0 t -94.28 -34.95 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 -170.309 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.03 86.07 55.61 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.113 . . . . 0.0 109.314 178.688 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 156.95 43.01 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.511 1.795 . . . . 0.0 111.013 -174.907 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 77.82 0.31 74.35 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.526 1.141 . . . . 0.0 111.025 174.163 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.5 mptt -128.55 135.77 49.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 0.766 . . . . 0.0 109.301 -159.745 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 3.6 m -114.74 -179.84 3.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 110.008 164.907 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 33.2 mm -91.07 151.58 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 172.102 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -176.13 166.55 37.73 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.479 1.112 . . . . 0.0 110.932 160.933 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 92.8 9.59 60.96 Favored Glycine 0 CA--C 1.53 1.027 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 -177.856 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 58.5 m-20 -84.64 157.67 21.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 0.752 . . . . 0.0 109.275 177.091 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.2 t -80.64 143.61 12.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -175.054 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' PHE . . . . . 0.497 ' CD1' HG11 ' A' ' 88' ' ' VAL . 65.0 t80 -86.73 -35.37 19.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.094 . . . . 0.0 111.002 -173.544 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 14.6 m 62.47 82.23 0.18 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.036 178.217 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 56.7 t-20 -80.33 83.35 6.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.33 -176.215 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -82.41 169.49 16.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 110.329 173.334 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.3 mp0 59.36 -84.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.31 -173.227 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 161.95 55.89 0.02 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.505 1.128 . . . . 0.0 110.965 -168.685 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 45.2 mtt180 -79.96 -74.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 0.727 . . . . 0.0 110.241 -167.277 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.5 mt -88.52 155.89 50.88 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 109.335 172.112 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 175.15 11.63 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.491 1.785 . . . . 0.0 110.982 -176.192 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 20.0 m 53.84 76.92 0.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 173.305 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -140.58 56.29 1.59 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.845 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 67.8 m -140.96 77.66 1.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.99 176.85 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 102.61 -11.45 56.45 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.499 1.124 . . . . 0.0 110.997 -170.187 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.9 ttm180 -109.38 133.73 52.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 0.778 . . . . 0.0 110.292 178.218 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.2 m -100.38 158.74 15.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.377 -171.225 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 68.1 m95 -128.23 146.08 50.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 108.008 175.78 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 25.3 mtt180 -137.07 151.1 48.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.305 174.082 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.3 pt-20 -112.91 168.86 9.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -176.557 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.61 153.25 22.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 174.873 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 37.7 m-20 -75.49 144.05 42.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.268 -173.807 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 44.7 mm -120.59 126.4 75.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.36 174.07 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 14.5 m120 70.32 -70.71 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -174.363 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 9.3 t80 43.43 87.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.981 -162.401 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 97.2 t -107.53 -40.32 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.257 169.516 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 78.3 p -56.16 162.47 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.133 . . . . 0.0 110.013 173.759 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -70.29 -109.74 0.04 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.526 1.142 . . . . 0.0 111.009 -176.259 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 46.7 m-85 -59.0 -179.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 0.768 . . . . 0.0 110.966 178.434 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 22.7 mmm180 -55.54 137.63 48.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.155 . . . . 0.0 110.31 -145.184 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 30.6 p-10 -97.5 166.1 11.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 -164.062 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -92.3 -34.57 14.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 -176.001 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -76.17 116.08 16.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -172.087 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 94.1 mtt180 -146.78 150.23 34.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 110.342 -171.544 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.6 tp -111.67 133.17 54.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 0.0 109.327 172.292 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.497 HG11 ' CD1' ' A' ' 55' ' ' PHE . 3.5 t -124.1 124.43 68.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -174.23 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 46.3 p90 -130.31 148.53 52.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 111.02 -173.831 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -90.2 179.65 5.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 -173.807 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 4.7 m -64.21 -46.0 85.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.035 -178.575 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 16.6 p-10 -93.8 15.28 16.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 109.291 -178.475 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 27.5 m95 73.38 50.87 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 108.03 160.251 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -97.13 122.68 40.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 109.313 158.315 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 53.3 mt -116.3 134.3 60.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.302 -157.039 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 68.9 m-85 -137.98 150.12 46.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 178.375 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -112.62 154.58 25.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -178.761 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 t -150.88 130.4 13.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 110.421 173.237 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 12.3 p -95.08 -15.29 23.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 110.395 174.342 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -115.28 8.61 15.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 -159.716 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 66.2 t60 62.75 93.97 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.573 172.43 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 24.3 m-85 59.47 21.91 10.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.976 160.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.54 -60.74 1.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.315 177.864 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 24.9 p -135.77 166.87 22.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 110.413 176.029 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 57.3 m-85 -140.28 156.71 46.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.997 -176.18 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 57.9 m -140.92 132.87 27.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 110.397 170.787 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 31.5 ttp180 -72.07 138.68 48.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.264 -177.003 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.804 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -108.37 -37.75 3.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 176.938 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 53.9 ttt85 . . . . . 0 C--O 1.251 1.135 0 CA-C-O 117.01 -1.471 . . . . 0.0 110.319 161.977 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 30.9 m -136.56 162.95 34.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -178.468 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 73.3 mt -89.79 121.43 39.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 177.778 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -159.23 39.44 0.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.326 -167.877 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 75.5 p -123.48 163.05 21.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 110.364 175.941 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -61.57 -48.26 81.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 111.018 -175.2 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -72.51 -37.05 68.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.279 -178.884 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.28 -51.7 36.35 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.492 1.12 . . . . 0.0 110.998 -171.779 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 71.4 t -66.15 -41.16 88.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 0.756 . . . . 0.0 109.293 -178.653 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.35 -44.24 65.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.314 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.9 -42.33 81.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 -178.398 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 34.1 t80 -67.53 -30.87 70.64 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 111.012 -170.26 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -56.37 -58.95 5.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 176.043 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -64.06 -36.39 76.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -172.617 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.0 ttm-85 -70.1 -64.7 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 110.28 -173.079 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 92.2 m-85 -92.35 -3.39 55.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 111.016 -170.519 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 20.4 mtmm 64.26 37.85 8.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 175.081 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.9 ptt-85 -168.81 175.94 5.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.313 170.122 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 56.2 mt -69.42 164.72 46.93 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.296 165.504 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 164.29 33.6 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.467 1.772 . . . . 0.0 110.968 164.668 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 35.7 t70 -90.31 3.75 52.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -166.851 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 35.9 p-10 -79.51 -8.14 58.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.276 179.334 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.3 m-30 -104.11 116.72 32.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.957 175.197 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.565 HD12 ' HB3' ' A' ' 28' ' ' GLN . 12.5 pt -90.06 169.54 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.256 168.587 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -85.17 164.89 17.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 110.393 178.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 59.6 mttm -52.96 -52.82 56.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 173.147 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.0 m -55.96 -30.49 61.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 110.033 -170.369 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.565 ' HB3' HD12 ' A' ' 24' ' ' ILE . 1.5 tt0 -68.79 -59.88 2.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.489 1.118 . . . . 0.0 110.302 178.678 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.94 -42.47 62.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -178.777 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -68.85 -38.97 80.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 109.989 -171.282 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.48 -37.48 75.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 178.659 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 40.0 mt -75.08 -18.21 60.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -177.126 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.48 28.31 3.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.437 1.086 . . . . 0.0 110.984 170.481 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.408 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 24.1 t90 -81.79 132.35 35.28 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 171.826 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 14.6 t -104.91 -20.6 5.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -163.371 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.408 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 61.44 40.36 14.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.321 -175.732 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 30.5 t -165.32 -55.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 110.011 178.005 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.1 ptpt -130.79 150.45 51.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 176.046 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 71.65 102.2 0.06 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 110.951 -168.326 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -66.01 166.78 10.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 0.759 . . . . 0.0 109.302 -172.138 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.9 tp -64.86 -59.32 4.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -170.11 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.87 -30.63 24.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.275 -169.754 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -61.71 -45.4 94.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.324 -177.385 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 77.3 t -85.16 -45.51 17.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -173.513 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.54 86.45 49.42 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -177.506 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 135.82 19.64 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.507 1.793 . . . . 0.0 111.004 -175.686 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 91.38 16.16 53.69 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.528 1.143 . . . . 0.0 110.989 163.427 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.71 148.72 27.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.315 173.899 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -106.25 -173.42 2.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.964 -176.572 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.1 mm -88.19 147.09 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 165.274 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 179.87 170.1 41.04 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.502 1.127 . . . . 0.0 111.029 164.652 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.44 8.13 78.1 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 176.009 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -100.12 157.28 16.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 0.758 . . . . 0.0 109.308 -177.619 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.3 t -80.32 143.89 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 -174.263 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -120.08 144.23 47.71 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 178.519 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 47.3 m -78.51 105.86 10.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.993 -173.537 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -76.22 152.9 36.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 175.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 27.1 ptt180 -156.04 148.54 23.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.305 -179.404 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.8 tm-20 -68.68 130.0 41.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 110.341 -176.911 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 120.39 -40.28 2.22 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.481 1.113 . . . . 0.0 110.984 -177.125 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 10.6 mpt_? -90.32 -81.23 0.3 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 0.772 . . . . 0.0 110.336 -179.664 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.6 mt -110.47 154.71 42.91 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 176.106 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 179.91 5.61 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.487 1.782 . . . . 0.0 111.011 -177.446 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 22.3 m -147.94 158.42 44.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 109.989 179.19 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -153.98 163.38 40.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 0.0 109.295 179.524 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 48.0 t -63.95 109.74 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.028 -173.578 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 90.12 4.52 71.56 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.511 1.132 . . . . 0.0 110.951 172.259 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 39.3 ttp180 -92.21 128.55 38.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 0.759 . . . . 0.0 110.332 -179.471 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 4.8 m -109.52 162.28 14.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.381 -179.064 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 73.6 m95 -122.67 140.58 52.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 108.0 174.287 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 97.8 mtt180 -132.95 149.65 52.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.242 177.228 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -117.06 161.6 19.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -173.542 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.01 151.12 23.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 176.052 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 16.0 m-20 -73.26 150.31 42.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 -177.552 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.494 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 15.1 mm -120.03 155.44 22.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.268 168.197 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' ASN . . . . . 0.494 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 65.1 m-80 68.83 -74.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.308 -178.679 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 20.8 t80 46.61 97.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 111.021 -169.55 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 94.1 t -107.42 -57.79 4.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 171.712 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 27.9 t -166.93 -172.49 2.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.016 177.775 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 87.37 -165.77 35.88 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.136 . . . . 0.0 110.99 172.763 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 30.0 m-85 -86.94 -166.74 1.66 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 0.752 . . . . 0.0 110.986 177.761 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 22.0 mmm180 -45.73 128.01 8.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 110.29 178.33 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 32.4 p-10 -99.14 154.58 18.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 -170.81 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -85.31 -20.28 30.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 109.301 -174.947 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -82.59 106.72 14.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.131 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 32.1 mtp85 -138.48 161.93 35.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.325 -173.522 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.2 tt -126.73 134.79 50.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.323 170.773 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 9.1 t -127.04 126.61 68.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 -176.502 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 53.4 p90 -130.25 144.91 51.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 111.01 -173.439 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 86.6 p -91.98 171.47 9.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.985 -173.927 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 13.8 m -58.09 -47.13 84.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.99 -179.224 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 56.5 p30 -94.54 20.59 8.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.278 -173.858 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 40.2 m95 72.23 56.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 107.987 160.306 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.6 mp -104.93 126.93 52.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.328 157.315 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 17.4 mt -110.79 135.58 49.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 -166.247 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.8 m-85 -142.32 149.91 40.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 173.614 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.61 162.15 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.301 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.6 t -154.81 143.35 20.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.414 176.089 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 30.1 p -113.46 0.14 14.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.429 169.903 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -115.44 30.09 7.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -163.359 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 101' ' ' HIS . . . . . 0.441 ' O ' ' C ' ' A' ' 102' ' ' TYR . 35.3 t60 68.41 52.14 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.622 170.209 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.441 ' C ' ' O ' ' A' ' 101' ' ' HIS . 6.5 p90 29.12 58.89 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 111.013 -172.549 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -99.94 -49.81 4.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 165.725 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.4 p -126.41 170.86 11.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.42 167.498 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -140.19 161.09 38.47 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.457 1.098 . . . . 0.0 111.019 -172.823 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 66.8 m -139.83 134.86 32.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.36 174.264 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 22.8 ttp180 -78.25 135.19 37.51 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 110.33 -174.1 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.821 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -105.57 -39.5 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 179.606 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 44.7 ttt85 . . . . . 0 C--O 1.251 1.156 0 CA-C-O 116.982 -1.485 . . . . 0.0 110.297 168.347 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.465 ' C ' HG13 ' A' ' 2' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.501 HG23 ' N ' ' A' ' 3' ' ' ILE . 0.9 OUTLIER 51.65 172.42 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 -169.443 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.501 ' N ' HG23 ' A' ' 2' ' ' VAL . 88.4 mt -89.65 113.7 26.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 179.085 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 26.7 p-10 -159.18 37.38 0.21 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.351 -172.262 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 73.4 p -120.85 165.98 14.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 110.386 176.198 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 56.4 m-85 -61.2 -47.21 87.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 111.012 -177.355 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -74.2 -38.77 63.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -177.489 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -68.4 -47.53 57.09 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -171.726 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 78.9 t -67.24 -40.69 85.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 0.769 . . . . 0.0 109.314 -179.836 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.05 -42.06 76.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.246 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.02 -43.24 96.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -179.492 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 24.0 t80 -69.15 -34.19 74.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.995 -171.561 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.4 mt -57.76 -58.37 8.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 172.687 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.4 mm -54.29 -41.11 50.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -175.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 ttm180 -71.63 -65.19 0.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.342 -171.073 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 85.5 m-85 -94.86 -5.39 45.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.022 -167.372 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 59.71 44.5 14.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 -179.202 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.1 ptp180 -165.2 173.66 11.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 110.296 168.387 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 51.0 mt -69.8 162.38 68.35 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 168.191 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 166.17 29.79 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.499 1.789 . . . . 0.0 111.024 166.2 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -90.35 3.72 52.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -167.695 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 23.2 p-10 -80.68 -7.72 59.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.377 -178.723 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.0 m-85 -104.0 127.64 51.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 111.036 177.207 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.4 pt -101.2 164.77 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.24 169.512 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -86.0 164.35 17.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.426 179.494 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 5.6 mtpm? -54.88 -47.91 73.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 109.25 176.101 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.1 m -59.15 -32.64 70.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 110.049 -174.224 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -68.9 -59.4 3.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.293 179.061 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.96 -42.42 48.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.867 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -65.58 -40.06 92.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 110.041 -173.526 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.63 -36.52 78.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 178.723 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 67.7 mt -74.69 -18.03 60.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -178.398 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.82 10.73 12.07 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.555 1.159 . . . . 0.0 110.986 168.053 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -60.62 142.98 54.96 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.999 -1.112 . . . . 0.0 107.999 173.694 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 31.2 t -128.69 141.14 47.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 170.781 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -87.44 52.55 2.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -172.28 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.1 m -179.21 -57.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.983 -173.789 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.0 tpmt? -79.75 -54.28 6.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.339 -167.176 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -120.18 136.47 11.61 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.128 . . . . 0.0 111.017 -174.85 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -70.89 165.64 22.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 0.747 . . . . 0.0 109.333 179.043 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 17.7 tp -69.52 -59.87 2.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -164.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.1 -26.82 40.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 -166.444 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.4 tm-20 -59.18 -47.42 85.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 -178.078 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 93.1 t -92.72 -43.73 13.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.294 -171.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.2 86.6 53.59 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.282 -176.59 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.9 155.56 43.41 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.498 1.789 . . . . 0.0 111.021 -177.264 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 94.37 -5.25 70.81 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.522 1.139 . . . . 0.0 110.994 160.873 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 6.2 mptt -137.22 167.26 21.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 0.767 . . . . 0.0 109.291 -174.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -119.56 -173.37 2.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 110.014 168.489 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 39.4 mm -87.14 144.16 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 166.934 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -175.37 165.03 35.73 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.468 1.105 . . . . 0.0 110.988 167.175 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.61 13.31 67.74 Favored Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 -175.104 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 46.8 m-20 -81.1 148.49 29.61 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 0.771 . . . . 0.0 109.3 170.716 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 96.4 t -80.56 140.42 16.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 109.32 178.838 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 77.2 t80 -91.08 -27.4 18.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 110.983 -169.698 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 18.2 m 60.04 70.91 0.6 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 109.977 173.352 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 47.4 t30 -75.32 -51.59 12.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -170.559 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 57.9 mtt85 57.43 22.17 7.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -175.466 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 15.7 tt0 57.95 119.48 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -166.1 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -156.04 -103.96 0.21 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.48 1.112 . . . . 0.0 111.032 176.591 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.47 -40.93 93.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 0.759 . . . . 0.0 110.307 169.814 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 3.9 mt -102.74 155.05 37.04 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 -179.618 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 158.76 42.05 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.503 1.791 . . . . 0.0 111.015 -176.448 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 11.2 t -158.24 38.34 0.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.153 . . . . 0.0 109.979 166.534 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -86.48 61.51 6.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -170.916 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 15.1 t -174.3 -55.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.0 -178.185 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 151.52 48.58 0.02 OUTLIER Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.453 1.096 . . . . 0.0 110.977 -178.669 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 19.9 tpp180 -108.4 127.93 54.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 0.744 . . . . 0.0 110.338 -164.549 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.1 m -94.99 156.09 16.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.369 178.801 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 77.8 m95 -134.63 143.08 47.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.127 . . . . 0.0 108.04 -172.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 77.9 mtp180 -139.17 151.8 46.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.34 172.638 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -123.92 163.18 21.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 110.325 -170.513 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.24 156.93 33.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.556 1.16 . . . . 0.0 109.281 176.314 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 57.8 m-20 -79.46 149.97 31.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -175.753 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.402 ' O ' ' O ' ' A' ' 76' ' ' ASN . 13.0 mm -121.62 128.28 75.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 171.326 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 76' ' ' ASN . . . . . 0.402 ' O ' ' O ' ' A' ' 75' ' ' ILE . 3.1 m120 61.76 122.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.334 179.388 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 77' ' ' TYR . . . . . 0.495 ' CD2' ' O ' ' A' ' 77' ' ' TYR . 20.2 p90 -134.37 71.22 1.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.932 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 60.6 t -107.68 -41.38 5.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.483 1.115 . . . . 0.0 109.331 178.464 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 19.7 m -59.64 165.78 2.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 110.014 177.829 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -71.22 -110.47 0.04 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.522 1.139 . . . . 0.0 110.951 -178.132 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 81.2 m-85 -56.91 175.85 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 0.743 . . . . 0.0 110.97 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 84.3 mtm-85 -61.47 137.5 58.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 -151.928 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 11.2 p30 -81.94 167.28 19.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.339 -179.757 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -111.54 16.5 20.67 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.533 1.145 . . . . 0.0 109.324 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -114.65 105.91 13.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 -169.912 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.6 mtt180 -140.7 150.89 44.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 -162.474 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 7.5 tp -104.98 139.21 40.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 170.57 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 21.7 t -129.51 121.51 53.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 179.53 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.9 p90 -130.2 150.93 51.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 111.013 -171.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 54.6 p -91.92 176.7 6.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 -173.776 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.1 m -55.49 -48.2 74.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.046 178.708 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 17.4 p-10 -97.05 20.01 11.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 -173.161 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.6 m95 68.59 52.08 0.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 166.022 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -96.13 121.38 37.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 157.529 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.4 mt -115.27 134.42 58.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -154.349 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 69.3 m-85 -139.45 151.38 46.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 111.003 175.408 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 57.7 pttt -115.97 157.68 24.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 176.092 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 6.0 t -151.54 134.79 15.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 0.0 110.362 171.565 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 24.9 p -99.68 -9.25 23.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 110.363 174.416 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -108.4 -2.74 18.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 109.332 -168.783 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 66.6 t-80 58.53 84.77 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.604 -178.928 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 29.9 t80 60.12 40.44 18.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.939 162.78 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.53 -57.21 2.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 151.654 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 35.1 p -137.86 171.49 14.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.394 178.132 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.5 m-85 -140.18 169.11 18.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.992 -178.651 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 44.2 m -137.16 132.41 33.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 110.409 169.035 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 48.0 ttp180 -85.2 119.97 26.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 110.286 -176.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.549 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -111.81 -23.28 4.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 -173.342 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 109' ' ' ARG . . . . . 0.549 ' N ' HD13 ' A' ' 108' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.108 0 CA-C-O 116.984 -1.484 . . . . 0.0 110.281 -177.833 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.9 m -89.24 162.28 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 109.339 -179.675 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 67.5 mt -89.81 121.52 40.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.398 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.2 p30 -159.25 36.84 0.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -168.56 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.0 p -121.05 166.47 13.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.39 176.179 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 57.3 m-85 -63.02 -48.63 77.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 111.039 -177.435 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -71.22 -39.31 71.8 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.421 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.91 -50.79 44.6 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.509 1.131 . . . . 0.0 111.002 -170.789 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 68.0 t -66.88 -40.01 84.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.497 0.763 . . . . 0.0 109.311 -177.412 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.32 -43.43 78.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.29 178.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.34 -40.49 89.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.303 -177.41 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -68.51 -35.58 77.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 111.0 -174.337 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.5 mt -57.22 -58.9 6.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.451 1.094 . . . . 0.0 109.304 171.88 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.9 mm -54.1 -40.49 46.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 -174.076 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 27.9 ttt180 -72.58 -67.37 0.56 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 -173.046 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 77.5 m-85 -91.84 -7.16 50.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.997 -166.572 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 53.1 mtmt 59.98 46.15 11.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.148 . . . . 0.0 109.292 -178.902 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.6 ptt180 -164.04 175.09 10.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 110.307 167.162 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 59.0 mt -74.59 164.03 64.15 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.32 167.174 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 166.16 29.81 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.567 1.825 . . . . 0.0 111.029 165.544 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -90.19 5.29 47.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 -167.441 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -83.23 -1.84 54.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 178.14 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.0 m-85 -112.96 126.31 55.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 172.922 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 28.4 pt -105.02 164.51 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 168.165 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.66 163.51 21.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.394 -178.164 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -50.96 -46.36 61.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 109.34 174.868 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 38.6 m -58.16 -38.74 77.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.967 -171.929 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 70.1 mm-40 -69.49 -47.24 64.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -176.249 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -60.6 -42.19 96.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.28 -39.13 78.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.945 -172.196 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.34 -38.81 74.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 0.0 109.323 176.714 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 44.1 mt -75.09 -18.05 60.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -177.308 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.82 13.89 9.04 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.517 1.136 . . . . 0.0 110.982 167.218 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.5 t90 -64.42 143.87 57.59 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 172.429 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 17.4 t -130.58 143.16 41.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.292 168.189 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -83.89 60.33 5.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.068 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 179.68 -48.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.982 -174.751 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.1 tppp? -128.27 133.77 48.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 -177.611 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 75.74 99.48 0.13 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.461 1.101 . . . . 0.0 111.017 -177.253 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.1 p-10 -61.62 164.63 5.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 0.0 109.311 -177.768 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.4 tp -64.98 -60.09 3.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.276 -166.761 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -52.19 -29.54 22.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -167.851 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 tm-20 -60.62 -46.93 88.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.267 -177.017 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 85.8 t -89.94 -42.35 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -171.919 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -134.79 86.86 32.16 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -175.301 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 149.69 37.04 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.476 1.777 . . . . 0.0 110.992 -174.287 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 99.96 -5.43 57.94 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.475 1.11 . . . . 0.0 111.034 160.055 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 6.0 mptt -136.88 160.33 39.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 0.746 . . . . 0.0 109.32 -176.283 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.1 m -113.52 -174.96 2.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.98 167.187 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 43.3 mm -86.17 141.38 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 173.311 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -177.77 168.31 39.71 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 0.0 110.976 168.566 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.89 12.06 69.26 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 177.926 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -99.97 167.85 10.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 0.757 . . . . 0.0 109.313 179.219 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.0 t -80.51 143.99 11.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -171.113 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' PHE . . . . . 0.417 ' CE2' HD12 ' A' ' 62' ' ' LEU . 65.2 t80 -86.14 -42.67 13.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.967 -176.667 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 3.0 m 64.95 109.15 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -171.356 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 26.4 t-20 -63.89 129.06 38.54 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -171.684 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 82.2 mtt-85 -102.95 178.52 4.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.274 -164.059 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 6.2 tm-20 -57.28 -38.3 73.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.09 . . . . 0.0 110.335 169.682 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -55.1 -42.45 81.48 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 175.062 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 56.0 ttt-85 71.05 99.08 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 0.759 . . . . 0.0 110.319 161.292 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' LEU . . . . . 0.417 HD12 ' CE2' ' A' ' 55' ' ' PHE . 1.5 mt -84.54 154.62 62.37 Favored Pre-proline 0 C--N 1.326 -0.438 0 O-C-N 124.466 1.104 . . . . 0.0 109.31 158.044 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -163.44 0.19 Allowed 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.494 1.786 . . . . 0.0 110.955 -175.251 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 35.3 t -152.66 161.8 42.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 110.04 165.556 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -152.97 88.33 1.32 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.29 175.219 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 26.0 t 56.51 67.32 1.01 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.031 176.62 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 150.02 63.08 0.01 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.49 1.119 . . . . 0.0 111.031 -178.537 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 37.4 ttm180 -83.19 71.31 10.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 0.771 . . . . 0.0 110.351 -168.003 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -145.92 145.38 30.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 110.355 161.07 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.2 m95 -128.06 143.36 51.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 108.05 -174.421 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 76.0 mtt85 -136.98 141.26 42.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 -175.784 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -108.45 161.11 15.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -170.347 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -160.25 151.99 19.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 175.056 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 94.0 m-20 -78.28 150.03 33.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -179.552 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.473 ' O ' ' N ' ' A' ' 77' ' ' TYR . 13.5 mm -118.52 137.37 52.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 168.106 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 76' ' ' ASN . . . . . 0.433 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 2.0 m120 67.73 -72.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 175.027 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 77' ' ' TYR . . . . . 0.473 ' N ' ' O ' ' A' ' 75' ' ' ILE . 22.6 t80 54.23 85.85 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 -178.76 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 60.3 t -107.45 -40.78 5.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 173.69 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 89.2 p -61.77 169.02 2.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.977 176.602 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -70.07 -110.27 0.03 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.46 1.1 . . . . 0.0 110.974 -177.428 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 62.6 m-85 -55.97 177.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 0.755 . . . . 0.0 110.982 -179.533 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 44.2 mmm-85 -53.63 128.81 30.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.423 1.077 . . . . 0.0 110.271 -153.023 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 34.4 p-10 -88.23 164.31 15.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 -171.282 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -83.06 -32.29 26.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -177.422 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -71.95 106.04 4.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 109.333 -175.899 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 38.1 mtp180 -138.14 160.04 40.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.318 -170.838 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.6 tt -125.53 135.76 52.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 169.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 4.8 t -126.11 127.21 70.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.091 . . . . 0.0 109.263 -178.321 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -130.08 143.25 50.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 111.006 -173.485 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 21.5 p -91.67 174.14 7.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 110.016 -175.834 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 28.5 m -70.06 -34.27 72.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 110.01 -178.006 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -93.78 12.65 24.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 38.9 m95 70.78 51.51 0.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 107.998 166.07 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 11.6 mt -95.9 124.39 39.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 156.944 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 17.9 mt -115.44 132.16 65.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.258 -166.122 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 73.9 m-85 -141.39 151.36 43.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 111.003 173.151 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.13 162.13 19.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.243 176.697 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.5 t -156.01 131.0 9.23 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.393 178.806 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 11.4 p -98.85 -4.88 32.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.336 171.753 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -115.3 30.61 7.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -161.34 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 101' ' ' HIS . . . . . 0.444 ' O ' ' C ' ' A' ' 102' ' ' TYR . 9.3 t-80 69.16 51.91 0.51 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.451 1.094 . . . . 0.0 109.608 167.451 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.444 ' C ' ' O ' ' A' ' 101' ' ' HIS . 5.2 p90 29.5 59.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.965 -172.43 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.18 -53.21 3.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.143 . . . . 0.0 109.278 162.643 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.0 p -124.07 170.7 10.42 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 110.386 169.555 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.5 m-85 -140.19 163.72 31.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.969 -171.346 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 44.4 m -138.73 134.55 33.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 110.425 171.816 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 23.0 ttm105 -77.49 129.62 35.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.279 -177.571 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.783 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.3 OUTLIER -105.04 -39.02 4.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -175.624 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 109' ' ' ARG . . . . . 0.54 ' C ' ' O ' ' A' ' 108' ' ' ILE . 18.4 ptt180 . . . . . 0 C--O 1.25 1.081 0 CA-C-O 117.013 -1.47 . . . . 0.0 110.295 166.109 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.5 m -92.45 168.11 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 178.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 11.4 mm -89.81 117.74 33.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -176.207 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 39.9 p-10 -159.08 38.55 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 -163.536 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.4 p -130.46 159.64 36.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.441 174.548 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 72.1 m-85 -62.13 -49.0 77.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.993 -170.837 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -74.91 -29.9 61.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.812 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.55 -54.84 23.72 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.507 1.13 . . . . 0.0 110.996 -174.857 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.0 t -61.01 -43.09 95.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.501 0.766 . . . . 0.0 109.284 176.893 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.96 -33.1 66.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.145 . . . . 0.0 109.287 -176.332 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -74.68 -39.43 62.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -174.601 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.4 m-85 -69.23 -31.82 70.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 111.019 -175.603 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -53.45 -54.95 29.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 170.156 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.8 mm -58.7 -44.21 89.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.325 -178.632 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.5 ttm-85 -76.87 -63.05 1.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 110.311 -161.875 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -90.58 -1.36 57.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.989 -173.251 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 70.0 mmtt 65.71 34.88 7.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 109.246 179.444 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 13.1 ptt-85 -171.2 170.95 5.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.1 . . . . 0.0 110.265 170.1 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 63.7 mt -56.33 165.72 1.43 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.311 166.154 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 164.44 33.34 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.539 1.81 . . . . 0.0 110.964 166.216 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.4 t70 -90.42 2.69 55.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -166.923 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 34.9 p-10 -80.75 -8.21 59.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 -179.455 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 19.1 m-85 -104.92 125.22 50.7 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 111.001 173.458 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.2 pt -103.01 173.62 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.323 168.348 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 p -88.2 166.99 13.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 110.41 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 57.1 mttm -56.62 -42.51 78.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.335 176.812 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.1 m -59.49 -36.98 77.09 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 110.026 -174.92 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 16.1 mm100 -75.06 -45.24 42.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.103 . . . . 0.0 110.276 -174.115 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -52.53 -45.53 66.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.331 172.938 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.73 -39.93 94.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.019 -174.461 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.5 -37.38 83.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.122 . . . . 0.0 109.308 178.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 45.2 mt -73.08 -18.9 61.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 -178.844 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.91 12.76 9.83 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.563 1.165 . . . . 0.0 111.006 167.061 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 23.4 t90 -59.89 143.56 51.1 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.017 -1.105 . . . . 0.0 108.017 168.359 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 25.4 t -126.75 140.41 49.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 170.751 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -84.95 59.27 5.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -178.075 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 30.2 t -171.75 -53.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 0.0 110.047 -177.046 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.4 mttp -129.36 150.01 50.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.358 179.334 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 75.01 111.17 0.09 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 -177.367 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.2 p-10 -69.48 165.83 20.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 0.751 . . . . 0.0 109.281 -177.44 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.4 tp -68.67 -59.02 3.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 0.0 109.316 -167.114 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.37 -29.04 32.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.106 . . . . 0.0 109.25 -168.604 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 16.6 tp10 -57.7 -50.03 74.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.322 -177.805 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 60.9 t -94.65 -31.58 4.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.257 -167.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.3 86.25 57.05 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 174.285 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 148.54 35.54 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.521 1.8 . . . . 0.0 110.999 -175.733 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.4 -0.52 63.9 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 111.006 178.061 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.4 mptt -126.97 120.91 30.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 0.739 . . . . 0.0 109.299 -162.714 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -100.86 -176.66 3.24 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.015 172.544 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 31.5 mm -86.52 150.39 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.31 166.296 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.89 160.47 25.58 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 165.028 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 84.11 8.86 83.24 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 176.137 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -96.05 152.86 18.14 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 0.786 . . . . 0.0 109.333 178.862 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 47.2 t -80.35 137.71 21.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 109.27 -171.262 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -120.36 135.85 54.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.51 1.131 . . . . 0.0 111.014 -179.066 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 59.0 p -79.72 143.67 34.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.994 -169.691 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ASN . . . . . 0.404 ' O ' ' C ' ' A' ' 58' ' ' ARG . 7.9 t30 -157.96 -67.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.273 174.572 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.404 ' C ' ' O ' ' A' ' 57' ' ' ASN . 47.9 mmt-85 39.51 75.76 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.29 178.086 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 28.5 mm-40 54.42 80.08 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.319 -175.004 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -139.62 -95.72 0.31 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 175.669 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 39.3 mmt-85 -89.23 -36.77 15.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 0.794 . . . . 0.0 110.268 174.065 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.5 mt -105.58 157.66 34.03 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.276 174.845 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 167.96 25.87 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.491 1.785 . . . . 0.0 110.988 -178.432 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 36.3 t -151.97 100.8 2.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.009 169.167 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -72.39 -62.04 1.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 -165.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 40.3 t -164.74 92.43 0.6 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.979 -173.498 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 80.04 11.13 84.79 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.528 1.143 . . . . 0.0 110.972 -179.076 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.7 ttm180 -78.96 107.62 11.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 0.762 . . . . 0.0 110.288 -178.067 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 19.5 m -106.19 159.35 16.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.415 -179.741 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 52.9 m95 -126.77 136.98 53.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 107.964 -169.399 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 31.3 mtt180 -121.86 147.65 45.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 110.305 171.036 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -106.55 162.33 13.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -178.93 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.27 147.54 20.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.295 174.847 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 27.2 m-20 -78.01 142.77 38.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -168.15 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 20.9 mm -121.69 141.45 42.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 173.363 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.2 m120 61.32 107.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.257 176.326 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 82.5 t80 -166.41 103.57 0.62 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 110.988 -171.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 88.4 t -107.32 -50.62 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 171.072 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 78.0 p -160.8 153.61 21.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.017 175.053 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 135.77 -172.64 22.18 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.493 1.12 . . . . 0.0 111.037 173.535 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 97.4 m-85 -79.65 -178.39 6.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 0.741 . . . . 0.0 110.957 -179.259 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -52.34 130.67 31.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.105 . . . . 0.0 110.28 -179.802 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 3.6 p30 -99.07 153.36 18.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 -166.017 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -90.22 -26.81 19.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -178.229 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -78.78 112.46 15.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 -172.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.3 mtt180 -141.61 158.93 43.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 110.327 -170.395 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.1 tt -123.53 133.26 54.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 173.227 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.1 t -119.93 133.76 65.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 -174.382 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.8 p90 -130.05 142.81 50.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.993 179.374 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 88.3 p -89.56 174.9 7.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.975 -169.78 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 15.5 m -59.23 -51.93 67.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.02 176.784 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 29.6 p30 -91.34 13.37 17.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 -176.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 93' ' ' TRP . . . . . 0.676 ' CZ2' HD11 ' A' ' 95' ' ' ILE . 69.3 t-105 71.95 72.31 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 107.994 156.423 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.4 mt -119.4 143.74 47.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.335 151.172 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 95' ' ' ILE . . . . . 0.676 HD11 ' CZ2' ' A' ' 93' ' ' TRP . 2.4 mt -108.7 135.15 48.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 -167.464 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -139.52 158.65 43.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 111.047 168.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.07 163.01 18.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 176.861 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 10.0 t -155.54 136.3 13.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.403 171.197 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 21.6 p -108.93 -3.65 17.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.364 176.738 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -115.2 9.3 15.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 -165.326 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 75.1 t60 56.82 78.68 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.58 178.456 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 48.8 t80 55.68 41.64 30.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.459 1.099 . . . . 0.0 110.971 165.428 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.2 -54.0 2.99 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.302 161.4 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 27.9 p -137.93 171.45 14.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.401 175.751 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.8 m-85 -140.04 163.01 33.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 175.752 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 96.9 m -137.61 136.57 37.64 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.552 1.158 . . . . 0.0 110.401 169.83 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 10.8 ttp180 -78.35 124.02 27.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.329 175.932 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.421 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -105.85 -22.95 4.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -171.786 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 109' ' ' ARG . . . . . 0.421 ' HB3' HD12 ' A' ' 95' ' ' ILE . 27.1 ttm180 . . . . . 0 C--O 1.25 1.128 0 CA-C-O 116.954 -1.498 . . . . 0.0 110.312 176.261 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 22.0 t 54.3 74.58 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.24 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 47.0 mt -89.52 132.36 34.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -178.749 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 3.5 p30 -159.3 33.57 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.311 -168.421 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 59.3 p -120.38 166.5 13.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.418 -173.025 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 78.3 m-85 -61.74 -50.59 71.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 111.056 -177.556 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -70.73 -35.6 72.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.12 . . . . 0.0 109.294 -177.461 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -71.54 -48.73 28.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.541 1.151 . . . . 0.0 110.982 -170.72 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 70.5 t -64.86 -39.25 85.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.487 0.757 . . . . 0.0 109.314 176.308 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.28 -35.18 73.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 109.31 179.51 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -45.24 86.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 109.319 -176.828 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 6.5 m-85 -57.96 -42.94 86.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 111.0 178.479 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.75 -57.15 13.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 178.189 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 7.1 mm -54.7 -46.23 73.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -175.814 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.6 ttm180 -75.02 -63.52 1.25 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.282 -166.153 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 95.2 m-85 -89.82 -4.21 57.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -170.308 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.5 tttp 73.35 29.44 1.65 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 174.056 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 17.1 ptt180 -172.22 171.49 4.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.283 175.716 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 39.6 mt -60.91 167.03 3.91 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.334 173.291 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 165.9 30.34 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.485 1.781 . . . . 0.0 110.99 161.203 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.9 t70 -90.14 4.02 51.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -166.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 25.5 p-10 -74.12 -17.82 60.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 109.285 177.63 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 57.2 m-85 -94.93 121.27 36.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 111.004 178.678 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 28.0 pt -104.37 167.59 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 161.47 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -84.68 164.23 18.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 110.387 -176.702 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 49.3 mttp -52.63 -43.57 65.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 176.365 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.7 m -59.88 -39.5 85.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 -173.786 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 48.1 mm-40 -73.88 -43.13 59.47 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 110.299 -174.638 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -56.51 -44.9 81.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 175.148 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.4 -40.29 93.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 110.012 -173.845 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.72 -38.71 78.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.489 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 37.3 mt -75.0 -17.78 60.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -176.098 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.43 29.82 2.61 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 170.232 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.455 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 26.6 t90 -84.98 132.32 34.36 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 174.852 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 21.5 t -104.45 -27.05 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 -162.055 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.455 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 66.1 29.78 9.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.274 176.372 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 28.0 t -166.81 -56.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.957 179.887 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 62.9 tttm -129.98 74.31 1.58 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 177.791 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 155.19 102.78 0.2 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.511 1.132 . . . . 0.0 110.991 -175.812 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.0 p-10 -72.62 166.05 23.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 0.778 . . . . 0.0 109.334 -172.87 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.9 tp -73.55 -57.52 3.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.329 -166.607 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.97 -28.28 36.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 109.267 -167.642 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.0 tt0 -53.83 -48.72 69.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.323 -177.428 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -109.57 -26.11 3.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 -164.78 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.77 86.52 52.25 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 171.576 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 147.48 33.98 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.471 1.774 . . . . 0.0 110.973 -175.554 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 69.24 15.09 69.64 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.501 1.125 . . . . 0.0 111.018 175.469 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.4 mptp? -125.03 153.08 43.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 0.748 . . . . 0.0 109.326 -168.006 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 24.3 m -134.07 172.84 12.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 173.486 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 38.1 mm -88.17 132.84 32.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 174.487 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -174.19 164.39 35.57 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.518 1.136 . . . . 0.0 111.008 168.147 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 88.66 10.82 66.85 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 173.714 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -89.92 162.58 15.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 0.777 . . . . 0.0 109.299 175.238 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 99.3 t -80.58 142.56 13.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 178.463 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -112.03 156.24 22.5 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 110.964 177.655 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 38.5 t -72.75 92.34 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.989 -172.734 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 23.9 t-20 -77.89 -12.53 59.99 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.274 169.277 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -59.93 -30.79 69.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.296 177.313 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 16.2 mm-40 -53.05 -37.72 61.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.107 . . . . 0.0 110.313 174.038 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 85.21 40.15 8.1 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 177.701 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 28.8 mmt180 -88.7 -44.87 10.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 0.722 . . . . 0.0 110.318 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt -110.28 153.81 43.19 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.351 179.393 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 148.0 34.95 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.525 1.802 . . . . 0.0 110.993 -174.789 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 61.0 p -151.36 63.69 0.89 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 110.042 -177.2 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -67.85 146.25 53.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -177.832 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 1.4 m 78.07 -61.44 0.39 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 110.044 178.005 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 158.89 51.69 0.01 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.513 1.133 . . . . 0.0 110.972 -179.511 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 48.2 ttp180 -88.66 137.89 31.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 0.767 . . . . 0.0 110.316 -172.428 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.3 m -94.99 156.26 16.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 -174.856 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.9 m95 -132.87 142.44 48.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.463 1.102 . . . . 0.0 108.067 -178.608 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 91.0 mtt-85 -132.7 149.11 52.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 -179.207 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -114.73 165.64 12.59 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.462 1.101 . . . . 0.0 110.3 -174.535 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -160.01 150.5 18.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 174.194 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 19.3 m-20 -68.51 146.78 52.81 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -175.562 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 22.4 mm -123.41 138.14 54.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.328 166.67 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.6 m120 57.8 97.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.243 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -142.33 86.93 1.99 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 0.0 111.005 -178.034 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 90.0 t -107.78 -56.67 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 177.163 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 3.1 m -166.73 139.55 3.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.145 . . . . 0.0 110.033 176.849 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 147.27 -144.56 12.69 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.471 1.107 . . . . 0.0 111.011 179.1 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 61.7 m-85 -80.93 -179.2 7.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 0.768 . . . . 0.0 111.059 -179.064 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 17.1 mmm180 -59.7 163.7 4.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 110.332 174.913 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 14.1 p-10 -61.78 105.38 0.55 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 -174.442 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -82.43 -42.41 18.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 168.404 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -87.24 130.46 34.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.293 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.1 mtt85 -135.42 152.72 51.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.085 . . . . 0.0 110.345 -174.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 8.4 tp -111.49 124.69 52.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.342 162.526 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 13.0 t -124.39 117.53 50.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -171.288 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 42.0 p90 -130.2 154.38 47.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.987 -168.079 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 41.6 p -90.0 -179.5 5.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.979 -171.518 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 66.0 m -70.05 -37.37 75.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.96 -179.433 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -97.42 13.83 28.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.568 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 34.1 m95 74.07 49.01 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 107.964 160.793 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.2 mt -93.58 122.55 36.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 158.587 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 19.7 mt -111.91 133.3 58.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -159.676 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 62.4 m-85 -140.82 152.72 45.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 177.4 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 17.5 ptmt -116.27 158.85 22.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -177.833 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.5 t -152.09 147.65 26.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.4 170.871 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 8.8 p -122.35 3.07 9.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.577 1.173 . . . . 0.0 110.416 166.505 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -115.5 33.82 5.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -162.389 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 101' ' ' HIS . . . . . 0.452 ' O ' ' C ' ' A' ' 102' ' ' TYR . 17.4 t-80 65.2 50.43 1.8 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.572 174.486 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.452 ' C ' ' O ' ' A' ' 101' ' ' HIS . 8.4 p90 29.08 57.81 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.968 -172.315 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -96.18 -47.21 6.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 167.813 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 13.6 p -129.69 167.83 17.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.409 170.713 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.6 m-85 -140.28 162.44 35.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 111.007 -176.625 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 48.4 m -141.43 139.28 33.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 0.0 110.403 169.69 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 17.9 ttm180 -69.16 137.01 52.98 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 110.357 179.807 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.817 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -96.13 -41.68 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.1 . . . . 0.0 109.3 -179.678 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 15.8 ptm180 . . . . . 0 C--O 1.25 1.092 0 CA-C-O 116.992 -1.48 . . . . 0.0 110.32 175.293 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.0 m -137.4 60.98 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.57 1.169 . . . . 0.0 109.288 176.845 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 4.8 mt -125.28 129.96 73.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.255 -179.912 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 24.4 p-10 -159.26 38.88 0.21 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 -166.264 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 53.8 p -133.2 154.76 50.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 110.4 174.386 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 80.3 m-85 -62.29 -48.4 80.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 111.0 -173.605 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -69.33 -37.94 77.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.903 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.98 -54.79 19.54 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.502 1.126 . . . . 0.0 111.033 -171.189 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.9 t -63.86 -40.8 90.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 0.757 . . . . 0.0 109.356 -179.24 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.78 -41.42 77.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.706 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.58 -38.66 87.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.311 -177.369 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 31.0 t80 -70.08 -34.14 72.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 0.0 111.013 -175.928 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.64 -56.46 21.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 171.946 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.1 mm -54.74 -41.11 54.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 109.342 -177.428 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 20.6 ttt85 -68.74 -66.12 0.61 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.295 -172.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 5.8 m-30 -91.83 -4.91 54.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 -168.153 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 61.06 37.79 17.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 -178.025 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.9 ptp180 -168.69 173.32 7.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.28 169.146 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.0 mt -69.77 165.81 38.09 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 172.883 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 165.82 30.57 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 111.046 162.582 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.8 t70 -90.21 4.42 50.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 109.343 -167.314 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 28.2 p-10 -75.04 -17.09 60.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 178.012 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 53.9 m-85 -95.27 116.3 28.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.978 179.353 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 15.7 pt -92.61 168.96 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 165.209 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -89.27 167.91 12.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.415 178.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.1 mtpm? -54.67 -41.2 69.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 175.542 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 39.6 m -59.44 -39.96 85.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.028 -171.881 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 54.4 mm-40 -74.01 -42.43 60.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -174.517 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.19 -44.61 83.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 175.257 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.06 -41.04 91.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.095 . . . . 0.0 109.989 -173.852 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.95 -38.88 76.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 109.337 -178.783 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.6 mt -73.43 -24.56 60.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -177.04 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.75 36.94 1.21 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.509 1.131 . . . . 0.0 110.987 174.022 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 20.4 t90 -85.17 134.06 34.18 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 172.552 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 17.3 t -104.31 -21.75 5.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -161.338 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 62.69 33.74 15.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 177.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 26.5 t -164.85 -64.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.987 177.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 60.4 mtpt -94.0 -70.02 0.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 109.319 -173.454 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -71.7 120.75 8.31 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.468 1.105 . . . . 0.0 111.015 179.105 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -73.38 169.28 17.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.327 -179.432 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.8 tp -72.3 -61.25 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 -166.043 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.15 -22.06 49.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.273 -165.778 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.0 tt0 -55.71 -57.03 13.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.294 176.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 3.0 p -99.05 -27.6 3.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 109.296 -164.568 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.11 85.96 58.37 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 173.038 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 137.12 21.37 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.464 1.771 . . . . 0.0 111.031 -177.689 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 82.41 26.83 45.86 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.426 1.078 . . . . 0.0 111.029 164.948 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.52 163.78 38.9 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.538 0.787 . . . . 0.0 109.33 171.551 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.9 m -131.0 -178.88 5.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 0.0 109.963 178.259 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 28.7 mm -87.04 133.17 30.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 175.926 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -173.51 162.19 33.12 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.535 1.147 . . . . 0.0 110.99 168.639 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.02 9.06 68.2 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.478 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -97.02 152.93 18.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 0.746 . . . . 0.0 109.288 -179.165 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.6 t -80.6 149.96 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -165.713 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 12.1 t80 -112.37 151.04 30.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 111.03 -173.237 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 29.0 t -81.9 76.79 8.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 110.009 -173.459 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 23.1 t-20 -88.19 77.3 8.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 170.564 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 5.8 ptm180 -169.42 53.11 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.13 . . . . 0.0 110.278 -177.258 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -154.13 -57.44 0.11 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 110.326 -171.422 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 147.16 64.6 0.01 OUTLIER Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -179.55 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 95.3 mtt180 -135.03 -75.98 0.45 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 0.794 . . . . 0.0 110.339 -164.359 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 2.9 mt -109.98 155.12 42.19 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 179.213 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -171.67 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.454 1.765 . . . . 0.0 111.014 -175.956 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 25.4 m 57.33 67.16 1.01 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.977 177.2 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -113.16 56.76 0.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 176.005 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.5 t -151.27 51.58 0.84 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.966 -174.25 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 110.49 -15.96 29.43 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.453 1.096 . . . . 0.0 110.992 169.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 25.5 ttp180 -95.99 138.43 33.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 0.773 . . . . 0.0 110.323 179.03 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.4 m -94.75 161.49 14.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.415 -160.912 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 81.7 m95 -131.19 142.77 50.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 107.975 173.149 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 67.1 mtt85 -140.14 144.3 36.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.273 177.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 9.7 pt-20 -107.84 163.11 13.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 110.296 -177.314 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.63 151.1 23.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.264 175.579 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 69.9 m-20 -72.09 144.79 48.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.127 . . . . 0.0 109.313 -177.154 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.2 mm -124.06 142.64 40.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 166.164 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 80.4 m-20 57.75 98.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.291 176.114 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 2.0 p90 -135.59 84.98 2.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.541 1.15 . . . . 0.0 111.016 178.337 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 62.3 t -107.54 -47.41 8.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 173.669 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 72.2 p -73.31 152.45 40.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 110.018 169.212 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -77.62 -115.61 0.17 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.532 1.145 . . . . 0.0 110.995 179.108 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 95.1 m-85 52.05 -175.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 0.768 . . . . 0.0 111.001 179.542 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 11.6 mmm180 -67.52 150.25 49.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.271 174.625 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 21.8 p-10 -73.36 147.21 44.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.28 172.526 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -143.04 -61.49 0.42 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.339 -176.509 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -67.79 119.65 12.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 177.672 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 10.8 mtm180 -145.93 160.55 41.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.278 -163.919 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.8 tt -132.3 133.3 43.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 177.595 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.5 t -119.84 127.62 75.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -171.63 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 51.8 p90 -130.2 149.54 51.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.957 -175.687 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 68.5 p -92.24 177.02 6.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.973 -178.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 33.4 m -60.1 -43.2 95.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.991 -178.84 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.9 p-10 -94.29 14.24 20.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 0.0 109.317 -176.771 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 10.6 m95 70.75 52.19 0.31 Allowed 'General case' 0 C--N 1.324 -0.509 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 165.659 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -93.72 120.86 34.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.507 1.13 . . . . 0.0 109.255 157.882 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 12.8 mt -119.92 131.15 73.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 -156.354 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 75.3 m-85 -138.75 148.69 44.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 111.016 173.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 18.4 ptpt -106.47 160.24 15.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.876 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.1 t -154.96 129.28 9.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 110.347 171.183 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 33.4 p -101.9 -3.47 27.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.418 170.692 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -115.16 10.77 16.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.313 -160.652 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 26.9 t-80 62.4 63.72 1.01 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.5 1.125 . . . . 0.0 109.589 172.812 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 56.01 44.48 25.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 170.653 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.13 -52.6 3.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 163.843 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.8 p -131.91 173.8 10.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 0.0 110.384 173.76 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -140.04 159.53 41.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 111.006 178.333 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 56.5 m -137.34 130.72 31.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.38 173.575 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 62.7 ttt180 -77.73 131.57 37.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.267 -175.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 108' ' ' ILE . . . . . 0.802 HD12 ' C ' ' A' ' 108' ' ' ILE . 0.2 OUTLIER -111.73 -37.21 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -178.5 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.4 tmt_? . . . . . 0 C--O 1.25 1.091 0 CA-C-O 116.988 -1.482 . . . . 0.0 110.297 159.592 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 10.3 mm . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 33.1 p-10 -159.17 43.08 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -169.148 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.1 p -118.77 165.71 13.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.427 171.18 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 53.8 m-85 -60.73 -49.27 78.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 111.024 -177.814 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -71.14 -37.86 72.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.761 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.08 -48.36 47.71 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.507 1.129 . . . . 0.0 110.963 -168.926 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 73.9 t -69.85 -40.4 78.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 0.776 . . . . 0.0 109.303 -178.667 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.56 -37.43 78.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.515 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.08 -49.1 75.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.435 1.084 . . . . 0.0 109.291 179.636 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -59.02 -41.12 86.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 110.989 -176.607 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.4 mt -57.07 -58.78 6.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 176.393 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.6 mm -54.42 -43.53 63.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 -175.036 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.92 -62.97 1.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.282 -167.081 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 41.1 m-85 -90.6 -11.61 39.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -169.597 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 28.3 ttmt 67.39 39.6 2.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 -177.468 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 19.3 ptt85 -163.79 169.46 18.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 169.785 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.6 mt -65.74 169.31 6.73 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 168.033 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 163.74 34.73 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.491 1.785 . . . . 0.0 110.994 161.199 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -90.5 2.06 56.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -166.616 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 33.8 p-10 -83.42 -14.25 53.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.172 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 8.3 m-30 -94.88 107.06 19.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 176.367 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 22.8 pt -90.64 172.18 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 169.447 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.4 p -91.45 170.14 10.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.402 -179.898 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 66.3 mttm -57.0 -43.68 82.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 177.61 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.9 m -59.5 -36.08 75.37 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.502 1.126 . . . . 0.0 109.95 -173.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 44.3 mm-40 -75.0 -45.4 42.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.337 -174.651 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.406 ' HB1' HD11 ' A' ' 41' ' ' LEU . . . -53.65 -45.23 70.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.297 173.768 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.3 -39.64 95.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.987 -175.341 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.51 -36.98 85.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 178.467 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 40.1 mt -75.04 -12.08 60.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.157 . . . . 0.0 109.315 -179.059 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.87 4.52 21.12 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.112 . . . . 0.0 110.982 164.823 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . 0.401 ' CD1' HD12 ' A' ' 41' ' ' LEU . 24.4 t90 -60.03 142.99 53.02 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.04 -1.096 . . . . 0.0 108.04 177.6 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 40.4 t -130.45 135.1 61.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 169.853 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -69.95 -37.94 75.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 109.286 -170.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 23.5 m -61.15 -35.03 76.0 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 109.985 177.913 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.7 ttpt -78.01 -167.36 0.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.123 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -79.88 -148.23 4.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.522 1.139 . . . . 0.0 111.039 -164.032 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.2 p-10 -76.66 166.27 23.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 0.782 . . . . 0.0 109.327 -165.062 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . 0.406 HD11 ' HB1' ' A' ' 29' ' ' ALA . 14.7 tp -67.96 -56.44 9.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.332 -172.928 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.89 -29.24 19.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 109.284 -165.138 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -53.38 -49.7 66.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.276 -177.646 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 60.9 t -96.07 -38.67 8.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -171.927 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -128.44 86.37 57.95 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 178.888 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 151.29 39.56 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.501 1.79 . . . . 0.0 111.023 -176.181 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 83.71 10.33 81.56 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.551 1.157 . . . . 0.0 111.009 174.347 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.1 mptm? -128.97 148.41 50.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 0.776 . . . . 0.0 109.327 -169.525 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 4.2 m -125.94 174.63 8.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.957 159.483 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.1 mm -84.42 135.89 23.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.332 169.54 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -172.96 163.32 35.03 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.516 1.135 . . . . 0.0 111.04 162.64 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.31 9.35 67.25 Favored Glycine 0 CA--C 1.531 1.039 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -177.585 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -96.25 157.06 16.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 109.287 178.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 94.1 t -80.56 144.24 10.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.255 -161.191 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 56.7 t80 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 111.017 177.512 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.9 mt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.138 0 O-C-N 124.538 1.809 . . . . 0.0 110.988 -174.658 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 16.3 ttm-85 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 15.3 m -103.82 157.55 17.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.393 -176.466 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 72.3 m95 -137.34 145.63 43.58 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 108.002 -166.238 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 87.9 mtt-85 -135.1 148.65 49.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 171.697 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -112.87 165.03 12.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 110.272 -175.651 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.89 151.17 23.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 175.307 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 50.8 m-20 -73.99 151.77 40.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 109.326 -174.838 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.4 mm -124.82 128.87 73.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 165.192 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 177.92 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -59.34 122.77 14.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 160.91 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -150.2 163.54 37.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 110.327 -162.907 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 tt -140.31 132.1 27.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 109.324 178.477 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 4.3 t -124.58 131.26 72.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 -174.429 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 47.6 p90 -130.29 149.82 51.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 111.044 -179.173 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 89.3 p -89.94 171.77 9.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.024 -175.706 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 50.8 m -58.29 -41.62 84.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 110.021 177.54 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 4.0 p30 -94.06 13.0 24.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 -175.556 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 33.1 m95 71.32 57.1 0.19 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 108.011 161.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.6 mt -108.85 123.06 48.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 158.78 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 57.3 mt -110.7 134.65 52.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.264 -160.43 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 72.7 m-85 -136.26 141.29 43.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.965 174.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.65 164.58 12.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.297 -178.615 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.4 t -154.16 150.78 28.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.425 172.687 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 13.1 p -116.06 -3.53 12.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.375 169.668 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -115.62 11.16 15.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.335 -163.413 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 44.9 t60 56.75 71.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.611 178.771 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.9 m-30 56.36 43.85 25.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.162 . . . . 0.0 111.026 166.117 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.28 -55.67 2.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 161.159 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 18.3 p -133.35 141.65 48.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 110.393 176.784 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 58.8 m-85 -111.29 162.0 15.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 53.4 m -140.73 132.0 26.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 0.0 110.417 168.817 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 33.8 ptt180 -70.25 141.07 52.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.327 -177.8 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.79 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.3 OUTLIER -119.74 -38.77 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 175.008 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . 0.546 ' C ' ' O ' ' A' ' 108' ' ' ILE . 9.3 ptm85 . . . . . 0 C--O 1.25 1.114 0 CA-C-O 116.997 -1.478 . . . . 0.0 110.27 163.826 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.6 mm . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 33.8 p-10 -159.2 39.83 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 -174.853 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 54.0 p -113.85 167.1 10.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 110.419 176.881 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 59.0 m-85 -63.36 -46.5 86.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 110.98 -179.32 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -73.18 -36.93 66.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 109.32 -178.315 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -70.32 -52.12 18.86 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.508 1.13 . . . . 0.0 110.983 -171.778 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.1 t -64.38 -40.24 88.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 0.736 . . . . 0.0 109.303 -178.695 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.75 -42.43 64.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.098 . . . . 0.0 109.33 -179.543 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.26 -48.12 71.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 109.245 -178.057 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -62.31 -31.71 72.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 111.006 -170.181 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.6 mt -55.61 -56.63 18.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 177.373 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -64.35 -37.71 80.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 -177.469 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 -70.79 -62.19 1.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.343 -167.411 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 96.0 m-85 -94.31 -2.7 51.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.982 -174.282 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.5 tppt? 69.59 31.83 3.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.339 177.073 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.7 ptt180 -172.55 177.43 2.98 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.3 172.187 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 55.2 mt -61.39 167.79 3.76 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 171.633 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 164.29 33.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.493 1.786 . . . . 0.0 111.005 162.637 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -90.45 4.47 50.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -166.816 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 29.0 p-10 -77.79 -15.46 59.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 177.937 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -98.15 123.05 42.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 111.006 176.118 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.0 pt -104.19 168.15 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.297 165.165 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 p -85.81 167.67 14.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.39 -178.575 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 59.8 mtpt -54.67 -45.2 73.84 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 176.527 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.1 m -58.46 -36.8 74.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.993 -172.883 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 32.9 mm-40 -72.61 -46.75 52.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.333 -175.012 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -59.26 -41.65 89.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 177.672 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.51 -39.58 81.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.137 . . . . 0.0 110.011 -172.829 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.38 -38.16 73.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 109.34 177.51 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 42.0 mt -74.72 -19.81 60.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -177.697 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.88 15.22 8.06 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 167.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 28.0 t90 -63.37 143.9 57.42 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 169.202 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 11.2 t -130.31 141.9 45.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.274 168.86 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -83.49 60.21 5.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.251 -179.337 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 26.8 t -175.47 -49.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.023 -172.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 17.7 ptpt -139.35 150.15 45.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.154 . . . . 0.0 109.289 -179.102 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 69.26 98.83 0.04 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 -173.008 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.2 p-10 -63.82 164.47 10.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 0.764 . . . . 0.0 109.317 -175.011 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 20.7 tp -65.49 -60.08 3.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -166.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.57 -30.4 20.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 -168.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.4 tt0 -58.5 -48.27 81.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.092 . . . . 0.0 110.288 -176.873 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 95.0 t -93.43 -35.58 6.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 109.337 -169.422 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -134.08 86.59 36.68 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.683 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 154.99 43.06 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.507 1.793 . . . . 0.0 110.987 -173.755 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 78.35 1.12 80.56 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.475 1.109 . . . . 0.0 110.985 174.563 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.3 mptt -128.22 141.69 51.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 0.756 . . . . 0.0 109.309 -161.367 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -123.12 176.61 5.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 109.962 169.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 37.9 mm -89.1 133.79 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 176.459 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -171.6 164.16 36.91 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.094 . . . . 0.0 111.056 171.765 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.54 7.98 78.06 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 179.864 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -95.43 151.64 19.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 0.748 . . . . 0.0 109.329 179.907 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 47.0 t -80.51 139.76 17.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -168.793 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 111.019 176.336 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 7.5 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.178 0 O-C-N 124.475 1.776 . . . . 0.0 110.959 -176.72 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 10.5 tpp85 . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.4 m -94.88 154.9 17.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.373 -178.138 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.5 m95 -126.55 144.5 50.86 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.996 -1.113 . . . . 0.0 107.996 -179.904 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 78.4 mtp180 -133.62 146.95 51.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.3 179.511 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -117.57 166.93 11.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.56 1.163 . . . . 0.0 110.305 -174.395 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.03 150.74 22.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.313 175.09 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 89.8 m-20 -76.43 141.54 41.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -176.226 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 23.6 mm -120.52 132.73 69.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 176.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 87.3 m-20 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.31 172.964 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -71.94 105.97 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -172.21 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 7.7 mtp180 -141.66 159.18 42.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 110.269 -168.226 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 2.9 tt -124.77 130.53 52.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 178.111 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.5 t -126.29 123.18 63.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.284 -167.231 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 49.9 p90 -130.22 151.19 51.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -171.385 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 89.4 p -89.85 173.0 8.49 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 1.104 . . . . 0.0 110.004 -173.577 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 67.1 m -65.61 -36.32 83.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.01 -176.72 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 17.3 p-10 -95.74 16.53 17.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -177.64 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 25.7 m95 68.15 67.29 0.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 108.024 167.563 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 6.4 mt -118.52 122.84 43.64 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.449 1.093 . . . . 0.0 109.325 155.844 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 38.4 mt -101.77 138.69 25.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.463 1.102 . . . . 0.0 109.309 -165.175 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.0 m-85 -136.97 150.79 48.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.987 166.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.87 162.67 13.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.302 178.711 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 t -158.03 130.33 7.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.365 172.459 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 14.4 p -101.48 -10.88 19.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.368 174.467 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 21.6 p30 -115.24 40.82 2.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -161.044 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . 0.457 ' O ' ' C ' ' A' ' 102' ' ' TYR . 11.7 t-80 65.14 53.12 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.56 169.153 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.457 ' C ' ' O ' ' A' ' 101' ' ' HIS . 7.6 p90 28.65 61.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 111.002 -170.814 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -96.43 -52.17 4.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.278 167.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 26.6 p -133.4 170.13 15.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.373 171.229 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 70.6 m-85 -140.12 159.29 42.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 111.024 -166.699 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 93.7 m -138.43 132.47 31.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.391 171.213 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 48.4 ttt180 -74.2 131.64 41.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 179.698 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.816 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.3 OUTLIER -106.64 -41.93 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 -176.488 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.0 ttp85 . . . . . 0 C--O 1.25 1.115 0 CA-C-O 117.004 -1.474 . . . . 0.0 110.287 174.759 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 56.6 mt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 48.1 p-10 -159.43 39.66 0.2 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 -177.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 38.2 p -115.17 171.86 7.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 110.375 -173.148 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 74.1 m-85 -63.78 -51.2 65.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 111.026 -178.581 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -72.27 -32.63 66.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -174.785 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.72 -50.34 9.36 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 -173.248 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 55.3 t -59.56 -41.26 84.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.438 0.728 . . . . 0.0 109.304 175.724 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.77 -39.07 70.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 -177.078 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -63.96 -49.86 70.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -178.108 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 7.6 m-85 -60.85 -33.39 72.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 111.008 -170.23 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -57.22 -56.73 18.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.132 . . . . 0.0 109.283 178.097 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -60.85 -35.22 63.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -178.778 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.5 ttm180 -65.66 -66.58 0.53 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 110.297 -172.112 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 33.9 m-85 -103.29 -1.26 29.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 111.012 -168.499 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 30.6 ttpt 68.41 34.21 3.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 178.506 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.6 ptp180 -165.76 170.98 13.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 110.28 172.22 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 62.5 mt -61.79 163.65 12.04 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 109.298 172.838 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 170.76 19.69 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.519 1.8 . . . . 0.0 111.028 167.25 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 30.4 t70 -85.85 2.63 45.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -169.281 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 48.3 p-10 -80.42 -4.07 52.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 -178.433 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.4 m-85 -120.38 120.04 34.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 111.015 178.594 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 8.5 pt -99.24 166.51 2.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 163.669 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -85.56 168.27 14.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.382 -178.331 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.2 mtpm? -55.87 -41.56 74.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 179.162 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 73.5 m -60.39 -39.05 85.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.451 1.094 . . . . 0.0 109.951 -170.713 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 41.7 mm-40 -70.95 -45.72 63.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -176.324 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.02 -40.95 95.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.619 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -69.17 -39.97 78.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.989 -173.228 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.16 -38.52 73.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 177.254 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 46.0 mt -75.03 -21.61 58.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.3 -177.16 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.63 16.78 7.34 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 168.687 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.5 t90 -62.61 133.23 54.59 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 168.905 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.655 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 14.5 t -104.88 -35.28 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 -166.373 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . 0.655 ' HB3' ' O ' ' A' ' 35' ' ' VAL . . . 80.81 -57.24 0.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 179.241 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 36.1 m -66.18 -49.55 66.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.004 179.625 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -150.16 95.95 2.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 -172.91 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 132.15 94.35 0.6 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.966 -163.636 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -74.68 169.45 17.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 0.77 . . . . 0.0 109.291 -174.408 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.1 tp -73.25 -60.78 2.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.279 -164.611 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -57.03 -23.85 49.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -165.803 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -59.39 -50.03 75.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 178.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 99.2 t -93.64 -43.42 13.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 -169.419 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -135.02 86.81 31.05 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 -173.417 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 163.75 34.7 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.507 1.793 . . . . 0.0 111.013 -178.727 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 94.78 -4.93 69.12 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.482 1.114 . . . . 0.0 110.975 162.217 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -144.03 159.89 41.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 0.795 . . . . 0.0 109.288 -176.804 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.3 m -107.08 -172.05 2.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 110.038 160.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 40.8 mm -88.9 145.1 7.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.15 . . . . 0.0 109.286 170.575 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 178.99 166.88 35.69 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.48 1.112 . . . . 0.0 110.984 166.51 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 90.42 11.53 62.43 Favored Glycine 0 CA--C 1.53 0.994 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -99.99 156.71 17.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.842 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 85.7 t -80.73 143.9 11.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 -160.475 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . 0.4 ' CE2' HD12 ' A' ' 62' ' ' LEU . 67.6 t80 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 111.002 -177.045 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . 0.4 HD12 ' CE2' ' A' ' 55' ' ' PHE . 1.4 mt . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.185 0 O-C-N 124.487 1.783 . . . . 0.0 110.964 -175.5 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 55.2 ttp180 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.8 m -94.81 156.4 16.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.43 -174.092 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 54.1 m95 -126.48 153.96 44.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 107.995 179.031 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 38.6 mtt180 -139.1 150.03 45.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 110.301 169.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -107.81 164.95 11.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.334 -177.031 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.3 151.46 21.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.263 175.021 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 74.4 m-20 -79.29 139.31 37.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.292 -177.643 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 47.1 mm -113.64 124.89 70.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 169.017 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.271 -172.245 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -68.81 103.8 1.87 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 177.767 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 97.2 mtt180 -142.17 161.45 37.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 110.317 -170.824 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 5.3 tt -129.56 128.84 43.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 178.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.7 t -121.88 128.13 75.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 0.0 109.321 -177.105 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 54.0 p90 -129.02 146.58 50.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 111.018 -173.081 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 82.2 p -91.82 178.26 5.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.981 -174.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 58.7 m -70.0 -39.7 75.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.957 -174.8 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 36.9 p30 -93.61 12.13 26.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 30.4 m95 73.17 49.59 0.15 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 161.224 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.7 mp -100.37 125.78 46.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.293 155.84 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 15.1 mt -115.67 144.38 23.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -163.174 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 78.3 m-85 -142.89 140.84 31.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 172.458 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.21 164.39 11.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 179.764 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.0 t -153.74 153.07 31.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.416 173.631 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 46.4 p -121.9 -2.06 9.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 110.401 168.755 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -115.95 14.79 16.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.321 -161.655 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 72.6 t60 59.61 68.23 0.81 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.592 178.5 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 7.1 m-85 57.49 38.44 28.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 0.0 111.04 165.354 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.2 -57.97 2.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.295 171.689 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.4 p -133.76 132.18 40.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.421 179.556 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 68.8 m-85 -109.19 157.44 18.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 111.007 -174.527 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 51.6 m -140.16 131.91 27.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 169.474 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 34.7 ptt180 -71.54 137.29 47.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.302 -179.257 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.547 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -113.77 -27.45 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 166.551 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . 0.547 ' C ' ' O ' ' A' ' 108' ' ' ILE . 12.7 ptp180 . . . . . 0 C--O 1.251 1.141 0 CA-C-O 117.016 -1.469 . . . . 0.0 110.273 -173.903 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 7.7 mm . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 40.0 p-10 -159.21 37.32 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.285 -173.18 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 64.3 p -119.38 168.37 11.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.461 179.72 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 67.0 m-85 -62.63 -48.2 80.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 110.969 -176.771 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 -74.81 -37.32 62.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -178.263 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.43 -47.69 61.7 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.512 1.132 . . . . 0.0 110.965 -171.893 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.2 t -67.7 -40.73 84.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.478 0.751 . . . . 0.0 109.312 -179.799 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.39 -40.16 71.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.821 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -48.19 78.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 109.254 -177.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -63.41 -36.21 82.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.12 . . . . 0.0 110.95 -173.158 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.0 mt -57.81 -59.71 4.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.315 174.501 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.7 mm -54.67 -41.19 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 -174.916 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.9 ttm180 -74.55 -65.65 0.83 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 -169.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 44.0 m-85 -90.86 -8.84 48.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 111.052 -167.925 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 65.4 mmtt 63.48 40.55 8.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 -177.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.0 ptm180 -164.12 169.45 17.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.247 168.805 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 52.5 mt -65.4 166.43 13.99 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.257 170.252 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 171.51 18.17 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.516 1.798 . . . . 0.0 110.976 163.323 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -87.51 1.86 52.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 -168.709 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 21.0 p-10 -88.8 10.25 21.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.318 -175.201 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 24.2 m-85 -124.42 124.74 43.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.16 . . . . 0.0 111.04 173.388 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 20.9 pt -104.21 165.16 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 164.676 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -83.79 163.3 20.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.397 -177.584 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -54.49 -42.15 70.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 178.029 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 39.2 m -59.08 -41.1 87.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.981 -173.888 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 28.3 mm-40 -66.56 -49.35 66.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.326 -176.644 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -58.48 -43.22 88.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.328 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.77 -40.23 88.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 0.0 110.015 -172.413 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.57 -38.42 77.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 178.217 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 41.0 mt -75.14 -17.56 60.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -176.211 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.69 15.54 8.01 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.545 1.153 . . . . 0.0 111.029 167.336 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.1 t90 -64.81 144.68 57.09 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.036 -1.098 . . . . 0.0 108.036 169.577 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 39.9 t -124.18 140.13 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 170.476 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -85.81 56.34 3.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -175.199 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.3 m -175.41 -54.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 110.07 -179.44 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -104.58 137.18 42.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.06 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 81.88 150.8 8.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.494 1.121 . . . . 0.0 110.985 175.554 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.7 p-10 -93.51 161.43 14.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 0.757 . . . . 0.0 109.32 177.862 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.5 tp -68.57 -56.88 6.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -172.022 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -49.8 -31.8 12.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 109.302 -167.276 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.5 tm-20 -56.92 -48.37 78.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 110.336 -177.023 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 94.3 t -87.42 -46.17 16.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 -173.912 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -132.47 87.35 42.52 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -174.93 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 155.67 42.97 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.54 1.811 . . . . 0.0 111.033 -176.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 95.97 -5.91 66.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 164.362 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.5 mptp? -141.19 154.35 45.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 0.732 . . . . 0.0 109.28 -174.265 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 3.4 m -105.2 -171.29 1.89 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 0.0 109.956 161.636 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 45.5 mm -82.57 147.77 5.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.284 171.219 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.6 169.32 37.14 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 162.401 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 91.72 8.39 63.78 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 176.169 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -98.64 159.21 15.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 0.753 . . . . 0.0 109.303 -177.728 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 44.9 t -80.5 136.83 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -178.187 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 -178.868 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.2 mt . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.2 0 O-C-N 124.48 1.779 . . . . 0.0 111.002 -175.937 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 48.0 ttp180 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.9 m -117.43 162.96 17.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 110.406 -179.75 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 73.9 m95 -122.71 133.07 54.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 108.028 173.628 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 52.3 mtp85 -124.82 145.77 49.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.318 179.289 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -110.57 162.48 14.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -174.649 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.25 149.95 21.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 174.72 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 24.2 m-20 -74.94 142.52 43.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -175.358 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.447 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 43.2 mm -111.59 127.7 68.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 168.406 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . 0.447 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 2.0 m-80 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -178.176 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -67.49 113.64 5.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 178.614 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 78.8 mtm180 -142.83 159.43 42.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -167.267 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.1 tt -119.82 132.65 55.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 168.29 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 6.0 t -123.89 126.97 73.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 -174.522 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -130.13 144.88 51.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.985 -174.407 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 97.4 p -90.85 172.12 8.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.135 . . . . 0.0 110.01 -175.315 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 4.0 m -61.33 -39.19 89.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.982 -176.641 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 27.7 p30 -94.58 14.23 21.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 -175.333 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 27.6 m95 69.14 58.7 0.35 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 108.029 167.754 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.5 mt -110.32 124.11 51.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 157.692 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.9 mt -114.31 134.97 55.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.321 -159.012 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 67.1 m-85 -143.58 140.61 30.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 111.026 176.667 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 1.5 pptp? -111.93 162.7 15.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -178.922 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 10.0 t -158.02 150.39 22.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 0.0 110.383 178.899 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 77.1 p -129.04 9.03 5.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.35 172.282 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -115.32 7.73 15.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -167.071 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 6.1 t60 60.85 72.92 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 177.085 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 28.4 t80 55.37 39.07 31.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.966 164.074 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.35 -56.41 2.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 109.285 163.345 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.7 p -134.17 168.33 19.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.392 179.134 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.0 m-85 -140.21 167.35 22.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 111.021 178.702 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 54.1 m -140.67 133.32 28.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 110.388 172.18 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 51.4 ttp180 -75.97 126.31 30.76 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 110.321 -179.623 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.527 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -112.01 -23.33 4.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 109.308 176.092 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . 0.527 ' N ' HD13 ' A' ' 108' ' ' ILE . 37.9 ptt85 . . . . . 0 C--O 1.25 1.095 0 CA-C-O 117.007 -1.473 . . . . 0.0 110.293 -179.428 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 41.2 mt . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -159.23 39.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.269 -167.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 55.0 p -117.54 168.04 10.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.39 171.025 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -63.79 -48.6 76.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 111.035 -177.801 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -74.12 -35.48 64.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -178.379 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.65 -52.73 28.04 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.555 1.16 . . . . 0.0 111.016 -173.137 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.5 t -66.82 -38.04 80.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.455 0.738 . . . . 0.0 109.29 -177.274 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.17 -43.24 70.47 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.266 177.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -73.71 -35.7 65.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 -175.033 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 38.6 t80 -66.48 -36.81 83.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 111.008 -178.565 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 mt -56.59 -56.8 16.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 171.837 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 4.3 mm -53.84 -38.65 36.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.272 -175.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 27.1 ttt180 -71.44 -67.03 0.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 110.303 -173.63 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 72.7 m-85 -95.62 -6.82 39.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.977 -165.683 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.9 mptt 57.99 48.43 13.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -176.683 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.1 ptp180 -165.89 172.2 11.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.283 167.139 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.41 HD11 ' HB2' ' A' ' 73' ' ' ALA . 59.5 mt -74.32 165.27 54.96 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 167.882 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 165.46 31.25 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.453 1.765 . . . . 0.0 111.0 164.429 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 31.2 t70 -90.06 4.89 48.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -167.22 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 36.4 p-10 -78.49 -13.08 60.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.272 177.262 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 18.4 m-30 -108.6 119.02 38.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.993 176.794 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.635 HD12 ' HB3' ' A' ' 28' ' ' GLN . 33.9 pt -105.46 164.83 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 171.304 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -78.36 161.51 27.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.404 -175.623 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.1 mtpm? -52.95 -47.37 68.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 174.45 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 26.5 m -58.12 -32.54 68.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.995 -174.169 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.635 ' HB3' HD12 ' A' ' 24' ' ' ILE . 2.3 tt0 -69.86 -58.78 3.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 110.326 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.56 -42.66 44.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 178.831 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.83 -39.6 87.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.472 1.108 . . . . 0.0 109.984 -172.912 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.12 -36.6 77.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 178.402 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 60.5 mt -74.63 -17.83 60.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 -178.531 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.84 11.47 11.19 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.444 1.09 . . . . 0.0 111.054 167.879 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . 0.491 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 26.6 t90 -61.6 133.25 55.43 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 172.161 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.442 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 33.8 t -104.63 -26.06 3.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -165.324 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . 0.491 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 66.78 30.77 7.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 109.274 -176.097 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 31.1 t -166.03 -63.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.99 173.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.5 ttpt -102.84 102.32 12.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 -179.351 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 103.18 119.75 4.66 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.487 1.117 . . . . 0.0 111.012 -175.792 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.3 p-10 -77.2 168.7 19.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 0.744 . . . . 0.0 109.332 -174.468 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 21.7 tp -64.99 -61.16 2.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -169.026 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -52.09 -30.23 25.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 -168.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.4 tm-20 -60.49 -47.15 87.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -175.734 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 97.0 t -90.85 -37.25 9.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -171.533 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -132.46 86.5 45.14 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.505 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 148.89 35.94 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.467 1.772 . . . . 0.0 110.962 -174.392 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.7 -0.18 86.45 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 171.241 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.6 mppt? -120.73 160.98 22.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 0.757 . . . . 0.0 109.313 -167.696 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -130.26 -176.68 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.009 161.899 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 36.0 mm -86.87 143.0 12.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 170.885 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.95 171.17 39.54 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.544 1.152 . . . . 0.0 110.96 163.523 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 83.82 9.82 82.17 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.274 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -91.41 154.02 19.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 0.76 . . . . 0.0 109.267 176.904 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 93.7 t -80.65 141.97 14.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 -168.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 70.7 t80 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 111.023 -177.194 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 13.8 mt . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.154 0 O-C-N 124.52 1.8 . . . . 0.0 110.986 -177.615 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.7 ttm180 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 4.8 m -122.33 157.28 32.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.115 . . . . 0.0 110.398 169.493 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 60.1 m95 -118.82 146.22 45.02 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 -173.772 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 81.7 mtp180 -138.48 146.9 42.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 110.297 173.088 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -109.57 165.36 11.72 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -172.46 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.41 ' HB2' HD11 ' A' ' 19' ' ' LEU . . . -161.5 152.95 18.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 175.416 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 41.3 m-20 -80.61 155.27 26.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 178.429 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.441 HG22 ' N ' ' A' ' 76' ' ' ASN . 10.7 mm -125.15 163.63 25.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 176.419 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . 0.441 ' N ' HG22 ' A' ' 75' ' ' ILE . 14.1 m120 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 166.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -75.45 119.65 19.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 0.0 109.29 -169.123 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 28.4 mtt180 -146.51 168.63 20.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 110.32 -168.134 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.6 tt -145.26 138.14 26.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 109.367 -177.929 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.3 t -120.19 136.3 57.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 51.4 p90 -130.01 144.51 51.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 111.025 177.441 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 53.8 p -89.81 176.58 6.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.989 -175.895 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 23.1 m -65.94 -38.47 88.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 110.005 -177.896 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 6.7 p30 -96.38 14.28 24.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 -178.905 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 18.0 m95 69.68 52.36 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 107.994 164.202 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.5 mt -102.07 122.69 44.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.331 157.683 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 8.0 mt -118.54 139.61 45.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 109.308 -158.578 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 73.5 m-85 -142.54 140.49 31.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 111.003 176.582 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.07 163.48 12.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 -179.318 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.7 t -154.03 131.43 11.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 173.589 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 17.9 p -95.11 -9.91 32.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.144 . . . . 0.0 110.366 175.088 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -115.2 6.61 15.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 -163.689 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 53.1 t-80 58.74 73.44 0.48 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.595 178.219 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 58.23 46.93 15.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 111.029 169.366 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.18 -50.95 3.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 157.771 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 41.6 p -134.62 174.6 10.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.43 174.5 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 50.5 m-85 -140.11 153.12 46.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.997 177.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 49.6 m -142.99 132.83 24.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.418 167.858 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 14.5 ptm180 -69.25 142.42 54.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.351 -177.69 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.457 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -112.81 -21.96 5.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.278 167.459 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . 0.457 ' N ' HD13 ' A' ' 108' ' ' ILE . 1.7 ttt85 . . . . . 0 C--O 1.25 1.097 0 CA-C-O 117.002 -1.475 . . . . 0.0 110.338 172.415 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 37.2 mm . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 32.7 p-10 -159.36 39.34 0.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 -166.812 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 82.4 p -125.51 164.54 20.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 110.38 176.258 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 64.3 m-85 -62.15 -50.97 69.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 111.008 -176.871 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 67.6 m-20 -71.13 -36.92 72.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 -178.75 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.4 -49.35 52.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.474 1.109 . . . . 0.0 110.998 -171.078 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.2 t -69.07 -40.34 80.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 0.757 . . . . 0.0 109.255 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.24 -37.57 72.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 109.277 179.327 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.9 -47.05 82.15 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 -178.139 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -59.85 -40.31 88.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.135 . . . . 0.0 111.02 -178.366 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.8 mt -57.2 -57.97 10.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 0.0 109.33 176.142 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.7 mm -54.85 -40.87 54.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 -175.401 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttt85 -74.3 -64.03 1.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 110.317 -169.894 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 38.3 m-85 -93.22 -6.47 47.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.969 -168.094 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mppt? 63.78 36.91 10.19 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 -179.071 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.4 ptp180 -166.03 171.4 12.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.297 169.122 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 37.5 mt -68.45 169.25 11.0 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 172.66 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 165.43 31.29 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 111.023 159.889 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -90.25 3.86 52.33 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 -166.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 17.8 p-10 -77.59 -12.19 59.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.531 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 51.8 m-85 -94.97 112.75 24.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.995 178.702 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 13.3 pt -90.01 171.87 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.247 164.658 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.9 p -95.27 173.08 7.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 0.0 110.392 178.418 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 4.6 mmmt -53.95 -48.67 70.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 0.0 109.312 174.09 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 71.3 m -59.21 -33.13 70.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.98 -169.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 48.4 mm-40 -71.93 -46.49 57.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.295 -176.905 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.33 -46.45 83.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 177.397 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.09 -40.96 95.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 0.0 109.987 -176.463 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.13 -37.31 87.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 1.1 . . . . 0.0 109.267 -179.064 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.4 mt -73.16 -15.79 61.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -178.013 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.86 6.59 18.86 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.483 1.114 . . . . 0.0 110.974 167.517 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 33.9 t90 -59.76 134.25 56.85 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.053 -1.092 . . . . 0.0 108.053 174.316 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.631 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 39.9 t -104.48 -31.69 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.305 -164.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . 0.631 ' HB3' ' O ' ' A' ' 35' ' ' VAL . . . 81.76 -56.6 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.274 174.311 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 39.3 t -65.04 -24.88 67.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.022 174.22 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.7 ttpt -137.19 144.8 43.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.328 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 79.41 150.22 5.59 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.536 1.148 . . . . 0.0 110.976 169.546 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.8 p-10 -83.25 166.63 18.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 0.791 . . . . 0.0 109.286 172.361 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.9 tp -68.88 -57.16 5.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.336 -171.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.33 -28.66 29.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.137 . . . . 0.0 109.307 -168.542 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.0 tt0 -52.85 -54.15 38.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.14 . . . . 0.0 110.32 -179.544 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 52.8 t -96.39 -31.55 4.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 -167.212 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.43 86.26 56.67 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 174.607 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 136.88 20.98 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.435 1.755 . . . . 0.0 111.023 -176.387 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.62 23.67 41.96 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.525 1.141 . . . . 0.0 111.028 164.229 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.03 161.64 41.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 0.767 . . . . 0.0 109.298 173.761 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.7 m -138.85 176.82 8.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 110.016 -179.315 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 31.7 mm -82.85 132.81 30.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.24 -177.395 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -172.93 160.03 30.74 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.519 1.137 . . . . 0.0 110.974 167.381 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.35 9.42 67.08 Favored Glycine 0 CA--C 1.529 0.965 0 N-CA-C 111.004 -0.839 . . . . 0.0 111.004 -178.88 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -96.3 157.17 16.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 0.759 . . . . 0.0 109.326 178.042 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 98.7 t -80.39 146.21 7.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 -164.599 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 84.8 t80 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 111.029 -175.395 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.7 mt . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.156 0 O-C-N 124.458 1.767 . . . . 0.0 110.997 -175.731 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 41.4 ttm180 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.2 m -134.74 156.29 49.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 110.389 173.758 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 59.7 m95 -119.13 141.35 48.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 108.014 -167.457 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 4.5 mpt_? -132.0 146.98 52.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.356 171.11 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -114.54 162.09 17.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.297 -172.475 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.03 152.08 29.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.271 176.239 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -71.23 152.11 43.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 -179.642 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 11.6 mm -127.02 147.25 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 167.786 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 81.0 m-20 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 174.314 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -70.52 125.01 25.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 -169.653 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 52.7 mtp180 -137.62 155.48 49.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.147 . . . . 0.0 110.287 -170.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 5.5 tt -126.99 136.28 52.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 172.419 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.4 t -126.75 133.37 68.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -177.646 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 48.8 p90 -130.22 146.81 51.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 111.014 -178.11 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 51.8 p -90.0 176.66 6.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 110.0 -175.122 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 71.5 m -58.48 -46.97 85.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.987 176.656 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 14.4 p-10 -92.8 15.44 14.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -176.482 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 33.3 m95 71.31 46.62 0.42 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 108.025 161.739 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.8 mt -90.38 122.23 33.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 159.297 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 18.6 mt -114.72 129.66 70.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -161.118 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 63.6 m-85 -138.81 147.7 42.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.972 176.238 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.05 162.51 19.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.264 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 8.0 t -153.01 149.41 28.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.368 176.048 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 18.3 p -123.31 6.15 9.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.386 172.858 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -115.25 8.34 15.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 -167.043 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 76.4 t60 59.76 80.45 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.606 177.315 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 43.4 t80 60.33 27.75 17.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 0.0 111.011 158.706 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.36 -57.89 2.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.262 171.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.1 p -134.56 171.96 13.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.378 176.762 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 63.8 m-85 -140.07 166.5 24.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 111.03 -179.663 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 48.6 m -141.07 134.62 30.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.388 171.419 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 51.4 ttt180 -72.28 135.62 46.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.284 -178.303 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.813 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -104.69 -41.54 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.261 -178.671 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 76.9 ttt180 . . . . . 0 C--O 1.251 1.14 0 CA-C-O 116.974 -1.488 . . . . 0.0 110.339 173.987 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 59.9 mt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 38.9 p-10 -159.21 40.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 -169.279 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 60.9 p -120.25 167.96 11.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.15 . . . . 0.0 110.398 174.79 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 74.1 m-85 -63.23 -49.09 75.54 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -175.266 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 65.2 m-20 -74.01 -35.61 64.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.423 1.077 . . . . 0.0 109.33 -178.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.77 -51.55 40.09 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 -172.563 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.4 t -67.36 -40.55 84.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.512 0.772 . . . . 0.0 109.322 -178.082 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.93 -43.63 69.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.04 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -67.84 -41.96 82.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -178.69 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 22.4 t80 -66.12 -31.96 73.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 111.033 -171.931 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.25 -58.08 9.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.564 1.165 . . . . 0.0 109.271 175.475 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -62.52 -37.24 78.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 109.307 -174.388 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 26.9 ttt180 -67.36 -64.34 0.88 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.32 -172.638 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 89.3 m-85 -91.69 -7.95 48.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 110.976 -170.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.3 tttp 69.56 33.23 3.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 178.807 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 11.6 ptm180 -170.02 172.48 6.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.348 173.071 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 56.7 mt -65.68 165.53 19.27 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 171.072 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 164.11 34.1 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.526 1.803 . . . . 0.0 110.995 164.797 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -90.49 4.69 50.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 109.275 -167.191 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.2 p-10 -80.22 -7.35 58.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 179.111 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.2 m-85 -106.4 128.55 54.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.11 . . . . 0.0 110.999 175.704 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 27.7 pt -104.59 168.67 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 168.77 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -83.68 162.0 20.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.419 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.8 mttt -55.32 -38.84 69.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.307 175.782 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 38.6 m -59.84 -38.76 83.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.023 -175.706 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 16.3 mm100 -73.51 -46.16 49.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.297 -174.175 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -52.31 -46.26 65.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 173.415 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.9 -39.88 95.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 109.971 -174.204 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -62.9 -37.12 85.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 178.787 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.7 mt -73.68 -15.46 61.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -178.879 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.87 7.74 16.9 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.501 1.126 . . . . 0.0 110.993 166.307 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.7 t90 -59.83 142.91 52.51 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 173.833 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 39.0 t -128.82 133.39 66.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 109.281 171.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -75.71 -38.7 58.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.324 -173.882 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 25.7 m -58.12 -44.05 87.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.018 -177.755 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 22.0 ttpp -146.03 136.11 23.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 -173.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 97.47 119.53 3.9 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.499 1.124 . . . . 0.0 111.019 176.914 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.5 p-10 -70.19 167.35 18.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.311 177.353 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.5 tp -68.64 -58.32 4.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -168.349 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.76 -22.19 57.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 -165.508 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.7 tt0 -53.53 -52.24 60.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 110.295 176.83 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 59.5 t -99.14 -42.3 10.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 -168.785 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -127.02 86.74 58.24 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -179.547 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 158.83 41.93 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.468 1.773 . . . . 0.0 111.006 176.744 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 96.26 -2.35 63.24 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.504 1.127 . . . . 0.0 111.001 158.256 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.23 155.47 33.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 0.753 . . . . 0.0 109.262 178.585 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.2 m -110.52 -174.63 2.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 0.0 110.013 177.696 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 43.3 mm -83.63 157.58 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 109.351 174.275 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 173.27 167.44 33.1 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.523 1.139 . . . . 0.0 110.974 159.9 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.14 11.13 73.42 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 174.708 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -100.13 158.57 15.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 0.771 . . . . 0.0 109.283 179.279 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.2 t -80.19 143.67 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 -170.181 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 111.018 177.063 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.6 mt . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.194 0 O-C-N 124.475 1.776 . . . . 0.0 111.015 -178.271 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 38.2 ttm180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.2 m -131.56 158.53 40.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.392 175.851 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 57.7 m95 -130.13 138.93 50.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.12 . . . . 0.0 107.99 -173.126 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 36.4 mtt180 -130.33 151.12 51.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.329 173.454 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -104.77 162.8 12.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.261 -178.488 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.53 148.92 20.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 174.667 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -77.43 140.26 39.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 -172.22 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.42 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 50.5 mm -107.88 132.22 56.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 170.09 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . 0.42 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 1.5 m-80 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.271 174.732 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -90.7 120.8 32.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -173.891 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -124.52 154.3 40.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 110.268 -169.23 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.9 tt -127.31 131.13 50.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 161.516 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.9 t -119.89 128.01 75.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.422 1.076 . . . . 0.0 109.287 -174.843 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 53.5 p90 -130.09 144.73 51.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 -176.451 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 52.1 p -90.39 171.13 9.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.113 . . . . 0.0 109.961 -173.636 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 49.8 m -56.73 -44.88 82.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.974 176.832 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.0 p30 -100.15 25.0 7.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.307 -174.863 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 35.5 m95 71.3 54.77 0.22 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 108.008 157.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.0 mt -108.5 123.32 48.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 160.891 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 14.4 mt -114.74 131.78 65.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -163.421 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 70.4 m-85 -143.37 140.29 30.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.162 . . . . 0.0 110.972 172.666 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -107.95 161.95 14.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -178.256 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.3 t -158.2 128.3 6.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.424 176.805 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 18.4 p -95.05 -5.36 44.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 110.404 178.118 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -115.12 15.0 17.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -161.228 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 57.3 t-80 60.38 66.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.572 172.903 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.8 m-85 54.76 45.65 26.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 169.877 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.3 -53.33 3.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.293 162.591 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.8 p -131.76 172.17 12.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.427 173.892 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -137.88 153.36 49.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.981 179.797 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 91.1 m -139.67 134.59 32.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.394 172.442 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 38.8 ptt180 -64.81 146.95 54.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.321 -178.855 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.824 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -104.24 -40.36 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.15 . . . . 0.0 109.314 170.739 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 2.4 ptm180 . . . . . 0 C--O 1.251 1.138 0 CA-C-O 116.997 -1.477 . . . . 0.0 110.271 170.733 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 81.0 mt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 39.7 p-10 -158.95 39.77 0.22 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 0.0 109.292 -172.594 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 75.6 p -122.7 166.75 14.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.375 173.507 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 63.3 m-85 -60.46 -49.6 76.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 -178.445 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -71.72 -39.55 70.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.269 -176.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.66 -50.94 51.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.504 1.128 . . . . 0.0 110.976 -173.259 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.5 t -65.96 -40.36 87.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 0.754 . . . . 0.0 109.272 -179.087 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.8 -43.44 72.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 -179.892 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.72 -39.67 88.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -176.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 25.5 t80 -70.03 -34.28 73.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 -173.598 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.3 mt -56.74 -58.11 9.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 172.078 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.1 mm -54.29 -43.05 60.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -175.339 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 ttt85 -70.99 -66.02 0.66 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.241 -171.425 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 87.0 m-85 -92.12 -6.3 51.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.11 . . . . 0.0 110.988 -167.313 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 60.4 mttp 62.48 40.46 10.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 109.321 178.452 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.9 ptt180 -165.24 175.89 8.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.11 . . . . 0.0 110.328 168.927 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 52.0 mt -70.94 162.71 70.58 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.28 168.228 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.03 166.83 28.35 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.485 1.782 . . . . 0.0 110.96 165.22 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.8 t70 -86.98 1.44 52.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.252 -167.371 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 28.2 p-10 -81.09 -4.11 54.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 109.285 -179.631 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -111.85 116.67 31.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 111.019 172.337 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.712 HD12 ' HB3' ' A' ' 28' ' ' GLN . 38.3 pt -103.04 172.12 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.346 167.787 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -88.2 167.59 13.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.412 -177.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.6 mtmp? -56.34 -51.42 68.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.5 m -56.02 -30.98 62.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 110.035 -171.654 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.712 ' HB3' HD12 ' A' ' 24' ' ' ILE . 2.4 tt0 -69.0 -59.47 3.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 110.313 179.453 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.96 -40.64 61.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.299 -179.572 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.43 -40.27 89.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.006 -173.379 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.12 -36.98 76.14 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.331 179.484 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 52.7 mt -75.23 -19.3 59.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 -176.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.46 22.18 5.22 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 168.906 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . 0.402 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 26.3 t90 -72.7 132.63 43.91 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 168.511 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.6 t -104.31 -21.37 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -162.312 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . 0.402 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 60.45 38.92 18.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.115 . . . . 0.0 109.274 -177.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 34.0 m -159.67 -51.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.951 179.639 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.49 157.0 47.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 171.278 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 73.63 108.89 0.07 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.501 1.126 . . . . 0.0 111.024 -171.914 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.7 p-10 -65.42 165.42 11.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 0.757 . . . . 0.0 109.315 -176.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.3 tp -65.18 -58.12 6.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -170.026 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.18 -30.78 17.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -169.369 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 39.6 tt0 -55.58 -49.4 72.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 110.359 -178.176 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 92.1 t -90.92 -41.33 13.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -171.232 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.08 86.78 50.43 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.25 -178.486 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 155.21 42.7 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.533 1.807 . . . . 0.0 110.961 -175.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.91 3.92 81.58 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.503 1.127 . . . . 0.0 110.984 176.69 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -135.72 119.25 16.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 0.785 . . . . 0.0 109.311 -162.038 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -101.24 -176.87 3.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.994 167.755 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.2 mm -91.74 141.89 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 171.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -178.85 169.46 40.9 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.511 1.132 . . . . 0.0 110.987 170.29 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 84.18 10.44 80.38 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 -174.829 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 24.8 m-20 -82.16 147.23 29.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 0.763 . . . . 0.0 109.312 175.077 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 43.6 t -80.91 137.79 20.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 179.012 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 179.508 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 9.7 mt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.179 0 O-C-N 124.477 1.778 . . . . 0.0 110.973 -178.624 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 35.2 ttp180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.8 m -113.52 163.55 14.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 110.348 -177.241 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 71.1 m95 -127.56 135.41 50.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 107.963 172.819 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 79.9 mtp180 -131.99 147.35 52.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 -178.006 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -116.52 163.22 16.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.271 -171.797 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.99 152.58 28.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 176.832 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 68.3 m-20 -75.61 144.71 41.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.147 . . . . 0.0 109.261 -178.033 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 9.1 mm -122.21 150.49 25.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.293 172.904 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 41.9 m-80 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -176.92 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -85.39 104.75 15.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 -178.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 95.7 mtt180 -139.68 157.35 45.91 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 110.28 -164.43 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.4 tp -116.59 129.29 56.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 176.462 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.9 t -122.5 119.23 57.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.337 -174.135 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 48.1 p90 -130.13 152.26 49.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 111.034 -169.814 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 60.1 p -92.38 174.19 7.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.981 -176.707 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.0 m -59.63 -42.99 93.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 -177.557 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.9 p-10 -95.15 17.37 14.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -176.028 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.6 m95 68.94 55.74 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 107.993 165.911 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -102.06 121.58 42.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 0.0 109.248 157.287 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 3.5 mt -114.52 138.25 45.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -156.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 60.6 m-85 -141.78 141.21 33.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.981 173.201 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.33 162.65 12.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -179.776 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 2.8 t -156.64 144.36 19.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.398 173.811 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 67.3 p -116.97 -1.13 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.379 171.912 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -115.72 32.05 6.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -164.891 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . 0.458 ' C ' ' CG ' ' A' ' 102' ' ' TYR . 7.9 t-80 66.99 52.97 0.85 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.569 172.897 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.458 ' CG ' ' C ' ' A' ' 101' ' ' HIS . 1.2 p90 29.09 63.55 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 111.006 -171.109 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.25 -50.85 3.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 164.483 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.8 p -131.45 165.73 22.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.415 173.178 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.2 m-85 -140.33 160.73 39.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 111.014 -162.044 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 55.0 m -141.66 132.43 25.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.375 170.264 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 64.5 ttt180 -74.59 129.11 37.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 110.278 178.885 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.455 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -113.0 -22.84 4.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.27 177.539 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . 0.455 ' N ' HD13 ' A' ' 108' ' ' ILE . 46.8 tpt85 . . . . . 0 C--O 1.25 1.112 0 CA-C-O 116.972 -1.49 . . . . 0.0 110.298 176.567 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 70.4 mt . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -158.94 41.34 0.23 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -167.865 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.4 p -120.7 162.57 19.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 110.44 169.056 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 67.9 m-85 -62.49 -47.13 85.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 111.021 -176.774 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -69.54 -40.51 76.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 179.031 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.84 -53.42 30.96 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.477 1.111 . . . . 0.0 110.97 -170.445 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.8 t -64.5 -40.68 89.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 0.762 . . . . 0.0 109.326 -178.871 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.15 -42.72 77.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.528 1.143 . . . . 0.0 109.324 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.85 -39.64 87.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -178.107 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 28.3 t80 -70.08 -33.78 72.33 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 110.96 -173.287 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.8 mt -56.54 -57.71 11.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 171.727 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.4 mm -54.75 -43.5 66.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 109.293 -176.03 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.8 ttt-85 -72.47 -63.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 -168.545 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 4.9 m-30 -89.59 -11.8 41.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 -170.196 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 28.0 ttmt 69.01 38.68 1.93 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.491 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 20.7 ptt-85 -169.11 172.8 7.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.286 172.854 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 55.7 mt -72.04 164.68 56.91 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 170.823 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 166.72 28.61 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.48 1.779 . . . . 0.0 111.033 164.321 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -89.98 4.13 51.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 -167.251 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 37.0 p-10 -81.23 -5.13 57.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.316 178.6 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.2 m-85 -111.74 119.51 38.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.976 174.78 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.543 HD12 ' HB3' ' A' ' 28' ' ' GLN . 38.6 pt -104.94 167.77 2.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 166.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.02 162.98 22.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.412 -174.929 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 80.8 mttt -55.52 -47.74 75.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 176.799 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.4 m -58.8 -30.8 67.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.974 -175.462 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.543 ' HB3' HD12 ' A' ' 24' ' ' ILE . 1.4 tt0 -70.86 -58.92 3.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 -179.604 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -48.35 -44.06 34.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 177.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.26 -39.86 89.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.967 -172.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.81 -36.4 81.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 109.303 178.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 56.5 mt -73.14 -18.63 61.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.432 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.96 13.63 9.11 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.489 1.118 . . . . 0.0 110.995 167.054 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 23.9 t90 -61.98 143.03 57.11 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 168.696 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 40.0 t -121.95 139.82 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 171.375 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -89.17 53.08 2.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -168.544 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 4.0 p -176.69 -49.09 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.966 -179.048 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.5 mptt -110.72 145.33 38.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.267 175.462 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 76.09 133.75 0.47 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.477 1.111 . . . . 0.0 111.009 178.335 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.6 p-10 -83.68 164.61 19.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 0.741 . . . . 0.0 109.3 -178.323 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.2 tp -73.05 -57.2 4.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -169.412 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.65 -30.11 20.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -168.148 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 15.7 tp10 -55.61 -51.95 65.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.268 -178.606 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 91.7 t -92.4 -34.51 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 -168.382 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.81 86.49 48.06 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 177.84 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 153.48 41.84 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.444 1.76 . . . . 0.0 110.955 -174.858 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.06 2.09 70.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.975 176.071 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 9.7 mptt -131.11 133.02 45.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 0.787 . . . . 0.0 109.284 -161.841 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -108.25 -173.32 2.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 110.038 169.018 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 39.2 mm -88.74 145.39 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.328 169.227 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 177.7 168.77 37.81 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.548 1.155 . . . . 0.0 111.006 162.826 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.8 10.76 71.98 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 111.006 -0.837 . . . . 0.0 111.006 177.482 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -99.39 157.14 16.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 0.78 . . . . 0.0 109.28 179.32 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 98.4 t -80.25 143.5 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.159 . . . . 0.0 109.314 -173.902 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.482 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.359 1.117 0 O-C-N 124.543 1.812 . . . . 0.0 110.997 -177.148 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 42.8 ttm180 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.283 -0.266 . . . . 0.0 110.283 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.1 m -95.02 161.71 14.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 174.641 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 74.3 m95 -128.36 138.69 52.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 107.996 178.286 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 33.5 mtt180 -131.27 151.21 51.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 110.305 173.716 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.0 pt-20 -111.19 162.8 14.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 110.292 -177.625 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -156.75 150.2 24.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.27 174.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -73.88 148.11 42.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -176.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.428 ' O ' ' CB ' ' A' ' 76' ' ' ASN . 11.3 mm -123.04 155.0 28.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.242 169.752 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . 0.428 ' CB ' ' O ' ' A' ' 75' ' ' ILE . 9.0 m120 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 174.018 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -68.39 118.2 11.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 178.04 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 60.9 mtm180 -141.98 150.78 41.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -164.097 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.5 tp -106.51 132.83 52.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 164.393 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 6.0 t -126.88 118.49 50.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 109.327 -174.316 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -130.1 149.85 51.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.431 1.082 . . . . 0.0 111.003 -168.499 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -90.23 172.71 8.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.136 . . . . 0.0 109.98 -172.461 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 71.0 m -54.87 -50.28 69.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.019 176.783 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 21.1 p-10 -94.93 20.15 9.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.253 -174.337 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 26.2 m95 72.05 47.5 0.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.162 . . . . 0.0 108.043 157.268 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.9 mp -96.32 122.83 39.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.304 157.068 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . 0.465 HD12 ' CB ' ' A' ' 109' ' ' ARG . 38.3 mt -110.26 139.42 33.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -161.913 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 66.0 m-85 -140.36 159.83 41.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 110.994 169.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.06 162.44 19.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 178.562 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.1 t -157.88 137.63 12.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.419 172.42 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 33.6 p -109.03 -6.79 15.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 110.424 169.4 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -115.64 33.41 5.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.255 -155.114 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . 0.452 ' C ' ' CD1' ' A' ' 102' ' ' TYR . 13.8 t-80 65.85 52.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.618 172.491 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.452 ' CD1' ' C ' ' A' ' 101' ' ' HIS . 19.0 p90 28.5 56.28 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 111.006 -171.255 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -93.69 -45.1 7.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 168.157 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 26.1 p -133.86 170.34 15.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 110.402 168.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.7 m-85 -140.07 162.04 36.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 -178.33 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 54.6 m -137.1 132.78 34.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.383 173.802 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 53.1 ttt-85 -77.27 127.13 32.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 179.85 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.816 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -105.49 -41.49 6.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 -173.046 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . 0.465 ' CB ' HD12 ' A' ' 95' ' ' ILE . 9.7 tpt180 . . . . . 0 C--O 1.25 1.121 0 CA-C-O 117.0 -1.476 . . . . 0.0 110.254 173.698 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 83.2 mt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.5 p-10 -159.11 36.81 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.248 -175.446 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 38.8 p -118.12 167.64 11.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.414 175.538 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.7 m-85 -64.06 -55.0 25.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.943 -169.158 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -72.08 -24.93 61.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.281 -176.259 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -79.17 -52.04 5.06 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.536 1.147 . . . . 0.0 110.998 -171.804 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 61.7 t -61.48 -39.62 83.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 0.74 . . . . 0.0 109.29 175.765 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.25 -43.64 83.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.13 . . . . 0.0 109.274 179.131 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -64.88 -41.31 95.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 109.28 -179.238 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 24.6 t80 -67.81 -33.77 75.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 111.046 -172.806 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.2 mt -58.16 -58.99 6.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 172.149 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.0 mm -54.72 -41.73 57.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.251 -174.767 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.4 ttm180 -73.76 -65.5 0.82 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 -170.117 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 87.8 m-85 -91.36 -8.36 48.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 111.011 -167.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 70.7 tttt 67.9 38.29 2.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 176.262 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.0 ptt180 -165.27 175.49 9.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 170.85 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 53.6 mt -73.47 164.26 62.36 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 109.266 166.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 166.79 28.47 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.518 1.799 . . . . 0.0 111.032 164.48 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -87.47 3.85 45.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 109.276 -167.554 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.1 p-10 -81.0 -4.96 56.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 178.913 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -114.87 119.92 38.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.959 174.694 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.8 pt -105.05 167.96 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 164.664 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -84.22 165.89 18.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.393 -177.252 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.5 mttt -54.62 -42.44 71.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 176.756 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 37.3 m -60.24 -37.64 81.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 110.001 -174.58 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 17.0 mm100 -75.05 -45.04 44.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.257 -174.814 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.13 -48.75 61.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 172.755 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.29 -41.36 96.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.01 -173.873 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.95 -38.97 90.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 -177.277 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 36.9 mt -69.29 -24.57 63.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.919 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.73 36.1 1.31 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.502 1.126 . . . . 0.0 110.992 172.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 22.5 t90 -85.23 133.55 34.17 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 173.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.61 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 13.8 t -105.02 -26.93 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.275 -167.402 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . 0.61 ' HB3' ' O ' ' A' ' 35' ' ' VAL . . . 74.66 -65.61 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -171.063 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 32.9 t -59.55 -50.82 72.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.024 -171.752 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.6 mmtm -97.0 -79.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 -170.588 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -80.67 151.21 32.09 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.539 1.149 . . . . 0.0 111.027 -170.609 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.7 p-10 -85.38 170.66 12.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 0.752 . . . . 0.0 109.265 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 17.5 tp -74.06 -59.34 2.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -167.105 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.16 -25.28 31.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 -167.756 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 42.8 tt0 -51.16 -60.15 3.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.269 177.891 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.7 p -99.82 -24.11 4.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 109.303 -165.063 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.81 85.87 56.77 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 172.871 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 152.68 40.92 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.535 1.808 . . . . 0.0 110.974 -174.729 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 71.95 9.45 71.06 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.457 1.098 . . . . 0.0 110.947 174.616 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 8.2 mptt -131.43 134.49 46.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 0.772 . . . . 0.0 109.249 -162.456 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -115.53 -176.57 2.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.002 168.342 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 34.0 mm -85.47 140.64 15.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 171.871 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -177.31 168.72 40.6 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 165.259 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 85.56 7.9 81.3 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -96.94 161.55 13.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 0.79 . . . . 0.0 109.316 -179.078 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 26.9 t -80.9 139.63 17.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -173.313 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 110.958 173.26 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.9 mt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.168 0 O-C-N 124.47 1.774 . . . . 0.0 111.016 -177.205 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.4 tpm_? . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.275 -0.268 . . . . 0.0 110.275 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.0 m -99.66 159.35 15.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.386 -175.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 49.0 m95 -128.04 133.23 49.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 107.995 -179.491 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 37.6 mmm-85 -122.07 140.14 52.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 110.236 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -113.02 163.61 14.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.268 -173.21 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.2 150.03 26.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.284 175.216 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 48.7 m-20 -76.36 146.89 38.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.275 -174.305 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.0 mm -124.78 128.92 73.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 0.0 109.334 175.154 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.5 m-80 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.11 . . . . 0.0 109.321 177.774 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -74.74 119.23 18.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.286 163.626 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 37.7 mtp180 -146.58 165.78 28.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -171.304 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.6 tt -136.33 139.47 42.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.0 t -124.86 132.8 70.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 0.0 109.316 -176.751 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -130.28 148.2 52.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.99 178.437 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 42.3 p -89.72 -179.14 5.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.983 -173.46 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.4 m -70.01 -33.66 72.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.026 -177.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 24.0 p30 -102.23 16.88 24.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -179.794 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 18.7 m95 69.82 55.15 0.35 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 166.149 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.6 mt -99.96 123.17 43.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.267 157.163 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 9.6 mt -114.24 134.87 55.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -161.556 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 64.9 m-85 -142.49 141.64 32.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 110.959 174.347 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.8 ptmm? -103.03 159.82 15.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.285 178.424 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.6 t -153.18 136.35 15.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 110.405 173.472 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 23.8 p -96.62 -11.83 24.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.4 175.776 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -115.39 10.83 15.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.314 -157.298 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 53.4 t-80 59.86 72.1 0.54 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.568 1.167 . . . . 0.0 109.605 176.789 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 59.32 40.43 21.2 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 110.956 165.149 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.53 -58.66 1.85 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 162.446 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 14.9 p -131.16 168.75 16.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 110.418 176.156 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 71.1 m-85 -140.15 160.13 40.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 111.042 -172.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 52.5 m -138.01 131.81 31.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 110.387 172.725 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 8.4 tmm_? -71.89 136.07 46.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.169 . . . . 0.0 110.296 -179.024 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.793 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -115.93 -38.21 2.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 174.608 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.09 0 CA-C-O 116.941 -1.504 . . . . 0.0 110.325 162.284 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 41.0 mm . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 26.6 p-10 -159.11 41.36 0.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -170.22 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 76.6 p -123.18 165.63 16.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.374 170.699 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 77.2 m-85 -62.42 -48.54 79.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 111.001 -175.336 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 62.0 m-20 -73.79 -34.57 64.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.283 -178.394 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.37 -53.63 24.22 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.532 1.145 . . . . 0.0 110.99 -173.445 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 62.8 t -65.46 -39.17 84.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 0.792 . . . . 0.0 109.307 -177.843 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.19 -45.27 65.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 178.616 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -70.84 -39.14 73.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -177.407 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 22.1 t80 -64.97 -32.47 74.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 110.993 -173.757 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.73 -57.32 12.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.451 1.094 . . . . 0.0 109.281 176.203 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -58.94 -39.0 76.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -176.258 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 24.3 ttt-85 -68.79 -64.45 0.86 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 110.296 -171.172 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 82.6 m-85 -90.98 -7.78 51.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.972 -170.769 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 38.8 tttp 67.59 34.05 4.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.296 179.182 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 11.1 ptt180 -169.16 176.89 5.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 172.558 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.9 mt -68.35 164.97 38.58 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.324 168.583 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 164.8 32.71 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.406 1.74 . . . . 0.0 111.041 164.336 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -90.12 5.84 45.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -167.13 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 40.3 p-10 -81.24 -5.05 57.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 175.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 19.6 m-85 -111.69 123.47 50.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 111.024 171.86 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.738 HD12 ' HB3' ' A' ' 28' ' ' GLN . 35.1 pt -107.72 171.18 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.329 164.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -84.7 164.92 18.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.392 -173.891 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 80.4 mttt -57.51 -46.49 83.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 177.103 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 70.1 m -57.72 -30.33 65.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 110.017 -174.186 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.738 ' HB3' HD12 ' A' ' 24' ' ' ILE . 2.3 tt0 -72.0 -58.16 3.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.276 -178.656 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.12 -42.75 40.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 177.256 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.19 -39.2 89.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -173.086 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.57 -36.6 78.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 177.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 69.0 mt -74.9 -15.37 60.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 0.0 109.34 -178.284 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 115.16 9.2 13.63 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 166.26 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . 0.455 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 24.1 t90 -59.99 139.09 57.66 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 171.056 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 25.5 t -104.2 -32.62 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 109.336 -160.334 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . 0.455 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 66.24 33.67 7.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.438 1.086 . . . . 0.0 109.32 176.133 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 32.6 t -161.38 -57.62 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.99 177.119 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.72 -73.2 0.59 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.329 -178.19 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -71.0 151.18 48.68 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.444 1.09 . . . . 0.0 110.992 -173.817 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.5 p-10 -88.49 168.44 12.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 0.763 . . . . 0.0 109.3 176.829 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.1 tp -69.79 -57.29 5.28 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.277 -168.896 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.87 -24.82 62.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.275 -167.284 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 37.6 tt0 -58.12 -48.47 80.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.787 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 86.9 t -94.62 -43.15 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.323 -168.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -136.68 86.65 21.95 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.148 . . . . 0.0 109.312 -175.067 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 170.03 21.32 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.497 1.788 . . . . 0.0 110.991 -172.925 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 96.53 -7.67 66.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.474 1.109 . . . . 0.0 110.954 152.721 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.435 ' HG2' ' N ' ' A' ' 49' ' ' SER . 0.0 OUTLIER -155.83 164.85 38.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 0.745 . . . . 0.0 109.282 -166.2 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . 0.435 ' N ' ' HG2' ' A' ' 48' ' ' LYS . 66.4 m -118.09 174.34 6.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.013 -177.208 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 38.9 mm -78.0 148.58 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.247 171.377 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.81 168.01 35.55 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.534 1.146 . . . . 0.0 110.975 164.631 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.79 11.95 69.79 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 177.684 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -97.25 163.6 12.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.769 . . . . 0.0 109.287 176.154 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 93.1 t -80.36 145.29 9.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.161 . . . . 0.0 109.36 -169.877 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 71.9 t80 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.996 -177.208 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.359 1.121 0 O-C-N 124.509 1.794 . . . . 0.0 111.015 -176.3 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 41.7 ttm180 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 6.9 m -123.5 159.05 29.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.42 170.473 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 62.7 m95 -119.14 147.2 44.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 108.001 -174.591 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 84.7 mtt-85 -135.94 149.5 48.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 171.647 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.8 pt-20 -115.24 159.2 21.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.288 -174.314 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.14 150.96 27.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 176.701 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 50.8 m-20 -78.7 143.25 36.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -175.421 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.9 mm -122.77 130.25 74.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 170.321 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 175.812 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.02 114.99 5.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.309 174.325 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 63.6 mtm-85 -140.73 157.27 45.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.319 -172.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.1 tt -118.11 135.01 54.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 168.307 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 7.3 t -124.28 130.26 73.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.326 -174.038 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.3 p90 -130.28 147.14 51.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 111.0 -175.617 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 63.4 p -89.94 172.91 8.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.026 -175.756 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 14.7 m -57.07 -45.76 83.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 109.995 178.293 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 19.1 p-10 -95.34 20.54 9.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -175.731 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 23.3 m95 69.22 54.88 0.42 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 108.018 161.41 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.0 mt -104.0 122.35 45.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 109.282 160.765 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 19.0 mt -111.47 132.87 58.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -159.523 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 75.1 m-85 -140.04 153.14 46.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 110.951 174.211 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.0 pttm -117.66 158.91 23.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.339 178.527 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.8 t -150.35 144.43 25.49 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.101 . . . . 0.0 110.423 170.708 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 60.4 p -126.31 9.28 7.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.393 168.617 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -115.57 30.4 7.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 -170.287 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . 0.458 ' O ' ' C ' ' A' ' 102' ' ' TYR . 7.4 t-80 68.02 51.34 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.617 174.316 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.458 ' C ' ' O ' ' A' ' 101' ' ' HIS . 5.9 p90 29.84 57.63 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 111.006 -172.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -97.97 -44.7 6.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 167.729 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 28.0 p -135.46 169.62 17.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 110.351 169.514 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 66.1 m-85 -140.14 157.66 45.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 -171.406 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 86.3 m -133.32 134.21 43.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.358 176.17 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 56.0 ttt-85 -77.36 130.28 36.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.31 -176.726 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.818 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -103.64 -39.83 6.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.346 -176.756 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 10.0 ttm-85 . . . . . 0 C--O 1.25 1.099 0 CA-C-O 116.982 -1.485 . . . . 0.0 110.251 169.324 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 58.8 mt . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 46.1 p-10 -159.4 38.17 0.2 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 109.288 -179.355 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 30.1 p -110.7 171.77 7.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -172.188 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 68.0 m-85 -65.78 -49.66 67.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.945 -179.324 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 64.0 m-20 -71.93 -34.08 68.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 -176.628 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.21 -50.6 9.98 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.454 1.096 . . . . 0.0 110.997 -172.084 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 56.4 t -59.17 -41.47 83.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.562 0.801 . . . . 0.0 109.293 175.588 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.17 -36.23 70.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.335 -176.348 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.49 -48.11 70.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -178.495 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 -62.78 -34.3 76.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.975 -170.838 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -55.32 -55.23 33.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.285 177.717 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.4 mm -60.09 -43.4 92.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.138 . . . . 0.0 109.316 179.181 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttt85 -64.67 -63.87 1.01 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 -165.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 27.7 m-85 -98.79 -0.59 42.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.978 -171.326 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.1 tmtp? 73.54 29.04 1.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 109.352 175.528 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 22.2 ptt-85 -170.57 173.07 5.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 177.055 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.6 mt -61.95 164.98 8.91 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 175.773 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 167.14 27.71 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.512 1.796 . . . . 0.0 111.029 166.664 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 34.1 t70 -89.17 5.56 44.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -168.205 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 44.0 p-10 -79.29 -9.78 59.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.324 177.402 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.9 m-85 -112.67 125.48 54.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 177.591 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 29.5 pt -105.69 167.89 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 166.734 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.99 162.34 21.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 110.385 179.54 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 21.7 mtpp -53.33 -41.98 66.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 174.746 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.7 m -59.02 -38.04 78.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.163 . . . . 0.0 110.021 -174.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 37.5 mm-40 -73.57 -46.39 47.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 110.292 -174.345 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -53.37 -44.92 68.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.168 . . . . 0.0 109.268 174.351 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.6 -39.69 88.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.995 -173.059 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.79 -37.56 79.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.143 . . . . 0.0 109.33 178.327 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 43.9 mt -73.94 -20.34 60.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 -178.502 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.94 15.24 8.01 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.521 1.138 . . . . 0.0 110.993 167.501 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 22.3 t90 -59.78 143.86 49.92 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 166.295 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.5 t -127.11 142.45 43.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.294 170.068 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -86.43 54.92 3.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -178.321 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 38.1 m -165.54 -55.03 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 1.169 . . . . 0.0 110.012 -176.029 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 99.2 mttt -130.03 155.72 45.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.283 176.691 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 74.94 106.19 0.09 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.162 . . . . 0.0 111.031 -177.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.9 p-10 -64.81 165.1 11.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 0.773 . . . . 0.0 109.222 -179.557 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.0 tp -66.67 -57.56 6.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 -168.784 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.69 -26.92 47.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 -167.881 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 42.2 tt0 -56.27 -50.15 72.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.592 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 57.8 t -96.79 -35.58 5.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.263 -167.795 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -127.94 86.13 58.93 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 175.344 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 138.23 22.68 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.46 1.769 . . . . 0.0 110.987 -176.631 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.23 22.27 48.88 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 163.932 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.03 155.78 34.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 0.756 . . . . 0.0 109.326 172.559 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.0 m -116.11 -172.04 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.98 178.005 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 40.1 mm -84.13 147.55 5.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 172.917 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.76 165.6 34.25 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.514 1.133 . . . . 0.0 110.993 162.465 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.25 10.15 75.01 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 177.394 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -97.67 161.09 13.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.484 0.755 . . . . 0.0 109.281 177.899 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 23.1 t -80.54 148.11 5.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.313 -162.305 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . 0.507 ' CD1' HG11 ' A' ' 88' ' ' VAL . 31.7 t80 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 111.023 -160.661 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.9 mt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.206 0 O-C-N 124.447 1.762 . . . . 0.0 111.04 -175.248 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 53.3 ttp180 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.328 -0.249 . . . . 0.0 110.328 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.8 m -123.21 154.66 38.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.425 -179.502 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 48.5 m95 -112.91 146.85 38.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 108.018 -168.815 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 50.0 mtt85 -135.2 143.86 46.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 110.308 178.793 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -105.1 166.14 10.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -172.823 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.83 149.28 18.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 174.301 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 14.8 m-20 -76.58 143.41 40.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -172.933 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 12.4 mm -124.26 126.39 72.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 109.285 170.922 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.259 -177.292 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -75.22 113.67 12.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.246 168.668 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 46.3 mtp180 -130.59 155.12 47.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.301 -166.85 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.8 tt -122.34 132.3 54.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 162.821 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . 0.507 HG11 ' CD1' ' A' ' 55' ' ' PHE . 9.4 t -126.49 130.07 71.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 109.303 -174.279 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 44.7 p90 -130.43 148.34 52.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.974 -175.756 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 51.5 p -89.94 177.51 6.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.988 -171.89 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 67.6 m -59.81 -47.14 86.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 110.021 175.588 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -92.84 12.44 23.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.276 -176.696 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 47.8 m95 73.82 47.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 107.984 159.926 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.5 mt -90.02 123.48 33.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 158.014 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.5 mt -109.23 133.0 55.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -164.372 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.8 m-85 -139.46 152.67 47.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.993 174.278 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.07 163.8 17.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 0.0 109.279 178.508 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 5.1 t -155.61 146.91 22.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.395 174.135 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 26.1 p -119.08 3.51 11.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 110.375 172.603 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -115.04 5.95 15.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.328 -166.098 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 81.8 t60 58.67 85.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.592 176.409 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.5 t80 60.66 28.19 17.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 111.008 159.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.59 -64.09 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.28 168.429 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.5 p -134.29 166.89 21.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 110.392 -177.355 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 66.3 m-85 -140.32 162.6 34.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 110.975 -174.552 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 53.2 m -140.78 133.12 28.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.418 174.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 4.4 tpp85 -73.56 127.21 32.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.332 178.181 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.514 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -111.97 -23.65 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.319 175.36 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . 0.514 ' N ' HD13 ' A' ' 108' ' ' ILE . 24.2 ptt-85 . . . . . 0 C--O 1.25 1.098 0 CA-C-O 117.015 -1.469 . . . . 0.0 110.313 179.821 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.7 mm . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 34.3 p-10 -159.35 37.88 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -174.211 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 40.5 p -114.6 171.78 7.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.38 -179.495 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.453 ' CD1' HG21 ' A' ' 75' ' ' ILE . 83.3 m-85 -64.79 -54.54 29.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.962 -175.923 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -78.18 -23.58 47.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 -174.844 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -72.85 -54.38 7.29 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.484 1.115 . . . . 0.0 111.01 -178.359 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 50.8 t -61.95 -37.76 79.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.431 0.724 . . . . 0.0 109.281 179.902 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.77 -40.32 69.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.27 -41.71 66.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 -174.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -59.35 -39.78 84.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.997 -179.177 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mt -56.06 -57.53 11.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 176.47 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.8 mm -54.8 -45.29 74.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -176.342 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 24.9 ttt180 -72.02 -64.95 0.84 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 110.272 -168.567 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 51.8 m-85 -89.64 -10.56 45.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.997 -168.34 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 67.9 tttt 70.0 34.68 2.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.298 178.043 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.3 ptm180 -166.48 170.33 12.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 110.315 172.158 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.7 mt -65.02 166.4 12.72 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.15 . . . . 0.0 109.276 170.554 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 166.68 28.7 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.517 1.798 . . . . 0.0 110.976 163.276 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.2 t70 -88.63 3.66 49.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -167.699 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 40.6 p-10 -81.22 -6.48 58.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 -179.486 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.8 m-85 -111.34 118.1 34.92 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.989 176.543 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.606 HD12 ' HB3' ' A' ' 28' ' ' GLN . 41.0 pt -103.04 172.41 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 168.898 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -88.74 168.33 12.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 110.431 -176.307 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 41.2 mmtt -55.08 -55.69 28.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 176.878 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 32.8 m -59.4 -20.7 56.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.989 -172.01 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.606 ' HB3' HD12 ' A' ' 24' ' ' ILE . 0.2 OUTLIER -73.01 -66.66 0.65 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 173.767 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -43.94 -45.61 7.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.278 -179.409 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.23 -42.87 96.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.053 -174.291 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.12 -38.39 82.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -173.715 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 73.6 mt -64.15 -65.26 0.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.242 179.59 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 166.03 44.21 0.02 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 160.214 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 21.1 t90 -85.74 131.92 34.23 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.991 -1.115 . . . . 0.0 107.991 179.398 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 21.9 t -104.84 -18.09 7.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.316 -163.832 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.59 32.37 18.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 -174.61 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 11.7 t -168.76 -66.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 0.0 110.018 174.779 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.1 tptm -87.7 109.68 19.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 178.692 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 90.54 132.92 5.28 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.47 1.106 . . . . 0.0 111.014 178.831 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -77.91 170.39 16.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 0.74 . . . . 0.0 109.275 -177.651 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.0 tp -66.5 -58.97 4.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 -171.612 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.49 -29.45 16.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -170.079 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 41.7 tt0 -49.43 -58.99 4.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.26 -179.533 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 3.0 p -98.97 -23.91 4.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -166.542 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.12 86.11 52.36 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 173.369 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 152.56 41.01 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.515 1.797 . . . . 0.0 111.02 -174.394 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 75.05 5.78 77.07 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.523 1.14 . . . . 0.0 110.961 173.706 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 10.8 mptt -129.62 136.47 49.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 0.758 . . . . 0.0 109.29 -162.353 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -111.61 -173.82 2.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.967 161.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 29.2 mm -89.93 153.54 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.268 170.603 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 176.4 173.32 41.92 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.474 1.109 . . . . 0.0 110.94 162.622 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 83.12 13.1 77.99 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 177.638 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 44.2 m-20 -87.16 148.31 25.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 0.75 . . . . 0.0 109.32 173.436 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 24.0 t -80.76 134.74 26.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.265 179.748 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.976 -178.18 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 8.1 mt . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.14 0 O-C-N 124.525 1.803 . . . . 0.0 110.971 -178.769 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.6 ttp180 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.0 m -125.61 160.44 29.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.428 -177.738 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 63.3 m95 -120.59 142.37 49.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 108.025 -178.374 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 18.3 mtt-85 -137.14 147.69 46.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 -174.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 1.7 pt-20 -113.41 165.17 12.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 110.331 -168.044 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -162.5 151.0 14.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 174.701 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 49.0 m-20 -77.97 143.67 37.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -174.787 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.453 HG21 ' CD1' ' A' ' 6' ' ' PHE . 38.2 mm -121.66 132.16 71.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 174.491 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 89.2 m-20 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 172.578 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -62.4 124.48 21.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 165.227 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 2.5 mtt-85 -150.13 163.46 38.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 110.314 -162.294 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.5 tt -137.39 139.52 40.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 173.688 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.6 t -126.19 128.96 72.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -176.637 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -130.2 150.08 51.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -176.557 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -95.04 171.92 8.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.055 -177.361 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 44.8 m -59.35 -43.39 92.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.993 -175.373 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 41.6 p30 -97.18 17.17 17.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.331 -176.112 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.5 m95 72.28 53.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 161.692 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.7 mp -96.38 124.26 40.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 152.227 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 10.4 mt -121.2 134.69 63.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -160.501 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.3 m-85 -141.65 140.97 33.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 111.054 179.603 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -104.89 158.45 16.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.283 -177.221 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -152.98 137.18 16.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 110.407 176.593 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 20.8 p -104.2 -9.27 18.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.399 174.617 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 4.5 p30 -115.4 22.28 13.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.368 -164.605 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . 0.438 ' O ' ' C ' ' A' ' 102' ' ' TYR . 0.4 OUTLIER 73.79 63.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.589 166.055 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.438 ' C ' ' O ' ' A' ' 101' ' ' HIS . 3.9 p90 23.73 70.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 110.965 -162.476 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.36 -51.79 3.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 158.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 27.8 p -135.76 170.79 15.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.382 173.443 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -140.21 152.4 45.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -165.387 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 80.7 m -137.39 133.36 34.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.396 167.656 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 29.7 ttp180 -66.98 136.03 54.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -179.807 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.829 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -97.25 -42.63 11.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.292 -178.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . 0.401 ' N ' HD12 ' A' ' 108' ' ' ILE . 4.4 ttm-85 . . . . . 0 C--O 1.25 1.126 0 CA-C-O 117.0 -1.476 . . . . 0.0 110.277 177.747 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 66.1 mt . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 48.4 p-10 -159.32 41.26 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -176.311 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 42.5 p -117.98 171.64 7.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 -177.205 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 79.2 m-85 -61.85 -52.27 64.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 -175.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 27.3 m-20 -76.25 -26.04 55.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.341 -172.789 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -77.29 -50.86 6.43 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 -176.022 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 54.0 t -59.64 -39.44 79.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.488 0.757 . . . . 0.0 109.297 175.567 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.98 -36.67 75.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.333 -177.809 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.52 -43.66 80.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 -175.095 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 -62.12 -39.16 91.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 111.02 -177.77 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -55.42 -55.88 26.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 176.684 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 28.4 mm -54.95 -45.88 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 -178.87 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.2 ttt85 -66.64 -67.1 0.48 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -168.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 35.6 m-85 -95.92 -4.79 42.83 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.133 . . . . 0.0 110.961 -167.084 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 62.7 tttt 73.88 30.82 1.28 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 175.334 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 22.2 ptt-85 -167.45 171.71 10.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.304 176.202 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.3 mt -67.88 165.49 31.31 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 176.839 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 164.9 32.47 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.515 1.797 . . . . 0.0 111.007 167.667 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.3 t70 -90.3 3.34 53.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 -167.05 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 38.3 p-10 -80.83 -16.06 54.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.448 1.093 . . . . 0.0 109.319 178.279 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 13.5 m-30 -101.57 115.04 29.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 110.977 177.513 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 11.5 pt -92.42 176.87 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 109.291 173.005 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 p -93.73 172.5 8.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.138 . . . . 0.0 110.403 179.252 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 22.2 mmtm -55.05 -50.15 69.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 174.679 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.3 m -57.85 -34.58 69.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 -170.279 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 15.5 mm100 -69.86 -48.45 58.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 -177.387 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.61 -46.48 84.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 179.036 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.29 -40.88 98.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 110.039 -174.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.32 -37.47 87.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.277 -179.069 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.8 mt -71.51 -20.07 62.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.095 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.76 11.52 11.25 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 168.301 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.9 t90 -59.84 142.97 52.45 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 172.768 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 22.0 t -130.21 137.37 56.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 171.496 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -86.76 57.17 4.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -176.059 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -179.0 -50.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.115 . . . . 0.0 109.939 -173.609 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -84.48 -57.11 3.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 -170.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -127.78 140.81 12.09 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.475 1.11 . . . . 0.0 111.0 -169.21 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -70.35 166.69 19.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 0.781 . . . . 0.0 109.307 -179.861 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.0 tp -68.89 -58.76 3.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 -165.926 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -54.06 -28.56 39.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -167.205 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -58.51 -49.45 77.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 110.292 -176.487 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 72.0 t -94.28 -34.95 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 -170.309 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.03 86.07 55.61 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.113 . . . . 0.0 109.314 178.688 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 156.95 43.01 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.511 1.795 . . . . 0.0 111.013 -174.907 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 77.82 0.31 74.35 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.526 1.141 . . . . 0.0 111.025 174.163 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.5 mptt -128.55 135.77 49.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 0.766 . . . . 0.0 109.301 -159.745 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 3.6 m -114.74 -179.84 3.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 110.008 164.907 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 33.2 mm -91.07 151.58 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 172.102 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -176.13 166.55 37.73 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.479 1.112 . . . . 0.0 110.932 160.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 92.8 9.59 60.96 Favored Glycine 0 CA--C 1.53 1.027 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 -177.856 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 58.5 m-20 -84.64 157.67 21.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 0.752 . . . . 0.0 109.275 177.091 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.2 t -80.64 143.61 12.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -175.054 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . 0.497 ' CD1' HG11 ' A' ' 88' ' ' VAL . 65.0 t80 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.094 . . . . 0.0 111.002 -173.544 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.5 mt . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.186 0 O-C-N 124.491 1.785 . . . . 0.0 110.982 -176.192 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.9 ttm180 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.2 m -100.38 158.74 15.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.377 -171.225 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 68.1 m95 -128.23 146.08 50.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 108.008 175.78 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 25.3 mtt180 -137.07 151.1 48.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.305 174.082 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.3 pt-20 -112.91 168.86 9.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -176.557 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.61 153.25 22.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 174.873 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 37.7 m-20 -75.49 144.05 42.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.268 -173.807 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.427 HG22 ' ND2' ' A' ' 76' ' ' ASN . 44.7 mm -120.59 126.4 75.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.36 174.07 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . 0.427 ' ND2' HG22 ' A' ' 75' ' ' ILE . 41.6 m-20 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -174.363 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -76.17 116.08 16.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -172.087 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 94.1 mtt180 -146.78 150.23 34.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 110.342 -171.544 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.6 tp -111.67 133.17 54.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 0.0 109.327 172.292 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . 0.497 HG11 ' CD1' ' A' ' 55' ' ' PHE . 3.5 t -124.1 124.43 68.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -174.23 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 46.3 p90 -130.31 148.53 52.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 111.02 -173.831 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -90.2 179.65 5.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 -173.807 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 4.7 m -64.21 -46.0 85.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.035 -178.575 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 16.6 p-10 -93.8 15.28 16.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 109.291 -178.475 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 27.5 m95 73.38 50.87 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 108.03 160.251 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -97.13 122.68 40.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 109.313 158.315 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 53.3 mt -116.3 134.3 60.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.302 -157.039 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 68.9 m-85 -137.98 150.12 46.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 178.375 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -112.62 154.58 25.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -178.761 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 t -150.88 130.4 13.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 110.421 173.237 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 12.3 p -95.08 -15.29 23.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 110.395 174.342 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -115.28 8.61 15.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 -159.716 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 66.2 t60 62.75 93.97 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.573 172.43 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 24.3 m-85 59.47 21.91 10.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.976 160.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.54 -60.74 1.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.315 177.864 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 24.9 p -135.77 166.87 22.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 110.413 176.029 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 57.3 m-85 -140.28 156.71 46.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.997 -176.18 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 57.9 m -140.92 132.87 27.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 110.397 170.787 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 31.5 ttp180 -72.07 138.68 48.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.264 -177.003 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.804 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -108.37 -37.75 3.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 176.938 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 53.9 ttt85 . . . . . 0 C--O 1.251 1.135 0 CA-C-O 117.01 -1.471 . . . . 0.0 110.319 161.977 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 73.3 mt . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -159.23 39.44 0.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.326 -167.877 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 75.5 p -123.48 163.05 21.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 110.364 175.941 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -61.57 -48.26 81.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 111.018 -175.2 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -72.51 -37.05 68.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.279 -178.884 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.28 -51.7 36.35 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.492 1.12 . . . . 0.0 110.998 -171.779 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 71.4 t -66.15 -41.16 88.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 0.756 . . . . 0.0 109.293 -178.653 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.35 -44.24 65.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.314 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.9 -42.33 81.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 -178.398 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 34.1 t80 -67.53 -30.87 70.64 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 111.012 -170.26 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -56.37 -58.95 5.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 176.043 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -64.06 -36.39 76.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -172.617 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.0 ttm-85 -70.1 -64.7 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 110.28 -173.079 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 92.2 m-85 -92.35 -3.39 55.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 111.016 -170.519 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 20.4 mtmm 64.26 37.85 8.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 175.081 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.9 ptt-85 -168.81 175.94 5.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.313 170.122 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 56.2 mt -69.42 164.72 46.93 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.296 165.504 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 164.29 33.6 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.467 1.772 . . . . 0.0 110.968 164.668 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 35.7 t70 -90.31 3.75 52.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -166.851 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 35.9 p-10 -79.51 -8.14 58.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.276 179.334 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.3 m-30 -104.11 116.72 32.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.957 175.197 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.565 HD12 ' HB3' ' A' ' 28' ' ' GLN . 12.5 pt -90.06 169.54 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.256 168.587 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -85.17 164.89 17.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 110.393 178.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 59.6 mttm -52.96 -52.82 56.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 173.147 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.0 m -55.96 -30.49 61.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 110.033 -170.369 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.565 ' HB3' HD12 ' A' ' 24' ' ' ILE . 1.5 tt0 -68.79 -59.88 2.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.489 1.118 . . . . 0.0 110.302 178.678 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.94 -42.47 62.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -178.777 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -68.85 -38.97 80.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 109.989 -171.282 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.48 -37.48 75.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 178.659 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 40.0 mt -75.08 -18.21 60.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -177.126 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.48 28.31 3.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.437 1.086 . . . . 0.0 110.984 170.481 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . 0.408 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 24.1 t90 -81.79 132.35 35.28 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 171.826 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 14.6 t -104.91 -20.6 5.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -163.371 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . 0.408 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 61.44 40.36 14.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.321 -175.732 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 30.5 t -165.32 -55.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 110.011 178.005 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.1 ptpt -130.79 150.45 51.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 176.046 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 71.65 102.2 0.06 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 110.951 -168.326 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -66.01 166.78 10.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 0.759 . . . . 0.0 109.302 -172.138 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.9 tp -64.86 -59.32 4.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -170.11 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.87 -30.63 24.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.275 -169.754 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -61.71 -45.4 94.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.324 -177.385 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 77.3 t -85.16 -45.51 17.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -173.513 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.54 86.45 49.42 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -177.506 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 135.82 19.64 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.507 1.793 . . . . 0.0 111.004 -175.686 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 91.38 16.16 53.69 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.528 1.143 . . . . 0.0 110.989 163.427 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.71 148.72 27.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.315 173.899 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -106.25 -173.42 2.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.964 -176.572 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.1 mm -88.19 147.09 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 165.274 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 179.87 170.1 41.04 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.502 1.127 . . . . 0.0 111.029 164.652 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.44 8.13 78.1 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 176.009 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -100.12 157.28 16.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 0.758 . . . . 0.0 109.308 -177.619 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.3 t -80.32 143.89 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 -174.263 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 178.519 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.6 mt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.166 0 O-C-N 124.487 1.782 . . . . 0.0 111.011 -177.446 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 39.3 ttp180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 4.8 m -109.52 162.28 14.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.381 -179.064 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 73.6 m95 -122.67 140.58 52.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 108.0 174.287 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 97.8 mtt180 -132.95 149.65 52.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.242 177.228 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -117.06 161.6 19.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -173.542 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.01 151.12 23.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 176.052 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 16.0 m-20 -73.26 150.31 42.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 -177.552 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.494 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 15.1 mm -120.03 155.44 22.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.268 168.197 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . 0.494 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 65.1 m-80 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.308 -178.679 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -82.59 106.72 14.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.131 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 32.1 mtp85 -138.48 161.93 35.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.325 -173.522 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.2 tt -126.73 134.79 50.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.323 170.773 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 9.1 t -127.04 126.61 68.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 -176.502 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 53.4 p90 -130.25 144.91 51.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 111.01 -173.439 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 86.6 p -91.98 171.47 9.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.985 -173.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 13.8 m -58.09 -47.13 84.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.99 -179.224 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 56.5 p30 -94.54 20.59 8.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.278 -173.858 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 40.2 m95 72.23 56.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 107.987 160.306 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.6 mp -104.93 126.93 52.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.328 157.315 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 17.4 mt -110.79 135.58 49.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 -166.247 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.8 m-85 -142.32 149.91 40.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 173.614 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.61 162.15 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.301 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.6 t -154.81 143.35 20.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.414 176.089 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 30.1 p -113.46 0.14 14.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.429 169.903 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -115.44 30.09 7.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -163.359 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . 0.441 ' O ' ' C ' ' A' ' 102' ' ' TYR . 35.3 t60 68.41 52.14 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.622 170.209 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.441 ' C ' ' O ' ' A' ' 101' ' ' HIS . 6.5 p90 29.12 58.89 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 111.013 -172.549 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -99.94 -49.81 4.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 165.725 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.4 p -126.41 170.86 11.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.42 167.498 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -140.19 161.09 38.47 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.457 1.098 . . . . 0.0 111.019 -172.823 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 66.8 m -139.83 134.86 32.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.36 174.264 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 22.8 ttp180 -78.25 135.19 37.51 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 110.33 -174.1 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.821 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -105.57 -39.5 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 179.606 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 44.7 ttt85 . . . . . 0 C--O 1.251 1.156 0 CA-C-O 116.982 -1.485 . . . . 0.0 110.297 168.347 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 88.4 mt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 26.7 p-10 -159.18 37.38 0.21 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.351 -172.262 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 73.4 p -120.85 165.98 14.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 110.386 176.198 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 56.4 m-85 -61.2 -47.21 87.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 111.012 -177.355 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -74.2 -38.77 63.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -177.489 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -68.4 -47.53 57.09 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -171.726 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 78.9 t -67.24 -40.69 85.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 0.769 . . . . 0.0 109.314 -179.836 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.05 -42.06 76.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.246 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.02 -43.24 96.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -179.492 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 24.0 t80 -69.15 -34.19 74.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.995 -171.561 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.4 mt -57.76 -58.37 8.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 172.687 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.4 mm -54.29 -41.11 50.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -175.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 ttm180 -71.63 -65.19 0.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.342 -171.073 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 85.5 m-85 -94.86 -5.39 45.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.022 -167.372 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 59.71 44.5 14.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 -179.202 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.1 ptp180 -165.2 173.66 11.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 110.296 168.387 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 51.0 mt -69.8 162.38 68.35 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 168.191 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 166.17 29.79 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.499 1.789 . . . . 0.0 111.024 166.2 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -90.35 3.72 52.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -167.695 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 23.2 p-10 -80.68 -7.72 59.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.377 -178.723 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.0 m-85 -104.0 127.64 51.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 111.036 177.207 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.4 pt -101.2 164.77 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.24 169.512 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -86.0 164.35 17.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.426 179.494 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 5.6 mtpm? -54.88 -47.91 73.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 109.25 176.101 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.1 m -59.15 -32.64 70.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 110.049 -174.224 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -68.9 -59.4 3.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.293 179.061 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.96 -42.42 48.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.867 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -65.58 -40.06 92.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 110.041 -173.526 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.63 -36.52 78.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 178.723 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 67.7 mt -74.69 -18.03 60.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -178.398 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.82 10.73 12.07 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.555 1.159 . . . . 0.0 110.986 168.053 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -60.62 142.98 54.96 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.999 -1.112 . . . . 0.0 107.999 173.694 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 31.2 t -128.69 141.14 47.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 170.781 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -87.44 52.55 2.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -172.28 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.1 m -179.21 -57.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.983 -173.789 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.0 tpmt? -79.75 -54.28 6.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.339 -167.176 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -120.18 136.47 11.61 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.128 . . . . 0.0 111.017 -174.85 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -70.89 165.64 22.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 0.747 . . . . 0.0 109.333 179.043 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 17.7 tp -69.52 -59.87 2.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -164.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.1 -26.82 40.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 -166.444 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.4 tm-20 -59.18 -47.42 85.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 -178.078 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 93.1 t -92.72 -43.73 13.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.294 -171.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.2 86.6 53.59 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.282 -176.59 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.9 155.56 43.41 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.498 1.789 . . . . 0.0 111.021 -177.264 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 94.37 -5.25 70.81 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.522 1.139 . . . . 0.0 110.994 160.873 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 6.2 mptt -137.22 167.26 21.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 0.767 . . . . 0.0 109.291 -174.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -119.56 -173.37 2.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 110.014 168.489 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 39.4 mm -87.14 144.16 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 166.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -175.37 165.03 35.73 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.468 1.105 . . . . 0.0 110.988 167.175 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.61 13.31 67.74 Favored Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 -175.104 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 46.8 m-20 -81.1 148.49 29.61 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 0.771 . . . . 0.0 109.3 170.716 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 96.4 t -80.56 140.42 16.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 109.32 178.838 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 77.2 t80 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 110.983 -169.698 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 3.9 mt . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.178 0 O-C-N 124.503 1.791 . . . . 0.0 111.015 -176.448 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 19.9 tpp180 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.338 -0.245 . . . . 0.0 110.338 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.1 m -94.99 156.09 16.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.369 178.801 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 77.8 m95 -134.63 143.08 47.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.127 . . . . 0.0 108.04 -172.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 77.9 mtp180 -139.17 151.8 46.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.34 172.638 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -123.92 163.18 21.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 110.325 -170.513 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.24 156.93 33.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.556 1.16 . . . . 0.0 109.281 176.314 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 57.8 m-20 -79.46 149.97 31.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -175.753 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.402 ' O ' ' O ' ' A' ' 76' ' ' ASN . 13.0 mm -121.62 128.28 75.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 171.326 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . 0.402 ' O ' ' O ' ' A' ' 75' ' ' ILE . 2.0 m-80 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.334 179.388 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -114.65 105.91 13.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 -169.912 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.6 mtt180 -140.7 150.89 44.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 -162.474 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 7.5 tp -104.98 139.21 40.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 170.57 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 21.7 t -129.51 121.51 53.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 179.53 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.9 p90 -130.2 150.93 51.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 111.013 -171.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 54.6 p -91.92 176.7 6.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 -173.776 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.1 m -55.49 -48.2 74.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.046 178.708 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 17.4 p-10 -97.05 20.01 11.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 -173.161 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.6 m95 68.59 52.08 0.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 166.022 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -96.13 121.38 37.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 157.529 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.4 mt -115.27 134.42 58.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -154.349 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 69.3 m-85 -139.45 151.38 46.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 111.003 175.408 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 57.7 pttt -115.97 157.68 24.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 176.092 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 6.0 t -151.54 134.79 15.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 0.0 110.362 171.565 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 24.9 p -99.68 -9.25 23.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 110.363 174.416 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -108.4 -2.74 18.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 109.332 -168.783 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 66.6 t-80 58.53 84.77 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.604 -178.928 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 29.9 t80 60.12 40.44 18.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.939 162.78 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.53 -57.21 2.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 151.654 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 35.1 p -137.86 171.49 14.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.394 178.132 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.5 m-85 -140.18 169.11 18.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.992 -178.651 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 44.2 m -137.16 132.41 33.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 110.409 169.035 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 48.0 ttp180 -85.2 119.97 26.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 110.286 -176.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.549 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -111.81 -23.28 4.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 -173.342 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . 0.549 ' N ' HD13 ' A' ' 108' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.108 0 CA-C-O 116.984 -1.484 . . . . 0.0 110.281 -177.833 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 67.5 mt . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.2 p30 -159.25 36.84 0.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -168.56 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.0 p -121.05 166.47 13.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.39 176.179 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 57.3 m-85 -63.02 -48.63 77.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 111.039 -177.435 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -71.22 -39.31 71.8 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.421 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.91 -50.79 44.6 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.509 1.131 . . . . 0.0 111.002 -170.789 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 68.0 t -66.88 -40.01 84.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.497 0.763 . . . . 0.0 109.311 -177.412 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.32 -43.43 78.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.29 178.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.34 -40.49 89.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.303 -177.41 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -68.51 -35.58 77.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 111.0 -174.337 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.5 mt -57.22 -58.9 6.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.451 1.094 . . . . 0.0 109.304 171.88 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.9 mm -54.1 -40.49 46.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 -174.076 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 27.9 ttt180 -72.58 -67.37 0.56 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 -173.046 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 77.5 m-85 -91.84 -7.16 50.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.997 -166.572 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 53.1 mtmt 59.98 46.15 11.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.148 . . . . 0.0 109.292 -178.902 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.6 ptt180 -164.04 175.09 10.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 110.307 167.162 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 59.0 mt -74.59 164.03 64.15 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.32 167.174 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 166.16 29.81 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.567 1.825 . . . . 0.0 111.029 165.544 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -90.19 5.29 47.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 -167.441 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -83.23 -1.84 54.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 178.14 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.0 m-85 -112.96 126.31 55.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 172.922 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 28.4 pt -105.02 164.51 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 168.165 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.66 163.51 21.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.394 -178.164 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -50.96 -46.36 61.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 109.34 174.868 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 38.6 m -58.16 -38.74 77.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.967 -171.929 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 70.1 mm-40 -69.49 -47.24 64.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -176.249 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -60.6 -42.19 96.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.28 -39.13 78.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.945 -172.196 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.34 -38.81 74.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 0.0 109.323 176.714 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 44.1 mt -75.09 -18.05 60.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -177.308 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.82 13.89 9.04 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.517 1.136 . . . . 0.0 110.982 167.218 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.5 t90 -64.42 143.87 57.59 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 172.429 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 17.4 t -130.58 143.16 41.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.292 168.189 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -83.89 60.33 5.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.068 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 179.68 -48.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.982 -174.751 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.1 tppp? -128.27 133.77 48.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 -177.611 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 75.74 99.48 0.13 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.461 1.101 . . . . 0.0 111.017 -177.253 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.1 p-10 -61.62 164.63 5.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 0.0 109.311 -177.768 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.4 tp -64.98 -60.09 3.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.276 -166.761 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -52.19 -29.54 22.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -167.851 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 tm-20 -60.62 -46.93 88.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.267 -177.017 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 85.8 t -89.94 -42.35 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -171.919 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -134.79 86.86 32.16 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -175.301 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 149.69 37.04 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.476 1.777 . . . . 0.0 110.992 -174.287 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 99.96 -5.43 57.94 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.475 1.11 . . . . 0.0 111.034 160.055 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 6.0 mptt -136.88 160.33 39.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 0.746 . . . . 0.0 109.32 -176.283 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.1 m -113.52 -174.96 2.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.98 167.187 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 43.3 mm -86.17 141.38 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 173.311 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -177.77 168.31 39.71 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 0.0 110.976 168.566 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.89 12.06 69.26 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 177.926 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -99.97 167.85 10.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 0.757 . . . . 0.0 109.313 179.219 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.0 t -80.51 143.99 11.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -171.113 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . 0.417 ' CE2' HD12 ' A' ' 62' ' ' LEU . 65.2 t80 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.967 -176.667 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . 0.417 HD12 ' CE2' ' A' ' 55' ' ' PHE . 1.5 mt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.359 1.123 0 O-C-N 124.494 1.786 . . . . 0.0 110.955 -175.251 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 37.4 ttm180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -145.92 145.38 30.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 110.355 161.07 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.2 m95 -128.06 143.36 51.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 108.05 -174.421 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 76.0 mtt85 -136.98 141.26 42.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 -175.784 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -108.45 161.11 15.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -170.347 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -160.25 151.99 19.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 175.056 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 94.0 m-20 -78.28 150.03 33.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -179.552 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.433 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 13.5 mm -118.52 137.37 52.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 168.106 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . 0.433 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 1.3 m-80 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 175.027 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -71.95 106.04 4.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 109.333 -175.899 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 38.1 mtp180 -138.14 160.04 40.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.318 -170.838 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.6 tt -125.53 135.76 52.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 169.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 4.8 t -126.11 127.21 70.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.091 . . . . 0.0 109.263 -178.321 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -130.08 143.25 50.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 111.006 -173.485 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 21.5 p -91.67 174.14 7.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 110.016 -175.834 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 28.5 m -70.06 -34.27 72.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 110.01 -178.006 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -93.78 12.65 24.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 38.9 m95 70.78 51.51 0.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 107.998 166.07 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 11.6 mt -95.9 124.39 39.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 156.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 17.9 mt -115.44 132.16 65.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.258 -166.122 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 73.9 m-85 -141.39 151.36 43.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 111.003 173.151 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.13 162.13 19.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.243 176.697 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.5 t -156.01 131.0 9.23 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.393 178.806 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 11.4 p -98.85 -4.88 32.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.336 171.753 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -115.3 30.61 7.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -161.34 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . 0.444 ' O ' ' C ' ' A' ' 102' ' ' TYR . 9.3 t-80 69.16 51.91 0.51 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.451 1.094 . . . . 0.0 109.608 167.451 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.444 ' C ' ' O ' ' A' ' 101' ' ' HIS . 5.2 p90 29.5 59.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.965 -172.43 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.18 -53.21 3.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.143 . . . . 0.0 109.278 162.643 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.0 p -124.07 170.7 10.42 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 110.386 169.555 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.5 m-85 -140.19 163.72 31.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.969 -171.346 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 44.4 m -138.73 134.55 33.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 110.425 171.816 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 23.0 ttm105 -77.49 129.62 35.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.279 -177.571 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.783 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.3 OUTLIER -105.04 -39.02 4.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -175.624 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . 0.54 ' C ' ' O ' ' A' ' 108' ' ' ILE . 18.4 ptt180 . . . . . 0 C--O 1.25 1.081 0 CA-C-O 117.013 -1.47 . . . . 0.0 110.295 166.109 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 11.4 mm . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 39.9 p-10 -159.08 38.55 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 -163.536 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.4 p -130.46 159.64 36.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.441 174.548 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 72.1 m-85 -62.13 -49.0 77.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.993 -170.837 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -74.91 -29.9 61.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.812 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.55 -54.84 23.72 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.507 1.13 . . . . 0.0 110.996 -174.857 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.0 t -61.01 -43.09 95.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.501 0.766 . . . . 0.0 109.284 176.893 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.96 -33.1 66.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.145 . . . . 0.0 109.287 -176.332 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -74.68 -39.43 62.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -174.601 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.4 m-85 -69.23 -31.82 70.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 111.019 -175.603 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -53.45 -54.95 29.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 170.156 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.8 mm -58.7 -44.21 89.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.325 -178.632 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.5 ttm-85 -76.87 -63.05 1.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 110.311 -161.875 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -90.58 -1.36 57.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.989 -173.251 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 70.0 mmtt 65.71 34.88 7.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 109.246 179.444 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 13.1 ptt-85 -171.2 170.95 5.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.1 . . . . 0.0 110.265 170.1 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 63.7 mt -56.33 165.72 1.43 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.311 166.154 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 164.44 33.34 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.539 1.81 . . . . 0.0 110.964 166.216 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.4 t70 -90.42 2.69 55.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -166.923 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 34.9 p-10 -80.75 -8.21 59.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 -179.455 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 19.1 m-85 -104.92 125.22 50.7 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 111.001 173.458 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.2 pt -103.01 173.62 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.323 168.348 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 p -88.2 166.99 13.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 110.41 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 57.1 mttm -56.62 -42.51 78.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.335 176.812 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.1 m -59.49 -36.98 77.09 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 110.026 -174.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 16.1 mm100 -75.06 -45.24 42.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.103 . . . . 0.0 110.276 -174.115 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -52.53 -45.53 66.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.331 172.938 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.73 -39.93 94.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.019 -174.461 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.5 -37.38 83.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.122 . . . . 0.0 109.308 178.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 45.2 mt -73.08 -18.9 61.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 -178.844 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.91 12.76 9.83 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.563 1.165 . . . . 0.0 111.006 167.061 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 23.4 t90 -59.89 143.56 51.1 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.017 -1.105 . . . . 0.0 108.017 168.359 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 25.4 t -126.75 140.41 49.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 170.751 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -84.95 59.27 5.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -178.075 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 30.2 t -171.75 -53.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 0.0 110.047 -177.046 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.4 mttp -129.36 150.01 50.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.358 179.334 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 75.01 111.17 0.09 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 -177.367 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.2 p-10 -69.48 165.83 20.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 0.751 . . . . 0.0 109.281 -177.44 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.4 tp -68.67 -59.02 3.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 0.0 109.316 -167.114 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.37 -29.04 32.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.106 . . . . 0.0 109.25 -168.604 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 16.6 tp10 -57.7 -50.03 74.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.322 -177.805 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 60.9 t -94.65 -31.58 4.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.257 -167.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.3 86.25 57.05 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 174.285 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 148.54 35.54 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.521 1.8 . . . . 0.0 110.999 -175.733 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.4 -0.52 63.9 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 111.006 178.061 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.4 mptt -126.97 120.91 30.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 0.739 . . . . 0.0 109.299 -162.714 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -100.86 -176.66 3.24 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.015 172.544 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 31.5 mm -86.52 150.39 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.31 166.296 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.89 160.47 25.58 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 165.028 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 84.11 8.86 83.24 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 176.137 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -96.05 152.86 18.14 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 0.786 . . . . 0.0 109.333 178.862 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 47.2 t -80.35 137.71 21.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 109.27 -171.262 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.51 1.131 . . . . 0.0 111.014 -179.066 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.5 mt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.195 0 O-C-N 124.491 1.785 . . . . 0.0 110.988 -178.432 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.7 ttm180 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 19.5 m -106.19 159.35 16.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.415 -179.741 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 52.9 m95 -126.77 136.98 53.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 107.964 -169.399 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 31.3 mtt180 -121.86 147.65 45.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 110.305 171.036 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -106.55 162.33 13.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -178.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.27 147.54 20.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.295 174.847 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 27.2 m-20 -78.01 142.77 38.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -168.15 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 20.9 mm -121.69 141.45 42.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 173.363 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.257 176.326 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -78.78 112.46 15.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 -172.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.3 mtt180 -141.61 158.93 43.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 110.327 -170.395 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.1 tt -123.53 133.26 54.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 173.227 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.1 t -119.93 133.76 65.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 -174.382 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.8 p90 -130.05 142.81 50.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.993 179.374 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 88.3 p -89.56 174.9 7.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.975 -169.78 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 15.5 m -59.23 -51.93 67.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.02 176.784 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 29.6 p30 -91.34 13.37 17.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 -176.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . 0.676 ' CZ2' HD11 ' A' ' 95' ' ' ILE . 69.3 t-105 71.95 72.31 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 107.994 156.423 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.4 mt -119.4 143.74 47.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.335 151.172 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . 0.676 HD11 ' CZ2' ' A' ' 93' ' ' TRP . 2.4 mt -108.7 135.15 48.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 -167.464 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -139.52 158.65 43.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 111.047 168.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.07 163.01 18.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 176.861 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 10.0 t -155.54 136.3 13.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.403 171.197 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 21.6 p -108.93 -3.65 17.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.364 176.738 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -115.2 9.3 15.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 -165.326 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 75.1 t60 56.82 78.68 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.58 178.456 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 48.8 t80 55.68 41.64 30.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.459 1.099 . . . . 0.0 110.971 165.428 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.2 -54.0 2.99 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.302 161.4 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 27.9 p -137.93 171.45 14.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.401 175.751 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.8 m-85 -140.04 163.01 33.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 175.752 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 96.9 m -137.61 136.57 37.64 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.552 1.158 . . . . 0.0 110.401 169.83 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 10.8 ttp180 -78.35 124.02 27.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.329 175.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.421 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -105.85 -22.95 4.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -171.786 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . 0.421 ' HB3' HD12 ' A' ' 95' ' ' ILE . 27.1 ttm180 . . . . . 0 C--O 1.25 1.128 0 CA-C-O 116.954 -1.498 . . . . 0.0 110.312 176.261 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 47.0 mt . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 3.5 p30 -159.3 33.57 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.311 -168.421 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 59.3 p -120.38 166.5 13.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.418 -173.025 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 78.3 m-85 -61.74 -50.59 71.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 111.056 -177.556 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -70.73 -35.6 72.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.12 . . . . 0.0 109.294 -177.461 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -71.54 -48.73 28.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.541 1.151 . . . . 0.0 110.982 -170.72 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 70.5 t -64.86 -39.25 85.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.487 0.757 . . . . 0.0 109.314 176.308 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.28 -35.18 73.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 109.31 179.51 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -45.24 86.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 109.319 -176.828 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 6.5 m-85 -57.96 -42.94 86.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 111.0 178.479 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.75 -57.15 13.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 178.189 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 7.1 mm -54.7 -46.23 73.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -175.814 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.6 ttm180 -75.02 -63.52 1.25 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.282 -166.153 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 95.2 m-85 -89.82 -4.21 57.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -170.308 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.5 tttp 73.35 29.44 1.65 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 174.056 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 17.1 ptt180 -172.22 171.49 4.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.283 175.716 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 39.6 mt -60.91 167.03 3.91 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.334 173.291 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 165.9 30.34 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.485 1.781 . . . . 0.0 110.99 161.203 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.9 t70 -90.14 4.02 51.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -166.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 25.5 p-10 -74.12 -17.82 60.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 109.285 177.63 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 57.2 m-85 -94.93 121.27 36.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 111.004 178.678 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 28.0 pt -104.37 167.59 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 161.47 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -84.68 164.23 18.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 110.387 -176.702 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 49.3 mttp -52.63 -43.57 65.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 176.365 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.7 m -59.88 -39.5 85.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 -173.786 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 48.1 mm-40 -73.88 -43.13 59.47 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 110.299 -174.638 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -56.51 -44.9 81.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 175.148 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.4 -40.29 93.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 110.012 -173.845 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.72 -38.71 78.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.489 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 37.3 mt -75.0 -17.78 60.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -176.098 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.43 29.82 2.61 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 170.232 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . 0.455 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 26.6 t90 -84.98 132.32 34.36 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 174.852 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 21.5 t -104.45 -27.05 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 -162.055 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . 0.455 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 66.1 29.78 9.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.274 176.372 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 28.0 t -166.81 -56.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.957 179.887 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 62.9 tttm -129.98 74.31 1.58 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 177.791 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 155.19 102.78 0.2 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.511 1.132 . . . . 0.0 110.991 -175.812 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.0 p-10 -72.62 166.05 23.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 0.778 . . . . 0.0 109.334 -172.87 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.9 tp -73.55 -57.52 3.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.329 -166.607 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.97 -28.28 36.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 109.267 -167.642 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.0 tt0 -53.83 -48.72 69.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.323 -177.428 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -109.57 -26.11 3.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 -164.78 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.77 86.52 52.25 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 171.576 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 147.48 33.98 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.471 1.774 . . . . 0.0 110.973 -175.554 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 69.24 15.09 69.64 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.501 1.125 . . . . 0.0 111.018 175.469 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.4 mptp? -125.03 153.08 43.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 0.748 . . . . 0.0 109.326 -168.006 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 24.3 m -134.07 172.84 12.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 173.486 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 38.1 mm -88.17 132.84 32.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 174.487 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -174.19 164.39 35.57 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.518 1.136 . . . . 0.0 111.008 168.147 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 88.66 10.82 66.85 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 173.714 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -89.92 162.58 15.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 0.777 . . . . 0.0 109.299 175.238 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 99.3 t -80.58 142.56 13.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 178.463 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 110.964 177.655 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.152 0 O-C-N 124.525 1.802 . . . . 0.0 110.993 -174.789 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 48.2 ttp180 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.316 -0.253 . . . . 0.0 110.316 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.3 m -94.99 156.26 16.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 -174.856 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.9 m95 -132.87 142.44 48.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.463 1.102 . . . . 0.0 108.067 -178.608 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 91.0 mtt-85 -132.7 149.11 52.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 -179.207 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -114.73 165.64 12.59 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.462 1.101 . . . . 0.0 110.3 -174.535 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -160.01 150.5 18.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 174.194 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 19.3 m-20 -68.51 146.78 52.81 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -175.562 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 22.4 mm -123.41 138.14 54.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.328 166.67 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.243 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -87.24 130.46 34.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.293 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.1 mtt85 -135.42 152.72 51.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.085 . . . . 0.0 110.345 -174.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 8.4 tp -111.49 124.69 52.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.342 162.526 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 13.0 t -124.39 117.53 50.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -171.288 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 42.0 p90 -130.2 154.38 47.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.987 -168.079 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 41.6 p -90.0 -179.5 5.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.979 -171.518 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 66.0 m -70.05 -37.37 75.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.96 -179.433 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -97.42 13.83 28.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.568 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 34.1 m95 74.07 49.01 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 107.964 160.793 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.2 mt -93.58 122.55 36.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 158.587 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 19.7 mt -111.91 133.3 58.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -159.676 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 62.4 m-85 -140.82 152.72 45.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 177.4 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 17.5 ptmt -116.27 158.85 22.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -177.833 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.5 t -152.09 147.65 26.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.4 170.871 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 8.8 p -122.35 3.07 9.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.577 1.173 . . . . 0.0 110.416 166.505 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -115.5 33.82 5.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -162.389 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . 0.452 ' O ' ' C ' ' A' ' 102' ' ' TYR . 17.4 t-80 65.2 50.43 1.8 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.572 174.486 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.452 ' C ' ' O ' ' A' ' 101' ' ' HIS . 8.4 p90 29.08 57.81 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.968 -172.315 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -96.18 -47.21 6.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 167.813 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 13.6 p -129.69 167.83 17.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.409 170.713 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.6 m-85 -140.28 162.44 35.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 111.007 -176.625 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 48.4 m -141.43 139.28 33.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 0.0 110.403 169.69 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 17.9 ttm180 -69.16 137.01 52.98 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 110.357 179.807 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.817 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -96.13 -41.68 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.1 . . . . 0.0 109.3 -179.678 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 15.8 ptm180 . . . . . 0 C--O 1.25 1.092 0 CA-C-O 116.992 -1.48 . . . . 0.0 110.32 175.293 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 4.8 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.255 -0.646 . . . . 0.0 109.255 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 24.4 p-10 -159.26 38.88 0.21 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 -166.264 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 53.8 p -133.2 154.76 50.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 110.4 174.386 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 80.3 m-85 -62.29 -48.4 80.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 111.0 -173.605 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -69.33 -37.94 77.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.903 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.98 -54.79 19.54 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.502 1.126 . . . . 0.0 111.033 -171.189 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.9 t -63.86 -40.8 90.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 0.757 . . . . 0.0 109.356 -179.24 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.78 -41.42 77.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.706 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.58 -38.66 87.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.311 -177.369 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 31.0 t80 -70.08 -34.14 72.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 0.0 111.013 -175.928 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.64 -56.46 21.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 171.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.1 mm -54.74 -41.11 54.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 109.342 -177.428 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 20.6 ttt85 -68.74 -66.12 0.61 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.295 -172.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 5.8 m-30 -91.83 -4.91 54.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 -168.153 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 61.06 37.79 17.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 -178.025 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.9 ptp180 -168.69 173.32 7.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.28 169.146 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.0 mt -69.77 165.81 38.09 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 172.883 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 165.82 30.57 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 111.046 162.582 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.8 t70 -90.21 4.42 50.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 109.343 -167.314 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 28.2 p-10 -75.04 -17.09 60.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 178.012 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 53.9 m-85 -95.27 116.3 28.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.978 179.353 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 15.7 pt -92.61 168.96 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 165.209 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -89.27 167.91 12.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.415 178.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.1 mtpm? -54.67 -41.2 69.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 175.542 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 39.6 m -59.44 -39.96 85.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.028 -171.881 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 54.4 mm-40 -74.01 -42.43 60.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -174.517 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.19 -44.61 83.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 175.257 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.06 -41.04 91.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.095 . . . . 0.0 109.989 -173.852 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.95 -38.88 76.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 109.337 -178.783 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.6 mt -73.43 -24.56 60.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -177.04 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.75 36.94 1.21 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.509 1.131 . . . . 0.0 110.987 174.022 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 20.4 t90 -85.17 134.06 34.18 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 172.552 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 17.3 t -104.31 -21.75 5.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -161.338 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 62.69 33.74 15.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 177.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 26.5 t -164.85 -64.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.987 177.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 60.4 mtpt -94.0 -70.02 0.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 109.319 -173.454 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -71.7 120.75 8.31 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.468 1.105 . . . . 0.0 111.015 179.105 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -73.38 169.28 17.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.327 -179.432 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.8 tp -72.3 -61.25 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 -166.043 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.15 -22.06 49.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.273 -165.778 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.0 tt0 -55.71 -57.03 13.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.294 176.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 3.0 p -99.05 -27.6 3.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 109.296 -164.568 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.11 85.96 58.37 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 173.038 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 137.12 21.37 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.464 1.771 . . . . 0.0 111.031 -177.689 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 82.41 26.83 45.86 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.426 1.078 . . . . 0.0 111.029 164.948 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.52 163.78 38.9 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.538 0.787 . . . . 0.0 109.33 171.551 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.9 m -131.0 -178.88 5.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 0.0 109.963 178.259 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 28.7 mm -87.04 133.17 30.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 175.926 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -173.51 162.19 33.12 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.535 1.147 . . . . 0.0 110.99 168.639 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.02 9.06 68.2 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.478 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -97.02 152.93 18.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 0.746 . . . . 0.0 109.288 -179.165 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.6 t -80.6 149.96 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -165.713 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 12.1 t80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 111.03 -173.237 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 2.9 mt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.183 0 O-C-N 124.454 1.765 . . . . 0.0 111.014 -175.956 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 25.5 ttp180 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.4 m -94.75 161.49 14.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.415 -160.912 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 81.7 m95 -131.19 142.77 50.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 107.975 173.149 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 67.1 mtt85 -140.14 144.3 36.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.273 177.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 9.7 pt-20 -107.84 163.11 13.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 110.296 -177.314 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.63 151.1 23.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.264 175.579 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 69.9 m-20 -72.09 144.79 48.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.127 . . . . 0.0 109.313 -177.154 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.2 mm -124.06 142.64 40.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 166.164 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 80.4 m-20 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.291 176.114 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -67.79 119.65 12.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 177.672 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 10.8 mtm180 -145.93 160.55 41.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.278 -163.919 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.8 tt -132.3 133.3 43.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 177.595 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.5 t -119.84 127.62 75.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -171.63 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 51.8 p90 -130.2 149.54 51.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.957 -175.687 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 68.5 p -92.24 177.02 6.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.973 -178.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 33.4 m -60.1 -43.2 95.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.991 -178.84 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.9 p-10 -94.29 14.24 20.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 0.0 109.317 -176.771 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 10.6 m95 70.75 52.19 0.31 Allowed 'General case' 0 C--N 1.324 -0.509 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 165.659 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -93.72 120.86 34.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.507 1.13 . . . . 0.0 109.255 157.882 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 12.8 mt -119.92 131.15 73.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 -156.354 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 75.3 m-85 -138.75 148.69 44.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 111.016 173.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 18.4 ptpt -106.47 160.24 15.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.876 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.1 t -154.96 129.28 9.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 110.347 171.183 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 33.4 p -101.9 -3.47 27.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.418 170.692 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -115.16 10.77 16.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.313 -160.652 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 26.9 t-80 62.4 63.72 1.01 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.5 1.125 . . . . 0.0 109.589 172.812 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 56.01 44.48 25.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 170.653 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.13 -52.6 3.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 163.843 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.8 p -131.91 173.8 10.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 0.0 110.384 173.76 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -140.04 159.53 41.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 111.006 178.333 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 56.5 m -137.34 130.72 31.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.38 173.575 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 62.7 ttt180 -77.73 131.57 37.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.267 -175.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 108' ' ' ILE . . . . . 0.802 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -111.73 -37.21 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -178.5 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.4 tmt_? . . . . . 0 C--O 1.25 1.091 0 CA-C-O 116.988 -1.482 . . . . 0.0 110.297 159.592 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.317 -0.624 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.537 HG13 ' O ' ' A' ' 2' ' ' VAL . 11.3 p -146.13 57.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 168.898 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 10.3 mm -111.05 138.05 40.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -171.059 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 33.1 p-10 -159.17 43.08 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -169.148 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.1 p -118.77 165.71 13.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.427 171.18 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 53.8 m-85 -60.73 -49.27 78.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 111.024 -177.814 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -71.14 -37.86 72.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.761 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.08 -48.36 47.71 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.507 1.129 . . . . 0.0 110.963 -168.926 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 73.9 t -69.85 -40.4 78.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 0.776 . . . . 0.0 109.303 -178.667 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.56 -37.43 78.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.515 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.08 -49.1 75.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.435 1.084 . . . . 0.0 109.291 179.636 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -59.02 -41.12 86.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 110.989 -176.607 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.4 mt -57.07 -58.78 6.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 176.393 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.6 mm -54.42 -43.53 63.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 -175.036 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.92 -62.97 1.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.282 -167.081 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 41.1 m-85 -90.6 -11.61 39.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -169.597 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 28.3 ttmt 67.39 39.6 2.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 -177.468 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 19.3 ptt85 -163.79 169.46 18.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 169.785 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.6 mt -65.74 169.31 6.73 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 168.033 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 163.74 34.73 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.491 1.785 . . . . 0.0 110.994 161.199 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -90.5 2.06 56.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -166.616 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 33.8 p-10 -83.42 -14.25 53.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.172 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 8.3 m-30 -94.88 107.06 19.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 176.367 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 22.8 pt -90.64 172.18 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 169.447 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.4 p -91.45 170.14 10.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.402 -179.898 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 66.3 mttm -57.0 -43.68 82.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 177.61 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.9 m -59.5 -36.08 75.37 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.502 1.126 . . . . 0.0 109.95 -173.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 44.3 mm-40 -75.0 -45.4 42.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.337 -174.651 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.406 ' HB1' HD11 ' A' ' 41' ' ' LEU . . . -53.65 -45.23 70.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.297 173.768 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.3 -39.64 95.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.987 -175.341 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.51 -36.98 85.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 178.467 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 40.1 mt -75.04 -12.08 60.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.157 . . . . 0.0 109.315 -179.059 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.87 4.52 21.12 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.112 . . . . 0.0 110.982 164.823 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.401 ' CD1' HD12 ' A' ' 41' ' ' LEU . 24.4 t90 -60.03 142.99 53.02 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.04 -1.096 . . . . 0.0 108.04 177.6 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 40.4 t -130.45 135.1 61.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 169.853 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -69.95 -37.94 75.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 109.286 -170.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 23.5 m -61.15 -35.03 76.0 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 109.985 177.913 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.7 ttpt -78.01 -167.36 0.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.123 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -79.88 -148.23 4.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.522 1.139 . . . . 0.0 111.039 -164.032 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.2 p-10 -76.66 166.27 23.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 0.782 . . . . 0.0 109.327 -165.062 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.406 HD11 ' HB1' ' A' ' 29' ' ' ALA . 14.7 tp -67.96 -56.44 9.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.332 -172.928 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.89 -29.24 19.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 109.284 -165.138 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -53.38 -49.7 66.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.276 -177.646 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 60.9 t -96.07 -38.67 8.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -171.927 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -128.44 86.37 57.95 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 178.888 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 151.29 39.56 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.501 1.79 . . . . 0.0 111.023 -176.181 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 83.71 10.33 81.56 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.551 1.157 . . . . 0.0 111.009 174.347 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.1 mptm? -128.97 148.41 50.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 0.776 . . . . 0.0 109.327 -169.525 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 4.2 m -125.94 174.63 8.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.957 159.483 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.1 mm -84.42 135.89 23.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.332 169.54 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -172.96 163.32 35.03 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.516 1.135 . . . . 0.0 111.04 162.64 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.31 9.35 67.25 Favored Glycine 0 CA--C 1.531 1.039 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -177.585 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -96.25 157.06 16.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 109.287 178.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 94.1 t -80.56 144.24 10.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.255 -161.191 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 56.7 t80 -107.4 -31.07 8.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 111.017 177.512 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 2.3 m 81.13 -65.25 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 110.004 171.18 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 41.4 t30 63.64 121.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 -170.153 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 22.5 ttm180 -95.67 32.31 1.86 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 169.878 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 21.6 mt-10 58.04 80.79 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 170.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -161.63 -66.35 0.02 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.463 1.102 . . . . 0.0 111.007 -179.295 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 3.0 mtm-85 -83.57 -37.04 23.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 0.783 . . . . 0.0 110.318 -171.428 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.9 mt -110.11 153.58 43.17 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.35 169.88 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 154.97 43.1 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.538 1.809 . . . . 0.0 110.988 -174.658 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 31.9 t -161.32 133.45 5.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.999 -178.278 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -153.04 143.65 22.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 177.72 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 1.6 t 75.95 -58.04 0.55 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.021 -175.599 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 161.21 55.69 0.02 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.516 1.135 . . . . 0.0 111.019 175.755 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 16.3 ttm-85 -74.27 127.31 32.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 110.3 -175.799 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 15.3 m -103.82 157.55 17.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.393 -176.466 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 72.3 m95 -137.34 145.63 43.58 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 108.002 -166.238 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 87.9 mtt-85 -135.1 148.65 49.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 171.697 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -112.87 165.03 12.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 110.272 -175.651 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.89 151.17 23.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 175.307 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 50.8 m-20 -73.99 151.77 40.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 109.326 -174.838 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.4 mm -124.82 128.87 73.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 165.192 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 52.79 84.43 0.05 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 177.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 18.3 t80 -154.35 95.86 1.86 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.976 170.746 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 60.3 t -107.99 -55.11 5.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 170.295 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 22.2 p -142.01 156.36 45.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.017 -175.206 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 116.54 -147.2 18.91 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.545 1.153 . . . . 0.0 110.981 -172.346 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 46.5 m-85 -82.43 170.66 15.02 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 0.774 . . . . 0.0 110.98 173.103 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 30.2 mtm180 -62.32 157.39 19.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 110.314 -173.334 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 8.0 p30 -55.24 146.29 19.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -176.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -146.41 -49.54 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 109.313 179.625 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -59.34 122.77 14.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 160.91 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -150.2 163.54 37.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 110.327 -162.907 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 tt -140.31 132.1 27.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 109.324 178.477 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 4.3 t -124.58 131.26 72.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 -174.429 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 47.6 p90 -130.29 149.82 51.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 111.044 -179.173 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 89.3 p -89.94 171.77 9.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.024 -175.706 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 50.8 m -58.29 -41.62 84.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 110.021 177.54 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 4.0 p30 -94.06 13.0 24.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 -175.556 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 33.1 m95 71.32 57.1 0.19 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 108.011 161.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.6 mt -108.85 123.06 48.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 158.78 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 57.3 mt -110.7 134.65 52.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.264 -160.43 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 72.7 m-85 -136.26 141.29 43.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.965 174.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.65 164.58 12.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.297 -178.615 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.4 t -154.16 150.78 28.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.425 172.687 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 13.1 p -116.06 -3.53 12.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.375 169.668 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -115.62 11.16 15.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.335 -163.413 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 44.9 t60 56.75 71.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.611 178.771 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.9 m-30 56.36 43.85 25.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.162 . . . . 0.0 111.026 166.117 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.28 -55.67 2.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 161.159 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 18.3 p -133.35 141.65 48.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 110.393 176.784 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 58.8 m-85 -111.29 162.0 15.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 53.4 m -140.73 132.0 26.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 0.0 110.417 168.817 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 33.8 ptt180 -70.25 141.07 52.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.327 -177.8 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.79 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.3 OUTLIER -119.74 -38.77 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 175.008 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . 0.546 ' C ' ' O ' ' A' ' 108' ' ' ILE . 9.3 ptm85 . . . . . 0 C--O 1.25 1.114 0 CA-C-O 116.997 -1.478 . . . . 0.0 110.27 163.826 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.8 m -90.38 160.42 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.899 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.6 mm -89.85 122.8 41.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.105 . . . . 0.0 109.304 176.61 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 33.8 p-10 -159.2 39.83 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 -174.853 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 54.0 p -113.85 167.1 10.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 110.419 176.881 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 59.0 m-85 -63.36 -46.5 86.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 110.98 -179.32 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -73.18 -36.93 66.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 109.32 -178.315 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -70.32 -52.12 18.86 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.508 1.13 . . . . 0.0 110.983 -171.778 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.1 t -64.38 -40.24 88.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 0.736 . . . . 0.0 109.303 -178.695 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.75 -42.43 64.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.098 . . . . 0.0 109.33 -179.543 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.26 -48.12 71.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 109.245 -178.057 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -62.31 -31.71 72.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 111.006 -170.181 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.6 mt -55.61 -56.63 18.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 177.373 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -64.35 -37.71 80.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 -177.469 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 -70.79 -62.19 1.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.343 -167.411 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 96.0 m-85 -94.31 -2.7 51.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.982 -174.282 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.5 tppt? 69.59 31.83 3.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.339 177.073 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.7 ptt180 -172.55 177.43 2.98 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.3 172.187 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 55.2 mt -61.39 167.79 3.76 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 171.633 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 164.29 33.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.493 1.786 . . . . 0.0 111.005 162.637 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -90.45 4.47 50.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -166.816 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 29.0 p-10 -77.79 -15.46 59.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 177.937 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -98.15 123.05 42.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 111.006 176.118 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.0 pt -104.19 168.15 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.297 165.165 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 p -85.81 167.67 14.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.39 -178.575 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 59.8 mtpt -54.67 -45.2 73.84 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 176.527 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.1 m -58.46 -36.8 74.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.993 -172.883 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 32.9 mm-40 -72.61 -46.75 52.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.333 -175.012 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -59.26 -41.65 89.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 177.672 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.51 -39.58 81.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.137 . . . . 0.0 110.011 -172.829 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.38 -38.16 73.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 109.34 177.51 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 42.0 mt -74.72 -19.81 60.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -177.697 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.88 15.22 8.06 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 167.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 28.0 t90 -63.37 143.9 57.42 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 169.202 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 11.2 t -130.31 141.9 45.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.274 168.86 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -83.49 60.21 5.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.251 -179.337 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 26.8 t -175.47 -49.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.023 -172.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 17.7 ptpt -139.35 150.15 45.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.154 . . . . 0.0 109.289 -179.102 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 69.26 98.83 0.04 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 -173.008 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.2 p-10 -63.82 164.47 10.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 0.764 . . . . 0.0 109.317 -175.011 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 20.7 tp -65.49 -60.08 3.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -166.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.57 -30.4 20.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 -168.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.4 tt0 -58.5 -48.27 81.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.092 . . . . 0.0 110.288 -176.873 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 95.0 t -93.43 -35.58 6.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 109.337 -169.422 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -134.08 86.59 36.68 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.683 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 154.99 43.06 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.507 1.793 . . . . 0.0 110.987 -173.755 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 78.35 1.12 80.56 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.475 1.109 . . . . 0.0 110.985 174.563 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.3 mptt -128.22 141.69 51.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 0.756 . . . . 0.0 109.309 -161.367 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -123.12 176.61 5.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 109.962 169.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 37.9 mm -89.1 133.79 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 176.459 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -171.6 164.16 36.91 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.094 . . . . 0.0 111.056 171.765 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.54 7.98 78.06 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 179.864 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -95.43 151.64 19.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 0.748 . . . . 0.0 109.329 179.907 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 47.0 t -80.51 139.76 17.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -168.793 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -120.41 141.42 50.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 111.019 176.336 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 63.9 p -85.38 104.61 15.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 1.157 . . . . 0.0 110.046 -173.295 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 43.6 t30 -74.05 -63.05 1.3 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 174.12 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 57.3 ttt180 46.54 49.24 13.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.311 -175.575 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 40.4 mt-10 53.3 42.59 32.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.312 -178.927 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . 0.426 ' O ' ' CB ' ' A' ' 61' ' ' ARG . . . -100.35 63.34 0.62 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.511 1.132 . . . . 0.0 111.048 -177.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.426 ' CB ' ' O ' ' A' ' 60' ' ' GLY . 7.8 tpt180 84.95 -5.95 0.93 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 0.759 . . . . 0.0 110.285 169.39 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 7.5 mt -110.51 154.69 42.95 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 158.55 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 170.98 19.22 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.475 1.776 . . . . 0.0 110.959 -176.72 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 11.1 m 72.87 120.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.951 157.34 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -154.14 176.93 11.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.322 177.814 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 22.1 m 57.4 61.64 2.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.006 178.158 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 125.82 -14.15 7.16 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.436 1.085 . . . . 0.0 111.02 178.163 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 10.5 tpp85 -110.34 117.34 33.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 0.754 . . . . 0.0 110.303 170.136 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.4 m -94.88 154.9 17.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.373 -178.138 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.5 m95 -126.55 144.5 50.86 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.996 -1.113 . . . . 0.0 107.996 -179.904 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 78.4 mtp180 -133.62 146.95 51.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.3 179.511 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -117.57 166.93 11.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.56 1.163 . . . . 0.0 110.305 -174.395 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.03 150.74 22.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.313 175.09 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 89.8 m-20 -76.43 141.54 41.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -176.226 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 23.6 mm -120.52 132.73 69.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 176.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 87.3 m-20 53.09 54.64 10.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.31 172.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -172.19 102.24 0.16 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -177.865 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 34.5 t -107.26 -46.99 8.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 109.285 -178.602 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 79.0 p -85.52 153.74 22.23 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.54 1.15 . . . . 0.0 110.02 176.798 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 96.29 173.99 35.71 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.524 1.14 . . . . 0.0 110.984 170.71 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 47.5 m-85 -80.21 179.75 7.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 0.785 . . . . 0.0 111.02 178.767 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 42.2 mmm-85 -56.47 127.6 31.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.329 -166.629 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 5.1 p-10 -99.19 173.39 6.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -169.597 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -90.2 -40.08 12.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -176.325 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -71.94 105.97 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -172.21 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 7.7 mtp180 -141.66 159.18 42.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 110.269 -168.226 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 2.9 tt -124.77 130.53 52.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 178.111 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.5 t -126.29 123.18 63.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.284 -167.231 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 49.9 p90 -130.22 151.19 51.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -171.385 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 89.4 p -89.85 173.0 8.49 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 1.104 . . . . 0.0 110.004 -173.577 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 67.1 m -65.61 -36.32 83.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.01 -176.72 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 17.3 p-10 -95.74 16.53 17.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -177.64 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 25.7 m95 68.15 67.29 0.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 108.024 167.563 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 6.4 mt -118.52 122.84 43.64 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.449 1.093 . . . . 0.0 109.325 155.844 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 38.4 mt -101.77 138.69 25.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.463 1.102 . . . . 0.0 109.309 -165.175 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.0 m-85 -136.97 150.79 48.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.987 166.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.87 162.67 13.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.302 178.711 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 t -158.03 130.33 7.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.365 172.459 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 14.4 p -101.48 -10.88 19.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.368 174.467 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 21.6 p30 -115.24 40.82 2.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -161.044 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . 0.457 ' O ' ' C ' ' A' ' 102' ' ' TYR . 11.7 t-80 65.14 53.12 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.56 169.153 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.457 ' C ' ' O ' ' A' ' 101' ' ' HIS . 7.6 p90 28.65 61.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 111.002 -170.814 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -96.43 -52.17 4.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.278 167.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 26.6 p -133.4 170.13 15.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.373 171.229 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 70.6 m-85 -140.12 159.29 42.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 111.024 -166.699 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 93.7 m -138.43 132.47 31.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.391 171.213 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 48.4 ttt180 -74.2 131.64 41.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 179.698 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.816 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.3 OUTLIER -106.64 -41.93 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 -176.488 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.0 ttp85 . . . . . 0 C--O 1.25 1.115 0 CA-C-O 117.004 -1.474 . . . . 0.0 110.287 174.759 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.7 m -92.44 167.47 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.305 179.075 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 56.6 mt -89.79 139.46 17.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 176.922 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 48.1 p-10 -159.43 39.66 0.2 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 -177.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 38.2 p -115.17 171.86 7.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 110.375 -173.148 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 74.1 m-85 -63.78 -51.2 65.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 111.026 -178.581 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -72.27 -32.63 66.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -174.785 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.72 -50.34 9.36 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 -173.248 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 55.3 t -59.56 -41.26 84.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.438 0.728 . . . . 0.0 109.304 175.724 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.77 -39.07 70.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 -177.078 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -63.96 -49.86 70.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -178.108 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 7.6 m-85 -60.85 -33.39 72.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 111.008 -170.23 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -57.22 -56.73 18.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.132 . . . . 0.0 109.283 178.097 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -60.85 -35.22 63.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -178.778 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.5 ttm180 -65.66 -66.58 0.53 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 110.297 -172.112 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 33.9 m-85 -103.29 -1.26 29.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 111.012 -168.499 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 30.6 ttpt 68.41 34.21 3.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 178.506 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.6 ptp180 -165.76 170.98 13.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 110.28 172.22 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 62.5 mt -61.79 163.65 12.04 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 109.298 172.838 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 170.76 19.69 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.519 1.8 . . . . 0.0 111.028 167.25 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 30.4 t70 -85.85 2.63 45.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -169.281 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 48.3 p-10 -80.42 -4.07 52.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 -178.433 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.4 m-85 -120.38 120.04 34.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 111.015 178.594 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 8.5 pt -99.24 166.51 2.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 163.669 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -85.56 168.27 14.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.382 -178.331 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.2 mtpm? -55.87 -41.56 74.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 179.162 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 73.5 m -60.39 -39.05 85.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.451 1.094 . . . . 0.0 109.951 -170.713 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 41.7 mm-40 -70.95 -45.72 63.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -176.324 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.02 -40.95 95.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.619 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -69.17 -39.97 78.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.989 -173.228 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.16 -38.52 73.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 177.254 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 46.0 mt -75.03 -21.61 58.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.3 -177.16 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.63 16.78 7.34 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 168.687 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.5 t90 -62.61 133.23 54.59 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 168.905 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.655 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 14.5 t -104.88 -35.28 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 -166.373 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.655 ' HB3' ' O ' ' A' ' 35' ' ' VAL . . . 80.81 -57.24 0.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 179.241 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 36.1 m -66.18 -49.55 66.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.004 179.625 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -150.16 95.95 2.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 -172.91 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 132.15 94.35 0.6 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.966 -163.636 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -74.68 169.45 17.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 0.77 . . . . 0.0 109.291 -174.408 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.1 tp -73.25 -60.78 2.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.279 -164.611 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -57.03 -23.85 49.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -165.803 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -59.39 -50.03 75.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 178.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 99.2 t -93.64 -43.42 13.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 -169.419 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -135.02 86.81 31.05 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 -173.417 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 163.75 34.7 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.507 1.793 . . . . 0.0 111.013 -178.727 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 94.78 -4.93 69.12 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.482 1.114 . . . . 0.0 110.975 162.217 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -144.03 159.89 41.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 0.795 . . . . 0.0 109.288 -176.804 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.3 m -107.08 -172.05 2.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 110.038 160.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 40.8 mm -88.9 145.1 7.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.15 . . . . 0.0 109.286 170.575 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 178.99 166.88 35.69 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.48 1.112 . . . . 0.0 110.984 166.51 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 90.42 11.53 62.43 Favored Glycine 0 CA--C 1.53 0.994 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -99.99 156.71 17.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.842 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 85.7 t -80.73 143.9 11.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 -160.475 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . 0.404 ' O ' ' CB ' ' A' ' 56' ' ' SER . 67.6 t80 -101.2 -21.96 14.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 111.002 -177.045 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . 0.404 ' CB ' ' O ' ' A' ' 55' ' ' PHE . 2.3 t 87.74 -53.42 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.497 1.123 . . . . 0.0 109.962 163.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 2.3 t30 65.59 -172.19 0.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 173.437 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 23.5 mmt85 57.89 68.89 0.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 176.902 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 11.5 tp10 -151.93 -54.73 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 110.279 172.065 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 171.98 44.33 0.04 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.552 1.158 . . . . 0.0 110.927 167.532 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 10.4 mpt_? -120.92 -81.33 0.64 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 0.758 . . . . 0.0 110.255 -172.049 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . 0.4 HD12 ' CE2' ' A' ' 55' ' ' PHE . 1.4 mt -110.19 154.39 42.85 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.89 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 179.94 5.6 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.487 1.783 . . . . 0.0 110.964 -175.5 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 62.9 p -148.4 169.94 19.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.988 175.795 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -151.27 93.78 1.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -174.569 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 15.6 t 57.89 50.55 10.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.994 176.336 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 79.93 41.49 12.37 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.514 1.134 . . . . 0.0 111.0 172.503 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 55.2 ttp180 -81.03 127.26 32.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 0.806 . . . . 0.0 110.321 177.572 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 1.8 m -94.81 156.4 16.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.43 -174.092 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 54.1 m95 -126.48 153.96 44.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 107.995 179.031 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 38.6 mtt180 -139.1 150.03 45.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 110.301 169.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -107.81 164.95 11.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.334 -177.031 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.3 151.46 21.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.263 175.021 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 74.4 m-20 -79.29 139.31 37.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.292 -177.643 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 47.1 mm -113.64 124.89 70.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 169.017 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER 61.21 125.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.271 -172.245 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 3.4 t80 -144.3 87.34 1.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 111.018 168.484 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 60.6 t -107.75 -41.68 5.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.459 1.099 . . . . 0.0 109.309 169.135 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 10.0 m -61.56 173.49 0.94 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.033 178.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -68.9 -112.34 0.02 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.525 1.14 . . . . 0.0 111.048 -177.254 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 33.6 m-85 -60.01 174.7 0.47 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.476 0.751 . . . . 0.0 111.005 -176.225 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 7.3 mtm180 -72.37 128.97 37.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.261 -153.058 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 7.9 p30 -89.45 162.31 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 -172.426 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -84.33 -18.95 34.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -168.739 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -68.81 103.8 1.87 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 177.767 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 97.2 mtt180 -142.17 161.45 37.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 110.317 -170.824 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 5.3 tt -129.56 128.84 43.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 178.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.7 t -121.88 128.13 75.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 0.0 109.321 -177.105 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 54.0 p90 -129.02 146.58 50.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 111.018 -173.081 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 82.2 p -91.82 178.26 5.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.981 -174.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 58.7 m -70.0 -39.7 75.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.957 -174.8 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 36.9 p30 -93.61 12.13 26.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 30.4 m95 73.17 49.59 0.15 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 161.224 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.7 mp -100.37 125.78 46.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.293 155.84 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 15.1 mt -115.67 144.38 23.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -163.174 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 78.3 m-85 -142.89 140.84 31.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 172.458 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.21 164.39 11.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 179.764 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.0 t -153.74 153.07 31.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.416 173.631 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 46.4 p -121.9 -2.06 9.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 110.401 168.755 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -115.95 14.79 16.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.321 -161.655 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 72.6 t60 59.61 68.23 0.81 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.592 178.5 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 7.1 m-85 57.49 38.44 28.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 0.0 111.04 165.354 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.2 -57.97 2.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.295 171.689 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.4 p -133.76 132.18 40.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.421 179.556 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 68.8 m-85 -109.19 157.44 18.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 111.007 -174.527 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 51.6 m -140.16 131.91 27.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 169.474 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 34.7 ptt180 -71.54 137.29 47.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.302 -179.257 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.547 ' O ' ' C ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -113.77 -27.45 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 166.551 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . 0.547 ' C ' ' O ' ' A' ' 108' ' ' ILE . 12.7 ptp180 . . . . . 0 C--O 1.251 1.141 0 CA-C-O 117.016 -1.469 . . . . 0.0 110.273 -173.903 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 89.6 t -81.62 134.16 27.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.412 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 7.7 mm -89.86 119.76 37.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 179.581 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 40.0 p-10 -159.21 37.32 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.285 -173.18 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 64.3 p -119.38 168.37 11.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.461 179.72 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 67.0 m-85 -62.63 -48.2 80.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 110.969 -176.771 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 -74.81 -37.32 62.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -178.263 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.43 -47.69 61.7 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.512 1.132 . . . . 0.0 110.965 -171.893 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.2 t -67.7 -40.73 84.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.478 0.751 . . . . 0.0 109.312 -179.799 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.39 -40.16 71.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.821 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -48.19 78.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 109.254 -177.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -63.41 -36.21 82.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.12 . . . . 0.0 110.95 -173.158 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.0 mt -57.81 -59.71 4.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.315 174.501 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.7 mm -54.67 -41.19 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 -174.916 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.9 ttm180 -74.55 -65.65 0.83 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 -169.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 44.0 m-85 -90.86 -8.84 48.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 111.052 -167.925 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 65.4 mmtt 63.48 40.55 8.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 -177.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.0 ptm180 -164.12 169.45 17.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.247 168.805 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 52.5 mt -65.4 166.43 13.99 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.257 170.252 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 171.51 18.17 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.516 1.798 . . . . 0.0 110.976 163.323 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -87.51 1.86 52.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 -168.709 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 21.0 p-10 -88.8 10.25 21.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.318 -175.201 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 24.2 m-85 -124.42 124.74 43.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.16 . . . . 0.0 111.04 173.388 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 20.9 pt -104.21 165.16 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 164.676 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -83.79 163.3 20.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.397 -177.584 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -54.49 -42.15 70.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 178.029 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 39.2 m -59.08 -41.1 87.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.981 -173.888 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 28.3 mm-40 -66.56 -49.35 66.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.326 -176.644 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -58.48 -43.22 88.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.328 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.77 -40.23 88.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 0.0 110.015 -172.413 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.57 -38.42 77.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 178.217 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 41.0 mt -75.14 -17.56 60.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -176.211 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.69 15.54 8.01 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.545 1.153 . . . . 0.0 111.029 167.336 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.1 t90 -64.81 144.68 57.09 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.036 -1.098 . . . . 0.0 108.036 169.577 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 39.9 t -124.18 140.13 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 170.476 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -85.81 56.34 3.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -175.199 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.3 m -175.41 -54.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 110.07 -179.44 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -104.58 137.18 42.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.06 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 81.88 150.8 8.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.494 1.121 . . . . 0.0 110.985 175.554 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.7 p-10 -93.51 161.43 14.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 0.757 . . . . 0.0 109.32 177.862 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.5 tp -68.57 -56.88 6.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.255 -172.022 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -49.8 -31.8 12.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 109.302 -167.276 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.5 tm-20 -56.92 -48.37 78.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 110.336 -177.023 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 94.3 t -87.42 -46.17 16.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 -173.912 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -132.47 87.35 42.52 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -174.93 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 155.67 42.97 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.54 1.811 . . . . 0.0 111.033 -176.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 95.97 -5.91 66.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 164.362 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.5 mptp? -141.19 154.35 45.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 0.732 . . . . 0.0 109.28 -174.265 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 3.4 m -105.2 -171.29 1.89 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 0.0 109.956 161.636 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 45.5 mm -82.57 147.77 5.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.284 171.219 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.6 169.32 37.14 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 162.401 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 91.72 8.39 63.78 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 176.169 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -98.64 159.21 15.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 0.753 . . . . 0.0 109.303 -177.728 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 44.9 t -80.5 136.83 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -178.187 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -110.79 -40.09 4.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 -178.868 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 3.6 t 72.56 121.0 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 110.001 170.818 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 15.3 p-10 -99.63 79.09 2.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.606 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 99.2 mtt180 -93.4 -45.56 7.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 110.283 -166.066 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -69.86 -50.54 41.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.296 -171.686 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 134.88 73.52 0.08 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.527 1.142 . . . . 0.0 111.023 166.411 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.26 -65.51 1.1 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 0.752 . . . . 0.0 110.345 165.206 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.2 mt -85.68 154.43 58.82 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 -179.726 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 154.74 42.42 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.48 1.779 . . . . 0.0 111.002 -175.937 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 27.3 t -110.4 163.11 14.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 109.999 177.693 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -154.56 162.59 41.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.293 175.613 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 47.9 t -63.85 109.84 1.88 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 110.024 -171.086 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 84.32 9.37 82.0 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.52 1.137 . . . . 0.0 110.962 171.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 48.0 ttp180 -95.26 139.58 31.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 0.762 . . . . 0.0 110.297 -177.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.9 m -117.43 162.96 17.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 110.406 -179.75 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 73.9 m95 -122.71 133.07 54.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 108.028 173.628 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 52.3 mtp85 -124.82 145.77 49.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.318 179.289 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -110.57 162.48 14.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -174.649 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.25 149.95 21.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 174.72 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 24.2 m-20 -74.94 142.52 43.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -175.358 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.456 ' O ' ' N ' ' A' ' 77' ' ' TYR . 43.2 mm -111.59 127.7 68.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 168.406 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . 0.447 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 2.0 m-80 63.97 -76.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -178.176 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . 0.456 ' N ' ' O ' ' A' ' 75' ' ' ILE . 39.5 t80 34.78 81.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 111.007 -169.729 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 73.0 t -107.4 -48.15 8.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -176.075 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 78.2 p -153.26 161.52 42.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 -178.626 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 109.83 -148.03 17.24 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.491 1.12 . . . . 0.0 111.018 179.308 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 62.0 m-85 -80.52 177.93 8.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 0.776 . . . . 0.0 110.974 -179.56 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 7.6 mmp_? -54.19 150.8 7.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 176.315 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.9 p30 -55.05 107.59 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 -169.509 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -94.67 -45.87 7.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 166.258 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -67.49 113.64 5.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 178.614 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 78.8 mtm180 -142.83 159.43 42.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -167.267 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.1 tt -119.82 132.65 55.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 168.29 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 6.0 t -123.89 126.97 73.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 -174.522 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -130.13 144.88 51.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.985 -174.407 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 97.4 p -90.85 172.12 8.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.135 . . . . 0.0 110.01 -175.315 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 4.0 m -61.33 -39.19 89.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.982 -176.641 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 27.7 p30 -94.58 14.23 21.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 -175.333 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 27.6 m95 69.14 58.7 0.35 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 108.029 167.754 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.5 mt -110.32 124.11 51.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 157.692 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.9 mt -114.31 134.97 55.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.321 -159.012 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 67.1 m-85 -143.58 140.61 30.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 111.026 176.667 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 1.5 pptp? -111.93 162.7 15.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -178.922 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 10.0 t -158.02 150.39 22.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 0.0 110.383 178.899 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 77.1 p -129.04 9.03 5.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.35 172.282 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -115.32 7.73 15.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -167.071 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 6.1 t60 60.85 72.92 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 177.085 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 28.4 t80 55.37 39.07 31.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.966 164.074 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.35 -56.41 2.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 109.285 163.345 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.7 p -134.17 168.33 19.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.392 179.134 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.0 m-85 -140.21 167.35 22.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 111.021 178.702 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 54.1 m -140.67 133.32 28.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 110.388 172.18 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 51.4 ttp180 -75.97 126.31 30.76 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 110.321 -179.623 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.527 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -112.01 -23.33 4.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 109.308 176.092 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . 0.527 ' N ' HD13 ' A' ' 108' ' ' ILE . 37.9 ptt85 . . . . . 0 C--O 1.25 1.095 0 CA-C-O 117.007 -1.473 . . . . 0.0 110.293 -179.428 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 30.0 m -136.72 162.04 35.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 -178.566 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 41.2 mt -89.75 126.88 42.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.145 . . . . 0.0 109.319 -179.373 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -159.23 39.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.269 -167.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 55.0 p -117.54 168.04 10.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.39 171.025 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -63.79 -48.6 76.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 111.035 -177.801 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -74.12 -35.48 64.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -178.379 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.65 -52.73 28.04 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.555 1.16 . . . . 0.0 111.016 -173.137 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.5 t -66.82 -38.04 80.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.455 0.738 . . . . 0.0 109.29 -177.274 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.17 -43.24 70.47 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.266 177.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -73.71 -35.7 65.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 -175.033 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 38.6 t80 -66.48 -36.81 83.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 111.008 -178.565 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 mt -56.59 -56.8 16.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 171.837 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 4.3 mm -53.84 -38.65 36.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.272 -175.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 27.1 ttt180 -71.44 -67.03 0.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 110.303 -173.63 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 72.7 m-85 -95.62 -6.82 39.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.977 -165.683 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.9 mptt 57.99 48.43 13.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -176.683 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.1 ptp180 -165.89 172.2 11.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.283 167.139 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.41 HD11 ' HB2' ' A' ' 73' ' ' ALA . 59.5 mt -74.32 165.27 54.96 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 167.882 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 165.46 31.25 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.453 1.765 . . . . 0.0 111.0 164.429 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 31.2 t70 -90.06 4.89 48.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -167.22 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 36.4 p-10 -78.49 -13.08 60.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.272 177.262 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 18.4 m-30 -108.6 119.02 38.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.993 176.794 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.635 HD12 ' HB3' ' A' ' 28' ' ' GLN . 33.9 pt -105.46 164.83 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 171.304 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -78.36 161.51 27.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.404 -175.623 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.1 mtpm? -52.95 -47.37 68.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 174.45 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 26.5 m -58.12 -32.54 68.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.995 -174.169 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.635 ' HB3' HD12 ' A' ' 24' ' ' ILE . 2.3 tt0 -69.86 -58.78 3.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 110.326 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.56 -42.66 44.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 178.831 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.83 -39.6 87.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.472 1.108 . . . . 0.0 109.984 -172.912 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.12 -36.6 77.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 178.402 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 60.5 mt -74.63 -17.83 60.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 -178.531 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.84 11.47 11.19 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.444 1.09 . . . . 0.0 111.054 167.879 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.491 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 26.6 t90 -61.6 133.25 55.43 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 172.161 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.442 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 33.8 t -104.63 -26.06 3.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -165.324 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.491 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 66.78 30.77 7.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 109.274 -176.097 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 31.1 t -166.03 -63.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.99 173.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.5 ttpt -102.84 102.32 12.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 -179.351 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 103.18 119.75 4.66 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.487 1.117 . . . . 0.0 111.012 -175.792 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.3 p-10 -77.2 168.7 19.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 0.744 . . . . 0.0 109.332 -174.468 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 21.7 tp -64.99 -61.16 2.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -169.026 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -52.09 -30.23 25.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 -168.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.4 tm-20 -60.49 -47.15 87.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -175.734 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 97.0 t -90.85 -37.25 9.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -171.533 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -132.46 86.5 45.14 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.505 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 148.89 35.94 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.467 1.772 . . . . 0.0 110.962 -174.392 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.7 -0.18 86.45 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 171.241 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.6 mppt? -120.73 160.98 22.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 0.757 . . . . 0.0 109.313 -167.696 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -130.26 -176.68 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.009 161.899 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 36.0 mm -86.87 143.0 12.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 170.885 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.95 171.17 39.54 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.544 1.152 . . . . 0.0 110.96 163.523 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 83.82 9.82 82.17 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.274 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -91.41 154.02 19.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 0.76 . . . . 0.0 109.267 176.904 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 93.7 t -80.65 141.97 14.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 -168.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 70.7 t80 -100.55 -23.6 14.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 111.023 -177.194 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 3.6 t 86.87 -54.03 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.972 163.301 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 70.34 131.54 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 175.236 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 70.8 mmt-85 -124.47 20.43 8.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.264 178.629 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 39.2 tt0 61.91 98.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 171.643 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 179.04 -90.72 0.08 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.504 1.127 . . . . 0.0 111.01 175.098 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . 0.469 ' NE ' ' H ' ' A' ' 61' ' ' ARG . 0.0 OUTLIER -87.02 -10.0 54.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 0.753 . . . . 0.0 110.279 -166.742 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 13.8 mt -110.63 155.54 42.0 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 148.466 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -177.63 3.59 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.52 1.8 . . . . 0.0 110.986 -177.615 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 91.5 p -146.25 159.07 43.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.958 177.067 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -160.81 165.19 30.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.257 176.318 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 82.4 p -62.2 118.91 8.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.995 -178.106 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 86.13 7.61 80.0 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.429 1.081 . . . . 0.0 111.017 173.013 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.7 ttm180 -86.71 124.14 32.65 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.482 0.754 . . . . 0.0 110.263 -178.423 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 4.8 m -122.33 157.28 32.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.115 . . . . 0.0 110.398 169.493 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 60.1 m95 -118.82 146.22 45.02 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 -173.772 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 81.7 mtp180 -138.48 146.9 42.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 110.297 173.088 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -109.57 165.36 11.72 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -172.46 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.41 ' HB2' HD11 ' A' ' 19' ' ' LEU . . . -161.5 152.95 18.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 175.416 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 41.3 m-20 -80.61 155.27 26.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 178.429 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.441 HG22 ' N ' ' A' ' 76' ' ' ASN . 10.7 mm -125.15 163.63 25.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 176.419 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . 0.441 ' N ' HG22 ' A' ' 75' ' ' ILE . 14.1 m120 81.2 -53.27 0.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 166.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 77' ' ' TYR . 1.3 t80 47.17 88.94 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 164.484 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 41.6 t -111.55 -68.51 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 177.285 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 82.4 p -173.38 176.29 2.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 110.008 -173.367 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 88.94 -158.93 28.6 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.475 1.11 . . . . 0.0 110.99 159.667 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 93.4 m-85 -71.45 -177.18 1.74 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 0.769 . . . . 0.0 111.003 179.668 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 17.5 mmm-85 -46.36 138.54 5.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 110.294 179.061 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 4.5 p30 -99.27 150.3 22.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 109.321 175.925 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -81.02 -33.67 33.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.346 -178.84 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -75.45 119.65 19.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 0.0 109.29 -169.123 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 28.4 mtt180 -146.51 168.63 20.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 110.32 -168.134 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.6 tt -145.26 138.14 26.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 109.367 -177.929 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.3 t -120.19 136.3 57.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 51.4 p90 -130.01 144.51 51.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 111.025 177.441 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 53.8 p -89.81 176.58 6.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.989 -175.895 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 23.1 m -65.94 -38.47 88.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 110.005 -177.896 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 6.7 p30 -96.38 14.28 24.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 -178.905 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 18.0 m95 69.68 52.36 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 107.994 164.202 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.5 mt -102.07 122.69 44.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.331 157.683 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 8.0 mt -118.54 139.61 45.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 109.308 -158.578 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 73.5 m-85 -142.54 140.49 31.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 111.003 176.582 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.07 163.48 12.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 -179.318 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.7 t -154.03 131.43 11.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 173.589 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 17.9 p -95.11 -9.91 32.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.144 . . . . 0.0 110.366 175.088 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -115.2 6.61 15.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 -163.689 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 53.1 t-80 58.74 73.44 0.48 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.595 178.219 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 58.23 46.93 15.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 111.029 169.366 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.18 -50.95 3.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 157.771 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 41.6 p -134.62 174.6 10.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.43 174.5 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 50.5 m-85 -140.11 153.12 46.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.997 177.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 49.6 m -142.99 132.83 24.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.418 167.858 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 14.5 ptm180 -69.25 142.42 54.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.351 -177.69 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.457 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -112.81 -21.96 5.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.278 167.459 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . 0.457 ' N ' HD13 ' A' ' 108' ' ' ILE . 1.7 ttt85 . . . . . 0 C--O 1.25 1.097 0 CA-C-O 117.002 -1.475 . . . . 0.0 110.338 172.415 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 90.9 t -80.57 127.25 39.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 -179.011 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 37.2 mm -89.89 129.99 39.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -177.77 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 32.7 p-10 -159.36 39.34 0.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 -166.812 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 82.4 p -125.51 164.54 20.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 110.38 176.258 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 64.3 m-85 -62.15 -50.97 69.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 111.008 -176.871 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 67.6 m-20 -71.13 -36.92 72.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 -178.75 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.4 -49.35 52.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.474 1.109 . . . . 0.0 110.998 -171.078 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.2 t -69.07 -40.34 80.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.486 0.757 . . . . 0.0 109.255 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.24 -37.57 72.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 109.277 179.327 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.9 -47.05 82.15 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 -178.139 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -59.85 -40.31 88.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.135 . . . . 0.0 111.02 -178.366 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.8 mt -57.2 -57.97 10.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 0.0 109.33 176.142 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.7 mm -54.85 -40.87 54.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 -175.401 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttt85 -74.3 -64.03 1.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 110.317 -169.894 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 38.3 m-85 -93.22 -6.47 47.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.969 -168.094 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mppt? 63.78 36.91 10.19 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 -179.071 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.4 ptp180 -166.03 171.4 12.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.297 169.122 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 37.5 mt -68.45 169.25 11.0 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 172.66 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 165.43 31.29 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 111.023 159.889 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -90.25 3.86 52.33 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 -166.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 17.8 p-10 -77.59 -12.19 59.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.531 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 51.8 m-85 -94.97 112.75 24.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.995 178.702 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 13.3 pt -90.01 171.87 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.247 164.658 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.9 p -95.27 173.08 7.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 0.0 110.392 178.418 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 4.6 mmmt -53.95 -48.67 70.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 0.0 109.312 174.09 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 71.3 m -59.21 -33.13 70.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.98 -169.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 48.4 mm-40 -71.93 -46.49 57.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.295 -176.905 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.33 -46.45 83.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 177.397 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.09 -40.96 95.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 0.0 109.987 -176.463 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.13 -37.31 87.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 1.1 . . . . 0.0 109.267 -179.064 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.4 mt -73.16 -15.79 61.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -178.013 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.86 6.59 18.86 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.483 1.114 . . . . 0.0 110.974 167.517 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 33.9 t90 -59.76 134.25 56.85 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.053 -1.092 . . . . 0.0 108.053 174.316 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.631 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 39.9 t -104.48 -31.69 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.305 -164.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.631 ' HB3' ' O ' ' A' ' 35' ' ' VAL . . . 81.76 -56.6 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.274 174.311 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 39.3 t -65.04 -24.88 67.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.022 174.22 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.7 ttpt -137.19 144.8 43.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.328 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 79.41 150.22 5.59 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.536 1.148 . . . . 0.0 110.976 169.546 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.8 p-10 -83.25 166.63 18.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 0.791 . . . . 0.0 109.286 172.361 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.9 tp -68.88 -57.16 5.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.336 -171.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.33 -28.66 29.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.137 . . . . 0.0 109.307 -168.542 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.0 tt0 -52.85 -54.15 38.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.14 . . . . 0.0 110.32 -179.544 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 52.8 t -96.39 -31.55 4.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 -167.212 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.43 86.26 56.67 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 174.607 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 136.88 20.98 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.435 1.755 . . . . 0.0 111.023 -176.387 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.62 23.67 41.96 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.525 1.141 . . . . 0.0 111.028 164.229 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.03 161.64 41.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 0.767 . . . . 0.0 109.298 173.761 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 19.7 m -138.85 176.82 8.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 110.016 -179.315 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 31.7 mm -82.85 132.81 30.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.24 -177.395 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -172.93 160.03 30.74 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.519 1.137 . . . . 0.0 110.974 167.381 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.35 9.42 67.08 Favored Glycine 0 CA--C 1.529 0.965 0 N-CA-C 111.004 -0.839 . . . . 0.0 111.004 -178.88 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -96.3 157.17 16.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 0.759 . . . . 0.0 109.326 178.042 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 98.7 t -80.39 146.21 7.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 -164.599 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 84.8 t80 -99.04 148.65 23.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 111.029 -175.395 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 45.0 t -79.96 84.54 5.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 109.964 -179.748 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -102.94 137.73 40.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 178.025 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 52.3 ttt180 -160.09 41.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 110.31 178.059 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 44.9 mt-10 51.24 62.61 2.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.259 175.575 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -151.0 -58.36 0.01 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 178.049 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 5.8 mmp_? -73.31 -74.56 0.17 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 0.741 . . . . 0.0 110.263 166.844 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.7 mt -108.03 154.3 41.24 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 175.621 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 179.32 6.2 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.458 1.767 . . . . 0.0 110.997 -175.731 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 46.1 t -155.62 96.78 1.8 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 174.31 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -69.28 168.5 14.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 171.389 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.9 t -61.72 112.76 2.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 109.959 -179.299 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 101.85 -8.97 56.53 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 0.0 110.989 175.129 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 41.4 ttm180 -82.98 128.83 34.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 0.767 . . . . 0.0 110.311 -178.446 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.2 m -134.74 156.29 49.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 110.389 173.758 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 59.7 m95 -119.13 141.35 48.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 108.014 -167.457 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 4.5 mpt_? -132.0 146.98 52.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.356 171.11 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -114.54 162.09 17.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.297 -172.475 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.03 152.08 29.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.271 176.239 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -71.23 152.11 43.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 -179.642 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 11.6 mm -127.02 147.25 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 167.786 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 81.0 m-20 56.29 88.09 0.05 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 174.314 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -129.67 75.77 1.68 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 111.034 176.292 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 51.9 t -107.93 -43.86 6.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 109.272 172.816 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 38.3 p -65.35 -177.03 0.36 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.961 -174.426 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -67.42 -110.99 0.02 OUTLIER Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.464 1.102 . . . . 0.0 111.048 -173.711 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 93.6 m-85 -55.51 173.77 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.764 . . . . 0.0 111.018 -176.139 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 13.0 mtm180 -71.37 143.83 50.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -158.083 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 10.1 p30 -83.31 160.24 21.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 179.67 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -92.02 -23.49 19.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 178.321 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -70.52 125.01 25.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 -169.653 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 52.7 mtp180 -137.62 155.48 49.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.147 . . . . 0.0 110.287 -170.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 5.5 tt -126.99 136.28 52.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 172.419 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.4 t -126.75 133.37 68.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -177.646 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 48.8 p90 -130.22 146.81 51.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 111.014 -178.11 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 51.8 p -90.0 176.66 6.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 110.0 -175.122 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 71.5 m -58.48 -46.97 85.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.987 176.656 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 14.4 p-10 -92.8 15.44 14.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -176.482 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 33.3 m95 71.31 46.62 0.42 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 108.025 161.739 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.8 mt -90.38 122.23 33.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 159.297 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 18.6 mt -114.72 129.66 70.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -161.118 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 63.6 m-85 -138.81 147.7 42.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.972 176.238 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.05 162.51 19.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.264 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 8.0 t -153.01 149.41 28.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.368 176.048 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 18.3 p -123.31 6.15 9.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.386 172.858 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -115.25 8.34 15.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 -167.043 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 76.4 t60 59.76 80.45 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.606 177.315 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 43.4 t80 60.33 27.75 17.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 0.0 111.011 158.706 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.36 -57.89 2.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.262 171.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.1 p -134.56 171.96 13.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.378 176.762 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 63.8 m-85 -140.07 166.5 24.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 111.03 -179.663 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 48.6 m -141.07 134.62 30.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.388 171.419 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 51.4 ttt180 -72.28 135.62 46.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.284 -178.303 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.813 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -104.69 -41.54 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.261 -178.671 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 76.9 ttt180 . . . . . 0 C--O 1.251 1.14 0 CA-C-O 116.974 -1.488 . . . . 0.0 110.339 173.987 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 29.9 m -136.54 161.25 37.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.307 -178.831 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 59.9 mt -89.84 122.67 41.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 177.547 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 38.9 p-10 -159.21 40.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 -169.279 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 60.9 p -120.25 167.96 11.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.15 . . . . 0.0 110.398 174.79 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 74.1 m-85 -63.23 -49.09 75.54 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -175.266 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 65.2 m-20 -74.01 -35.61 64.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.423 1.077 . . . . 0.0 109.33 -178.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.77 -51.55 40.09 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 -172.563 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.4 t -67.36 -40.55 84.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.512 0.772 . . . . 0.0 109.322 -178.082 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.93 -43.63 69.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.04 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -67.84 -41.96 82.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -178.69 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 22.4 t80 -66.12 -31.96 73.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 111.033 -171.931 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.25 -58.08 9.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.564 1.165 . . . . 0.0 109.271 175.475 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -62.52 -37.24 78.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 109.307 -174.388 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 26.9 ttt180 -67.36 -64.34 0.88 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.32 -172.638 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 89.3 m-85 -91.69 -7.95 48.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 110.976 -170.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.3 tttp 69.56 33.23 3.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 178.807 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 11.6 ptm180 -170.02 172.48 6.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.348 173.071 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 56.7 mt -65.68 165.53 19.27 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 171.072 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 164.11 34.1 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.526 1.803 . . . . 0.0 110.995 164.797 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -90.49 4.69 50.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 109.275 -167.191 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.2 p-10 -80.22 -7.35 58.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 179.111 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.2 m-85 -106.4 128.55 54.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.11 . . . . 0.0 110.999 175.704 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 27.7 pt -104.59 168.67 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 168.77 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -83.68 162.0 20.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.419 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.8 mttt -55.32 -38.84 69.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.307 175.782 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 38.6 m -59.84 -38.76 83.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.023 -175.706 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 16.3 mm100 -73.51 -46.16 49.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.297 -174.175 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -52.31 -46.26 65.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 173.415 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.9 -39.88 95.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 109.971 -174.204 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -62.9 -37.12 85.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 178.787 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.7 mt -73.68 -15.46 61.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -178.879 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.87 7.74 16.9 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.501 1.126 . . . . 0.0 110.993 166.307 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.7 t90 -59.83 142.91 52.51 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 173.833 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 39.0 t -128.82 133.39 66.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 109.281 171.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -75.71 -38.7 58.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.324 -173.882 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 25.7 m -58.12 -44.05 87.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.018 -177.755 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 22.0 ttpp -146.03 136.11 23.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 -173.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 97.47 119.53 3.9 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.499 1.124 . . . . 0.0 111.019 176.914 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.5 p-10 -70.19 167.35 18.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.311 177.353 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.5 tp -68.64 -58.32 4.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -168.349 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.76 -22.19 57.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 -165.508 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.7 tt0 -53.53 -52.24 60.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 110.295 176.83 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 59.5 t -99.14 -42.3 10.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 -168.785 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -127.02 86.74 58.24 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -179.547 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 158.83 41.93 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.468 1.773 . . . . 0.0 111.006 176.744 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 96.26 -2.35 63.24 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.504 1.127 . . . . 0.0 111.001 158.256 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.23 155.47 33.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 0.753 . . . . 0.0 109.262 178.585 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.2 m -110.52 -174.63 2.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 0.0 110.013 177.696 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 43.3 mm -83.63 157.58 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 109.351 174.275 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 173.27 167.44 33.1 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.523 1.139 . . . . 0.0 110.974 159.9 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.14 11.13 73.42 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 174.708 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -100.13 158.57 15.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 0.771 . . . . 0.0 109.283 179.279 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.2 t -80.19 143.67 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 -170.181 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -120.23 146.65 45.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 111.018 177.063 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 53.5 p -80.22 98.79 7.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 110.018 -172.724 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 51.5 t30 -90.42 133.64 34.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.279 166.081 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 23.9 mtm180 -123.66 22.06 9.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.292 -165.638 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 52.85 76.31 0.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 110.322 179.667 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 179.18 -56.5 0.09 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.511 1.132 . . . . 0.0 111.0 -178.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 23.3 mmt85 -74.17 -61.93 1.69 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.447 0.734 . . . . 0.0 110.314 174.08 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.6 mt -110.47 155.36 42.17 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 171.862 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 145.51 31.53 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.475 1.776 . . . . 0.0 111.015 -178.271 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 7.9 t -136.25 -165.26 1.69 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.977 -170.107 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . 67.09 -178.83 0.21 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.133 . . . . 0.0 109.328 174.094 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.8 m 61.79 31.57 18.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.015 179.175 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 79.88 12.28 83.63 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.131 . . . . 0.0 110.975 173.522 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 38.2 ttm180 -87.26 136.97 32.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 110.288 -175.321 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.2 m -131.56 158.53 40.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.392 175.851 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 57.7 m95 -130.13 138.93 50.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.12 . . . . 0.0 107.99 -173.126 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 36.4 mtt180 -130.33 151.12 51.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.329 173.454 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -104.77 162.8 12.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.261 -178.488 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.53 148.92 20.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 174.667 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -77.43 140.26 39.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 -172.22 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.436 ' O ' ' N ' ' A' ' 77' ' ' TYR . 50.5 mm -107.88 132.22 56.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 170.09 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . 0.42 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 1.5 m-80 67.0 -78.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.271 174.732 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . 0.436 ' N ' ' O ' ' A' ' 75' ' ' ILE . 51.3 t80 35.17 85.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.957 -163.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 96.0 t -107.31 -43.14 6.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 178.6 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 18.5 t -72.72 161.29 30.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 109.986 166.422 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -76.67 -114.8 0.14 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.498 1.123 . . . . 0.0 110.99 -178.095 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 90.5 m-85 52.83 -176.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 0.783 . . . . 0.0 111.003 179.022 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 22.1 mmm-85 -81.95 174.79 10.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.303 178.434 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 5.7 p-10 -51.53 148.15 5.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 176.809 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -151.43 -64.1 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.345 -179.9 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -90.7 120.8 32.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -173.891 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -124.52 154.3 40.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 110.268 -169.23 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.9 tt -127.31 131.13 50.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 161.516 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.9 t -119.89 128.01 75.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.422 1.076 . . . . 0.0 109.287 -174.843 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 53.5 p90 -130.09 144.73 51.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 111.029 -176.451 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 52.1 p -90.39 171.13 9.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.113 . . . . 0.0 109.961 -173.636 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 49.8 m -56.73 -44.88 82.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.974 176.832 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.0 p30 -100.15 25.0 7.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.307 -174.863 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 35.5 m95 71.3 54.77 0.22 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 108.008 157.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.0 mt -108.5 123.32 48.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 160.891 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 14.4 mt -114.74 131.78 65.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -163.421 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 70.4 m-85 -143.37 140.29 30.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.162 . . . . 0.0 110.972 172.666 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -107.95 161.95 14.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -178.256 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.3 t -158.2 128.3 6.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.424 176.805 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 18.4 p -95.05 -5.36 44.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 110.404 178.118 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -115.12 15.0 17.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -161.228 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 57.3 t-80 60.38 66.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.572 172.903 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.8 m-85 54.76 45.65 26.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 169.877 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.3 -53.33 3.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.293 162.591 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.8 p -131.76 172.17 12.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.427 173.892 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -137.88 153.36 49.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.981 179.797 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 91.1 m -139.67 134.59 32.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.394 172.442 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 38.8 ptt180 -64.81 146.95 54.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.321 -178.855 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.824 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -104.24 -40.36 6.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.15 . . . . 0.0 109.314 170.739 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 2.4 ptm180 . . . . . 0 C--O 1.251 1.138 0 CA-C-O 116.997 -1.477 . . . . 0.0 110.271 170.733 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 14.7 p -153.59 147.0 14.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.351 179.634 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 81.0 mt -89.85 111.1 22.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 176.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 39.7 p-10 -158.95 39.77 0.22 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 0.0 109.292 -172.594 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 75.6 p -122.7 166.75 14.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.375 173.507 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 63.3 m-85 -60.46 -49.6 76.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 -178.445 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -71.72 -39.55 70.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.269 -176.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.66 -50.94 51.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.504 1.128 . . . . 0.0 110.976 -173.259 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.5 t -65.96 -40.36 87.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 0.754 . . . . 0.0 109.272 -179.087 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.8 -43.44 72.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 -179.892 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.72 -39.67 88.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -176.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 25.5 t80 -70.03 -34.28 73.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 -173.598 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.3 mt -56.74 -58.11 9.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 172.078 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.1 mm -54.29 -43.05 60.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -175.339 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 ttt85 -70.99 -66.02 0.66 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.241 -171.425 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 87.0 m-85 -92.12 -6.3 51.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.11 . . . . 0.0 110.988 -167.313 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 60.4 mttp 62.48 40.46 10.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 109.321 178.452 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.9 ptt180 -165.24 175.89 8.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.11 . . . . 0.0 110.328 168.927 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 52.0 mt -70.94 162.71 70.58 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.28 168.228 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.03 166.83 28.35 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.485 1.782 . . . . 0.0 110.96 165.22 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.8 t70 -86.98 1.44 52.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.252 -167.371 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 28.2 p-10 -81.09 -4.11 54.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 109.285 -179.631 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -111.85 116.67 31.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 111.019 172.337 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.712 HD12 ' HB3' ' A' ' 28' ' ' GLN . 38.3 pt -103.04 172.12 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.346 167.787 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -88.2 167.59 13.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.412 -177.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.6 mtmp? -56.34 -51.42 68.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.5 m -56.02 -30.98 62.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 110.035 -171.654 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.712 ' HB3' HD12 ' A' ' 24' ' ' ILE . 2.4 tt0 -69.0 -59.47 3.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 110.313 179.453 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.96 -40.64 61.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.299 -179.572 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.43 -40.27 89.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.006 -173.379 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.12 -36.98 76.14 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.331 179.484 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 52.7 mt -75.23 -19.3 59.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 -176.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.46 22.18 5.22 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 168.906 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.402 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 26.3 t90 -72.7 132.63 43.91 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 168.511 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.6 t -104.31 -21.37 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -162.312 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.402 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 60.45 38.92 18.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.115 . . . . 0.0 109.274 -177.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 34.0 m -159.67 -51.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.951 179.639 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.49 157.0 47.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 171.278 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 73.63 108.89 0.07 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.501 1.126 . . . . 0.0 111.024 -171.914 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.7 p-10 -65.42 165.42 11.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 0.757 . . . . 0.0 109.315 -176.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.3 tp -65.18 -58.12 6.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -170.026 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.18 -30.78 17.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -169.369 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 39.6 tt0 -55.58 -49.4 72.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 110.359 -178.176 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 92.1 t -90.92 -41.33 13.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -171.232 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.08 86.78 50.43 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.25 -178.486 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 155.21 42.7 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.533 1.807 . . . . 0.0 110.961 -175.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.91 3.92 81.58 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.503 1.127 . . . . 0.0 110.984 176.69 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -135.72 119.25 16.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 0.785 . . . . 0.0 109.311 -162.038 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -101.24 -176.87 3.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.994 167.755 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.2 mm -91.74 141.89 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 171.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -178.85 169.46 40.9 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.511 1.132 . . . . 0.0 110.987 170.29 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 84.18 10.44 80.38 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 -174.829 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 24.8 m-20 -82.16 147.23 29.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 0.763 . . . . 0.0 109.312 175.077 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 43.6 t -80.91 137.79 20.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 179.012 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -119.75 -38.65 2.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 179.508 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.0 t 73.72 139.63 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.95 165.531 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 5.7 t30 -163.03 94.82 0.85 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.285 169.638 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 99.8 mtt180 -78.68 -30.13 45.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.328 172.646 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 34.8 tt0 -162.21 128.82 3.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 175.073 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 173.38 -98.08 0.12 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.485 1.116 . . . . 0.0 111.009 174.255 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 79.3 mmt-85 -100.79 -44.0 5.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 0.768 . . . . 0.0 110.31 -177.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 9.7 mt -92.98 157.3 39.45 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.263 -176.282 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 174.48 12.72 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.477 1.778 . . . . 0.0 110.973 -178.624 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 24.1 m -151.45 159.41 44.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.026 -170.703 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -155.98 169.29 24.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 109.291 -179.328 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.9 t -60.54 105.49 0.44 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.997 -172.207 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 80.92 17.89 71.34 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.534 1.146 . . . . 0.0 110.993 170.689 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 35.2 ttp180 -90.76 140.52 29.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 0.763 . . . . 0.0 110.294 179.602 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.8 m -113.52 163.55 14.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 110.348 -177.241 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 71.1 m95 -127.56 135.41 50.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 107.963 172.819 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 79.9 mtp180 -131.99 147.35 52.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 -178.006 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -116.52 163.22 16.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.271 -171.797 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.99 152.58 28.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 176.832 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 68.3 m-20 -75.61 144.71 41.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.147 . . . . 0.0 109.261 -178.033 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 9.1 mm -122.21 150.49 25.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.293 172.904 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 41.9 m-80 64.42 120.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -176.92 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -165.98 106.71 0.71 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 110.999 -174.852 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 92.5 t -107.96 -58.79 3.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 158.69 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 32.7 p -167.44 144.84 4.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 110.013 177.861 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 142.48 -169.61 25.42 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.491 1.119 . . . . 0.0 111.013 174.903 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 93.1 m-85 -89.66 173.68 8.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 0.757 . . . . 0.0 110.998 177.325 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 2.7 mmp_? -77.76 133.67 38.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.327 -152.378 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 16.9 p30 -98.98 165.0 11.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.347 -165.852 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -96.1 -4.13 43.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.1 . . . . 0.0 109.288 -176.921 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -85.39 104.75 15.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 -178.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 95.7 mtt180 -139.68 157.35 45.91 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 110.28 -164.43 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.4 tp -116.59 129.29 56.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 176.462 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.9 t -122.5 119.23 57.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.337 -174.135 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 48.1 p90 -130.13 152.26 49.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 111.034 -169.814 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 60.1 p -92.38 174.19 7.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.981 -176.707 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.0 m -59.63 -42.99 93.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 -177.557 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.9 p-10 -95.15 17.37 14.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -176.028 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.6 m95 68.94 55.74 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 107.993 165.911 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -102.06 121.58 42.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 0.0 109.248 157.287 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 3.5 mt -114.52 138.25 45.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -156.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 60.6 m-85 -141.78 141.21 33.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.981 173.201 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.33 162.65 12.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -179.776 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 2.8 t -156.64 144.36 19.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.398 173.811 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 67.3 p -116.97 -1.13 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.379 171.912 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -115.72 32.05 6.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -164.891 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . 0.458 ' C ' ' CG ' ' A' ' 102' ' ' TYR . 7.9 t-80 66.99 52.97 0.85 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.569 172.897 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.458 ' CG ' ' C ' ' A' ' 101' ' ' HIS . 1.2 p90 29.09 63.55 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 111.006 -171.109 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.25 -50.85 3.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 164.483 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.8 p -131.45 165.73 22.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.415 173.178 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.2 m-85 -140.33 160.73 39.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 111.014 -162.044 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 55.0 m -141.66 132.43 25.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.375 170.264 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 64.5 ttt180 -74.59 129.11 37.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 110.278 178.885 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.455 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -113.0 -22.84 4.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.27 177.539 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . 0.455 ' N ' HD13 ' A' ' 108' ' ' ILE . 46.8 tpt85 . . . . . 0 C--O 1.25 1.112 0 CA-C-O 116.972 -1.49 . . . . 0.0 110.298 176.567 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 7.3 m -95.82 158.64 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -178.304 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 70.4 mt -89.89 116.67 31.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.424 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -158.94 41.34 0.23 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -167.865 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.4 p -120.7 162.57 19.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 110.44 169.056 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 67.9 m-85 -62.49 -47.13 85.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 111.021 -176.774 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -69.54 -40.51 76.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 179.031 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.84 -53.42 30.96 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.477 1.111 . . . . 0.0 110.97 -170.445 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.8 t -64.5 -40.68 89.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 0.762 . . . . 0.0 109.326 -178.871 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.15 -42.72 77.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.528 1.143 . . . . 0.0 109.324 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.85 -39.64 87.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -178.107 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 28.3 t80 -70.08 -33.78 72.33 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 110.96 -173.287 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.8 mt -56.54 -57.71 11.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 171.727 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.4 mm -54.75 -43.5 66.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 109.293 -176.03 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.8 ttt-85 -72.47 -63.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 -168.545 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 4.9 m-30 -89.59 -11.8 41.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 -170.196 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 28.0 ttmt 69.01 38.68 1.93 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.491 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 20.7 ptt-85 -169.11 172.8 7.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.286 172.854 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 55.7 mt -72.04 164.68 56.91 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 170.823 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 166.72 28.61 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.48 1.779 . . . . 0.0 111.033 164.321 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -89.98 4.13 51.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 -167.251 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 37.0 p-10 -81.23 -5.13 57.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.316 178.6 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.2 m-85 -111.74 119.51 38.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.976 174.78 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.543 HD12 ' HB3' ' A' ' 28' ' ' GLN . 38.6 pt -104.94 167.77 2.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 166.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.02 162.98 22.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.412 -174.929 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 80.8 mttt -55.52 -47.74 75.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 176.799 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.4 m -58.8 -30.8 67.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.974 -175.462 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.543 ' HB3' HD12 ' A' ' 24' ' ' ILE . 1.4 tt0 -70.86 -58.92 3.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 -179.604 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -48.35 -44.06 34.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 177.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.26 -39.86 89.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.967 -172.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.81 -36.4 81.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 109.303 178.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 56.5 mt -73.14 -18.63 61.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.432 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.96 13.63 9.11 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.489 1.118 . . . . 0.0 110.995 167.054 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 23.9 t90 -61.98 143.03 57.11 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 168.696 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 40.0 t -121.95 139.82 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 171.375 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -89.17 53.08 2.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -168.544 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 4.0 p -176.69 -49.09 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.966 -179.048 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.5 mptt -110.72 145.33 38.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.267 175.462 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 76.09 133.75 0.47 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.477 1.111 . . . . 0.0 111.009 178.335 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 13.6 p-10 -83.68 164.61 19.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 0.741 . . . . 0.0 109.3 -178.323 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.2 tp -73.05 -57.2 4.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -169.412 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.65 -30.11 20.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -168.148 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 15.7 tp10 -55.61 -51.95 65.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.268 -178.606 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 91.7 t -92.4 -34.51 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 -168.382 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.81 86.49 48.06 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 177.84 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 153.48 41.84 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.444 1.76 . . . . 0.0 110.955 -174.858 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.06 2.09 70.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.975 176.071 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 9.7 mptt -131.11 133.02 45.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 0.787 . . . . 0.0 109.284 -161.841 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -108.25 -173.32 2.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 110.038 169.018 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 39.2 mm -88.74 145.39 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.328 169.227 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 177.7 168.77 37.81 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.548 1.155 . . . . 0.0 111.006 162.826 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.8 10.76 71.98 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 111.006 -0.837 . . . . 0.0 111.006 177.482 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -99.39 157.14 16.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 0.78 . . . . 0.0 109.28 179.32 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 98.4 t -80.25 143.5 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.159 . . . . 0.0 109.314 -173.902 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -117.38 147.03 43.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.482 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 31.1 t -70.52 99.03 1.55 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 110.046 -171.478 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 28.5 t-20 -83.12 -39.9 20.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 176.159 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 81.5 mtp180 -60.83 -45.42 94.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.095 . . . . 0.0 110.342 -170.909 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 17.9 tt0 -105.73 38.87 1.89 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.294 173.899 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -107.4 -103.26 2.86 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.535 1.147 . . . . 0.0 110.976 -172.713 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -175.54 -44.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 0.755 . . . . 0.0 110.3 -158.008 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt -84.73 156.03 61.64 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.57 1.169 . . . . 0.0 109.293 -178.25 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -177.78 3.71 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.543 1.812 . . . . 0.0 110.997 -177.148 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 33.1 t -158.52 107.45 1.97 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.986 174.1 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -70.96 174.03 6.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 167.609 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 45.5 t -58.58 109.2 0.75 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 110.003 -177.864 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 86.15 15.95 63.74 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 171.784 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 42.8 ttm180 -88.15 108.88 19.49 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 0.745 . . . . 0.0 110.283 175.336 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.1 m -95.02 161.71 14.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 174.641 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 74.3 m95 -128.36 138.69 52.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 107.996 178.286 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 33.5 mtt180 -131.27 151.21 51.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 110.305 173.716 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 14.0 pt-20 -111.19 162.8 14.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 110.292 -177.625 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -156.75 150.2 24.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.27 174.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -73.88 148.11 42.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -176.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.428 ' O ' ' CB ' ' A' ' 76' ' ' ASN . 11.3 mm -123.04 155.0 28.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.242 169.752 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . 0.428 ' CB ' ' O ' ' A' ' 75' ' ' ILE . 9.0 m120 80.17 -53.11 0.37 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 174.018 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 15.3 t80 52.56 89.07 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 178.208 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 54.2 t -107.38 -36.43 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.27 174.783 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 1.4 p 82.34 156.71 0.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.003 165.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 78.94 154.03 7.71 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 -157.694 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 98.0 m-85 46.57 -178.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 0.725 . . . . 0.0 110.997 -164.114 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 38.5 mmm-85 -85.34 149.79 25.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 176.203 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 12.3 p30 -66.4 158.86 28.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.861 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -147.2 -56.96 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.279 -176.892 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -68.39 118.2 11.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 178.04 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 60.9 mtm180 -141.98 150.78 41.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -164.097 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 6.5 tp -106.51 132.83 52.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 164.393 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 6.0 t -126.88 118.49 50.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 109.327 -174.316 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -130.1 149.85 51.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.431 1.082 . . . . 0.0 111.003 -168.499 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -90.23 172.71 8.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.136 . . . . 0.0 109.98 -172.461 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 71.0 m -54.87 -50.28 69.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.019 176.783 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 21.1 p-10 -94.93 20.15 9.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.253 -174.337 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 26.2 m95 72.05 47.5 0.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.162 . . . . 0.0 108.043 157.268 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.9 mp -96.32 122.83 39.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.304 157.068 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . 0.465 HD12 ' CB ' ' A' ' 109' ' ' ARG . 38.3 mt -110.26 139.42 33.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -161.913 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 66.0 m-85 -140.36 159.83 41.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 110.994 169.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.06 162.44 19.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 178.562 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.1 t -157.88 137.63 12.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.419 172.42 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 33.6 p -109.03 -6.79 15.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 110.424 169.4 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -115.64 33.41 5.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.255 -155.114 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . 0.452 ' C ' ' CD1' ' A' ' 102' ' ' TYR . 13.8 t-80 65.85 52.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.618 172.491 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.452 ' CD1' ' C ' ' A' ' 101' ' ' HIS . 19.0 p90 28.5 56.28 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 111.006 -171.255 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -93.69 -45.1 7.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 168.157 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 26.1 p -133.86 170.34 15.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 110.402 168.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.7 m-85 -140.07 162.04 36.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 -178.33 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 54.6 m -137.1 132.78 34.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.383 173.802 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 53.1 ttt-85 -77.27 127.13 32.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 179.85 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.816 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -105.49 -41.49 6.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 -173.046 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . 0.465 ' CB ' HD12 ' A' ' 95' ' ' ILE . 9.7 tpt180 . . . . . 0 C--O 1.25 1.121 0 CA-C-O 117.0 -1.476 . . . . 0.0 110.254 173.698 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 14.4 p -153.85 146.77 14.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 179.879 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 83.2 mt -89.9 113.34 25.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 175.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.5 p-10 -159.11 36.81 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.248 -175.446 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 38.8 p -118.12 167.64 11.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.414 175.538 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.7 m-85 -64.06 -55.0 25.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.943 -169.158 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -72.08 -24.93 61.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.281 -176.259 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -79.17 -52.04 5.06 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.536 1.147 . . . . 0.0 110.998 -171.804 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 61.7 t -61.48 -39.62 83.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 0.74 . . . . 0.0 109.29 175.765 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.25 -43.64 83.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.13 . . . . 0.0 109.274 179.131 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -64.88 -41.31 95.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 109.28 -179.238 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 24.6 t80 -67.81 -33.77 75.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 111.046 -172.806 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.2 mt -58.16 -58.99 6.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 172.149 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.0 mm -54.72 -41.73 57.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.251 -174.767 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.4 ttm180 -73.76 -65.5 0.82 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 -170.117 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 87.8 m-85 -91.36 -8.36 48.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 111.011 -167.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 70.7 tttt 67.9 38.29 2.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 176.262 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.0 ptt180 -165.27 175.49 9.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 170.85 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 53.6 mt -73.47 164.26 62.36 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 109.266 166.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 166.79 28.47 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.518 1.799 . . . . 0.0 111.032 164.48 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -87.47 3.85 45.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.113 . . . . 0.0 109.276 -167.554 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.1 p-10 -81.0 -4.96 56.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 178.913 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -114.87 119.92 38.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.959 174.694 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.8 pt -105.05 167.96 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 164.664 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -84.22 165.89 18.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.393 -177.252 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.5 mttt -54.62 -42.44 71.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 176.756 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 37.3 m -60.24 -37.64 81.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 110.001 -174.58 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 17.0 mm100 -75.05 -45.04 44.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.257 -174.814 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.13 -48.75 61.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 172.755 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.29 -41.36 96.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.01 -173.873 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.95 -38.97 90.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 -177.277 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 36.9 mt -69.29 -24.57 63.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.919 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.73 36.1 1.31 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.502 1.126 . . . . 0.0 110.992 172.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 22.5 t90 -85.23 133.55 34.17 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.016 -1.105 . . . . 0.0 108.016 173.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.61 ' O ' ' HB3' ' A' ' 36' ' ' ALA . 13.8 t -105.02 -26.93 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.275 -167.402 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.61 ' HB3' ' O ' ' A' ' 35' ' ' VAL . . . 74.66 -65.61 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -171.063 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 32.9 t -59.55 -50.82 72.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.024 -171.752 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 39.6 mmtm -97.0 -79.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 -170.588 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -80.67 151.21 32.09 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.539 1.149 . . . . 0.0 111.027 -170.609 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.7 p-10 -85.38 170.66 12.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 0.752 . . . . 0.0 109.265 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 17.5 tp -74.06 -59.34 2.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -167.105 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.16 -25.28 31.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 -167.756 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 42.8 tt0 -51.16 -60.15 3.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.269 177.891 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.7 p -99.82 -24.11 4.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 109.303 -165.063 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.81 85.87 56.77 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 172.871 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 152.68 40.92 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.535 1.808 . . . . 0.0 110.974 -174.729 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 71.95 9.45 71.06 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.457 1.098 . . . . 0.0 110.947 174.616 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 8.2 mptt -131.43 134.49 46.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 0.772 . . . . 0.0 109.249 -162.456 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -115.53 -176.57 2.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.002 168.342 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 34.0 mm -85.47 140.64 15.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 171.871 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -177.31 168.72 40.6 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 165.259 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 85.56 7.9 81.3 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -96.94 161.55 13.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 0.79 . . . . 0.0 109.316 -179.078 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 26.9 t -80.9 139.63 17.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -173.313 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -110.14 -24.04 10.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 110.958 173.26 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 3.0 m 76.29 136.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.968 167.509 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 64.8 t30 -142.53 150.7 40.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 -178.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 37.3 ptt180 -145.41 26.0 1.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.249 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER 63.47 112.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 -170.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 171.74 -42.32 0.18 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.0 110.983 -175.889 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 4.9 mmp_? -115.83 -53.02 2.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 0.754 . . . . 0.0 110.279 170.293 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 4.9 mt -110.51 155.58 41.85 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 -177.897 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -175.71 2.5 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.47 1.774 . . . . 0.0 111.016 -177.205 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 20.0 m 62.85 97.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 110.047 166.876 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -139.53 -176.96 4.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.287 -176.133 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 99.1 p 51.94 59.61 4.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.988 173.422 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 128.3 -15.88 6.06 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.563 1.165 . . . . 0.0 110.976 176.607 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.4 tpm_? -110.23 126.44 54.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 0.746 . . . . 0.0 110.275 175.026 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 5.0 m -99.66 159.35 15.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.386 -175.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 49.0 m95 -128.04 133.23 49.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 107.995 -179.491 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 37.6 mmm-85 -122.07 140.14 52.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 110.236 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -113.02 163.61 14.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.268 -173.21 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.2 150.03 26.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.284 175.216 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 48.7 m-20 -76.36 146.89 38.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.275 -174.305 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.0 mm -124.78 128.92 73.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 0.0 109.334 175.154 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.5 m-80 50.51 63.2 2.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.11 . . . . 0.0 109.321 177.774 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -168.14 99.6 0.44 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.981 172.777 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 42.3 t -107.87 -55.46 5.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 -179.861 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 86.6 p -112.49 164.94 12.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.977 -167.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 79.0 -121.82 5.66 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.499 1.125 . . . . 0.0 111.028 170.295 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 62.1 m-85 -78.97 173.65 12.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 0.766 . . . . 0.0 111.005 -170.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 11.0 mmp_? -76.24 158.79 31.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.286 -172.683 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 11.4 p30 -64.36 159.66 20.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -176.81 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -155.58 -47.1 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.108 . . . . 0.0 109.307 179.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -74.74 119.23 18.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.286 163.626 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 37.7 mtp180 -146.58 165.78 28.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -171.304 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.6 tt -136.33 139.47 42.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.0 t -124.86 132.8 70.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 0.0 109.316 -176.751 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -130.28 148.2 52.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.99 178.437 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 42.3 p -89.72 -179.14 5.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.983 -173.46 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.4 m -70.01 -33.66 72.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.026 -177.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 24.0 p30 -102.23 16.88 24.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -179.794 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 18.7 m95 69.82 55.15 0.35 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 166.149 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.6 mt -99.96 123.17 43.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.267 157.163 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 9.6 mt -114.24 134.87 55.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -161.556 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 64.9 m-85 -142.49 141.64 32.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 110.959 174.347 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.8 ptmm? -103.03 159.82 15.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.285 178.424 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.6 t -153.18 136.35 15.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 110.405 173.472 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 23.8 p -96.62 -11.83 24.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.4 175.776 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -115.39 10.83 15.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.314 -157.298 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 53.4 t-80 59.86 72.1 0.54 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.568 1.167 . . . . 0.0 109.605 176.789 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 59.32 40.43 21.2 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 110.956 165.149 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.53 -58.66 1.85 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 162.446 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 14.9 p -131.16 168.75 16.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 110.418 176.156 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 71.1 m-85 -140.15 160.13 40.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 111.042 -172.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 52.5 m -138.01 131.81 31.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 110.387 172.725 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 8.4 tmm_? -71.89 136.07 46.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.169 . . . . 0.0 110.296 -179.024 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.793 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -115.93 -38.21 2.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 174.608 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.09 0 CA-C-O 116.941 -1.504 . . . . 0.0 110.325 162.284 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 8.1 m -86.77 160.19 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.365 -179.507 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 41.0 mm -89.97 116.03 30.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 0.0 109.296 179.496 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 26.6 p-10 -159.11 41.36 0.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -170.22 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 76.6 p -123.18 165.63 16.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.374 170.699 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 77.2 m-85 -62.42 -48.54 79.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 111.001 -175.336 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 62.0 m-20 -73.79 -34.57 64.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.283 -178.394 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.37 -53.63 24.22 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.532 1.145 . . . . 0.0 110.99 -173.445 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 62.8 t -65.46 -39.17 84.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 0.792 . . . . 0.0 109.307 -177.843 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.19 -45.27 65.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 178.616 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -70.84 -39.14 73.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -177.407 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 22.1 t80 -64.97 -32.47 74.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 110.993 -173.757 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.73 -57.32 12.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.451 1.094 . . . . 0.0 109.281 176.203 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -58.94 -39.0 76.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -176.258 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 24.3 ttt-85 -68.79 -64.45 0.86 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 110.296 -171.172 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 82.6 m-85 -90.98 -7.78 51.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.972 -170.769 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 38.8 tttp 67.59 34.05 4.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.296 179.182 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 11.1 ptt180 -169.16 176.89 5.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 172.558 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.9 mt -68.35 164.97 38.58 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.324 168.583 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 164.8 32.71 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.406 1.74 . . . . 0.0 111.041 164.336 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 28.7 t70 -90.12 5.84 45.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -167.13 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 40.3 p-10 -81.24 -5.05 57.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 175.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 19.6 m-85 -111.69 123.47 50.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 111.024 171.86 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.738 HD12 ' HB3' ' A' ' 28' ' ' GLN . 35.1 pt -107.72 171.18 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.329 164.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -84.7 164.92 18.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.392 -173.891 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 80.4 mttt -57.51 -46.49 83.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 177.103 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 70.1 m -57.72 -30.33 65.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 110.017 -174.186 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.738 ' HB3' HD12 ' A' ' 24' ' ' ILE . 2.3 tt0 -72.0 -58.16 3.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 110.276 -178.656 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.12 -42.75 40.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 177.256 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.19 -39.2 89.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -173.086 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.57 -36.6 78.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 177.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 69.0 mt -74.9 -15.37 60.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 0.0 109.34 -178.284 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 115.16 9.2 13.63 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 166.26 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.455 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 24.1 t90 -59.99 139.09 57.66 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 171.056 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 25.5 t -104.2 -32.62 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 109.336 -160.334 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.455 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 66.24 33.67 7.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.438 1.086 . . . . 0.0 109.32 176.133 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 32.6 t -161.38 -57.62 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.99 177.119 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.72 -73.2 0.59 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.329 -178.19 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -71.0 151.18 48.68 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.444 1.09 . . . . 0.0 110.992 -173.817 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.5 p-10 -88.49 168.44 12.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 0.763 . . . . 0.0 109.3 176.829 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.1 tp -69.79 -57.29 5.28 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.277 -168.896 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.87 -24.82 62.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.275 -167.284 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 37.6 tt0 -58.12 -48.47 80.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.787 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 86.9 t -94.62 -43.15 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.323 -168.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -136.68 86.65 21.95 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.148 . . . . 0.0 109.312 -175.067 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 170.03 21.32 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.497 1.788 . . . . 0.0 110.991 -172.925 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 96.53 -7.67 66.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.474 1.109 . . . . 0.0 110.954 152.721 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.435 ' HG2' ' N ' ' A' ' 49' ' ' SER . 0.0 OUTLIER -155.83 164.85 38.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 0.745 . . . . 0.0 109.282 -166.2 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . 0.435 ' N ' ' HG2' ' A' ' 48' ' ' LYS . 66.4 m -118.09 174.34 6.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.013 -177.208 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 38.9 mm -78.0 148.58 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.247 171.377 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 175.81 168.01 35.55 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.534 1.146 . . . . 0.0 110.975 164.631 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.79 11.95 69.79 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 177.684 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -97.25 163.6 12.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.769 . . . . 0.0 109.287 176.154 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 93.1 t -80.36 145.29 9.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.161 . . . . 0.0 109.36 -169.877 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 71.9 t80 -95.99 147.15 24.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.996 -177.208 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 34.3 p -75.74 80.01 2.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 110.01 179.275 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 27.3 t-20 -76.46 -36.62 57.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 178.169 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 33.4 mtp-105 -61.56 122.12 14.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.297 179.789 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 4.5 mp0 51.02 36.65 15.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.308 -175.409 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -95.23 -91.64 1.73 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.532 1.145 . . . . 0.0 111.025 -173.696 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.21 -47.02 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 0.743 . . . . 0.0 110.305 -170.009 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt -86.82 155.23 55.91 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.885 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -179.45 4.99 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.509 1.794 . . . . 0.0 111.015 -176.3 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 13.0 p -160.48 108.56 1.62 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 173.401 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -77.35 168.84 19.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 171.326 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 43.5 t -61.72 112.39 2.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.001 179.752 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 104.59 -8.93 47.97 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.483 1.114 . . . . 0.0 111.021 174.884 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 41.7 ttm180 -84.78 125.97 33.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 0.768 . . . . 0.0 110.299 178.906 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 6.9 m -123.5 159.05 29.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.42 170.473 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 62.7 m95 -119.14 147.2 44.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 108.001 -174.591 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 84.7 mtt-85 -135.94 149.5 48.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 171.647 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.8 pt-20 -115.24 159.2 21.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.288 -174.314 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -155.14 150.96 27.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 176.701 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 50.8 m-20 -78.7 143.25 36.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -175.421 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.9 mm -122.77 130.25 74.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.275 170.321 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 52.11 80.58 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 175.812 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 43.7 t80 -156.41 86.16 1.01 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.979 -174.047 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 58.1 t -107.74 -43.57 6.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -178.368 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 24.9 t -66.61 179.53 1.03 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.022 -178.419 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -77.82 -136.46 0.94 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.488 1.117 . . . . 0.0 111.016 -172.488 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 97.7 m-85 48.55 -176.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 0.0 111.01 -168.151 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 13.1 mmp_? -89.2 148.52 23.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 110.324 173.942 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 8.8 p30 -65.47 147.08 54.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 179.836 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -134.39 -52.2 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.326 178.251 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.02 114.99 5.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.309 174.325 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 63.6 mtm-85 -140.73 157.27 45.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.319 -172.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.1 tt -118.11 135.01 54.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 168.307 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 7.3 t -124.28 130.26 73.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.326 -174.038 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.3 p90 -130.28 147.14 51.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 111.0 -175.617 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 63.4 p -89.94 172.91 8.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.026 -175.756 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 14.7 m -57.07 -45.76 83.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 109.995 178.293 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 19.1 p-10 -95.34 20.54 9.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -175.731 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 23.3 m95 69.22 54.88 0.42 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 108.018 161.41 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.0 mt -104.0 122.35 45.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 109.282 160.765 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 19.0 mt -111.47 132.87 58.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -159.523 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 75.1 m-85 -140.04 153.14 46.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 110.951 174.211 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.0 pttm -117.66 158.91 23.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.339 178.527 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.8 t -150.35 144.43 25.49 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 1.101 . . . . 0.0 110.423 170.708 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 60.4 p -126.31 9.28 7.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.393 168.617 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -115.57 30.4 7.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 -170.287 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . 0.458 ' O ' ' C ' ' A' ' 102' ' ' TYR . 7.4 t-80 68.02 51.34 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.617 174.316 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.458 ' C ' ' O ' ' A' ' 101' ' ' HIS . 5.9 p90 29.84 57.63 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 111.006 -172.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -97.97 -44.7 6.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 167.729 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 28.0 p -135.46 169.62 17.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 110.351 169.514 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 66.1 m-85 -140.14 157.66 45.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 -171.406 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 86.3 m -133.32 134.21 43.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.358 176.17 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 56.0 ttt-85 -77.36 130.28 36.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.31 -176.726 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.818 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -103.64 -39.83 6.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.346 -176.756 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 10.0 ttm-85 . . . . . 0 C--O 1.25 1.099 0 CA-C-O 116.982 -1.485 . . . . 0.0 110.251 169.324 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 36.0 m -135.26 166.61 27.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 179.807 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 58.8 mt -89.73 141.11 14.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 176.533 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 46.1 p-10 -159.4 38.17 0.2 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 109.288 -179.355 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 30.1 p -110.7 171.77 7.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -172.188 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 68.0 m-85 -65.78 -49.66 67.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.945 -179.324 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 64.0 m-20 -71.93 -34.08 68.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 -176.628 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.21 -50.6 9.98 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.454 1.096 . . . . 0.0 110.997 -172.084 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 56.4 t -59.17 -41.47 83.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.562 0.801 . . . . 0.0 109.293 175.588 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.17 -36.23 70.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.335 -176.348 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.49 -48.11 70.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -178.495 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 -62.78 -34.3 76.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.975 -170.838 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -55.32 -55.23 33.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.285 177.717 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.4 mm -60.09 -43.4 92.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.138 . . . . 0.0 109.316 179.181 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttt85 -64.67 -63.87 1.01 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 -165.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 27.7 m-85 -98.79 -0.59 42.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.978 -171.326 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.1 tmtp? 73.54 29.04 1.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 109.352 175.528 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 22.2 ptt-85 -170.57 173.07 5.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 177.055 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.6 mt -61.95 164.98 8.91 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 175.773 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 167.14 27.71 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.512 1.796 . . . . 0.0 111.029 166.664 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 34.1 t70 -89.17 5.56 44.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -168.205 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 44.0 p-10 -79.29 -9.78 59.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.324 177.402 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.9 m-85 -112.67 125.48 54.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 177.591 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 29.5 pt -105.69 167.89 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 166.734 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.99 162.34 21.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 110.385 179.54 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 21.7 mtpp -53.33 -41.98 66.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 174.746 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.7 m -59.02 -38.04 78.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.163 . . . . 0.0 110.021 -174.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 37.5 mm-40 -73.57 -46.39 47.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 110.292 -174.345 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -53.37 -44.92 68.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.168 . . . . 0.0 109.268 174.351 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.6 -39.69 88.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.995 -173.059 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.79 -37.56 79.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.143 . . . . 0.0 109.33 178.327 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 43.9 mt -73.94 -20.34 60.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 -178.502 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.94 15.24 8.01 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.521 1.138 . . . . 0.0 110.993 167.501 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 22.3 t90 -59.78 143.86 49.92 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 166.295 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.5 t -127.11 142.45 43.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.294 170.068 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -86.43 54.92 3.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -178.321 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 38.1 m -165.54 -55.03 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 1.169 . . . . 0.0 110.012 -176.029 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 99.2 mttt -130.03 155.72 45.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.283 176.691 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 74.94 106.19 0.09 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.162 . . . . 0.0 111.031 -177.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.9 p-10 -64.81 165.1 11.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 0.773 . . . . 0.0 109.222 -179.557 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.0 tp -66.67 -57.56 6.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 -168.784 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.69 -26.92 47.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 -167.881 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 42.2 tt0 -56.27 -50.15 72.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.592 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 57.8 t -96.79 -35.58 5.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.263 -167.795 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -127.94 86.13 58.93 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 175.344 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 138.23 22.68 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.46 1.769 . . . . 0.0 110.987 -176.631 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 86.23 22.27 48.88 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 163.932 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.03 155.78 34.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 0.756 . . . . 0.0 109.326 172.559 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.0 m -116.11 -172.04 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.98 178.005 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 40.1 mm -84.13 147.55 5.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 172.917 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.76 165.6 34.25 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.514 1.133 . . . . 0.0 110.993 162.465 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.25 10.15 75.01 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 177.394 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -97.67 161.09 13.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.484 0.755 . . . . 0.0 109.281 177.899 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 23.1 t -80.54 148.11 5.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.313 -162.305 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . 0.507 ' CD1' HG11 ' A' ' 88' ' ' VAL . 31.7 t80 -85.49 -13.02 50.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 111.023 -160.661 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 10.4 t 59.32 81.39 0.17 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 0.0 110.057 -168.145 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 20.7 m120 -76.45 -178.4 4.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 171.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 32.7 ttp180 79.15 51.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 110.299 169.906 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 34.2 tt0 -128.03 -54.37 1.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.578 1.174 . . . . 0.0 110.316 157.442 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 147.87 70.41 0.01 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.524 1.14 . . . . 0.0 111.047 174.565 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 45.4 mmt-85 -132.34 -69.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 0.773 . . . . 0.0 110.31 179.594 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.9 mt -110.15 153.49 43.25 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 109.289 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 107.13 2.41 Favored 'Trans proline' 0 C--N 1.361 1.206 0 O-C-N 124.447 1.762 . . . . 0.0 111.04 -175.248 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 35.1 t -101.02 160.78 14.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.132 . . . . 0.0 109.982 170.622 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -159.99 172.96 16.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 0.0 109.294 -177.105 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 49.5 m -61.54 104.12 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 109.95 177.447 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 108.53 -15.27 35.28 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.507 1.129 . . . . 0.0 111.003 176.798 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 53.3 ttp180 -108.93 107.92 18.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 0.76 . . . . 0.0 110.328 -179.338 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.8 m -123.21 154.66 38.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.425 -179.502 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 48.5 m95 -112.91 146.85 38.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 108.018 -168.815 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 50.0 mtt85 -135.2 143.86 46.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 110.308 178.793 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -105.1 166.14 10.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -172.823 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.83 149.28 18.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 174.301 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 14.8 m-20 -76.58 143.41 40.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -172.933 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 12.4 mm -124.26 126.39 72.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 109.285 170.922 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 45.37 68.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.259 -177.292 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -159.72 95.25 1.19 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 177.268 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 61.4 t -107.7 -41.34 5.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.552 1.157 . . . . 0.0 109.296 179.717 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 69.1 m -59.01 165.46 2.43 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.966 177.579 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.427 ' C ' ' O ' ' A' ' 81' ' ' PHE . . . -74.14 -152.1 2.48 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.46 1.1 . . . . 0.0 111.054 -172.609 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . 0.427 ' O ' ' C ' ' A' ' 80' ' ' GLY . 96.7 m-85 43.5 175.36 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 0.749 . . . . 0.0 111.011 -149.107 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 5.3 mmp_? -90.42 162.42 15.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.447 1.092 . . . . 0.0 110.271 -173.065 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 16.1 p30 -63.83 158.03 23.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.284 -170.5 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -135.96 -51.63 0.73 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.573 1.17 . . . . 0.0 109.337 174.164 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -75.22 113.67 12.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.246 168.668 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 46.3 mtp180 -130.59 155.12 47.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.301 -166.85 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.8 tt -122.34 132.3 54.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 162.821 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.507 HG11 ' CD1' ' A' ' 55' ' ' PHE . 9.4 t -126.49 130.07 71.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 0.0 109.303 -174.279 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 44.7 p90 -130.43 148.34 52.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.974 -175.756 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 51.5 p -89.94 177.51 6.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.988 -171.89 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 67.6 m -59.81 -47.14 86.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 110.021 175.588 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -92.84 12.44 23.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.276 -176.696 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 47.8 m95 73.82 47.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 107.984 159.926 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.5 mt -90.02 123.48 33.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 158.014 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.5 mt -109.23 133.0 55.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -164.372 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.8 m-85 -139.46 152.67 47.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.993 174.278 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.07 163.8 17.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 0.0 109.279 178.508 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 5.1 t -155.61 146.91 22.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.395 174.135 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 26.1 p -119.08 3.51 11.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 110.375 172.603 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -115.04 5.95 15.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.328 -166.098 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 81.8 t60 58.67 85.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.592 176.409 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 8.5 t80 60.66 28.19 17.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 111.008 159.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.59 -64.09 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.28 168.429 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.5 p -134.29 166.89 21.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 110.392 -177.355 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 66.3 m-85 -140.32 162.6 34.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 110.975 -174.552 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 53.2 m -140.78 133.12 28.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.418 174.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 4.4 tpp85 -73.56 127.21 32.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.332 178.181 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.514 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -111.97 -23.65 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.319 175.36 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . 0.514 ' N ' HD13 ' A' ' 108' ' ' ILE . 24.2 ptt-85 . . . . . 0 C--O 1.25 1.098 0 CA-C-O 117.015 -1.469 . . . . 0.0 110.313 179.821 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 79.0 t -80.59 128.87 38.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.808 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.7 mm -89.88 129.51 40.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 0.0 109.29 179.068 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 34.3 p-10 -159.35 37.88 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -174.211 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 40.5 p -114.6 171.78 7.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.38 -179.495 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.453 ' CD1' HG21 ' A' ' 75' ' ' ILE . 83.3 m-85 -64.79 -54.54 29.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.962 -175.923 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -78.18 -23.58 47.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 -174.844 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -72.85 -54.38 7.29 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.484 1.115 . . . . 0.0 111.01 -178.359 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 50.8 t -61.95 -37.76 79.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.431 0.724 . . . . 0.0 109.281 179.902 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.77 -40.32 69.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.27 -41.71 66.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 -174.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -59.35 -39.78 84.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.997 -179.177 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mt -56.06 -57.53 11.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 176.47 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.8 mm -54.8 -45.29 74.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -176.342 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 24.9 ttt180 -72.02 -64.95 0.84 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 110.272 -168.567 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 51.8 m-85 -89.64 -10.56 45.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.997 -168.34 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 67.9 tttt 70.0 34.68 2.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.298 178.043 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.3 ptm180 -166.48 170.33 12.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 110.315 172.158 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 54.7 mt -65.02 166.4 12.72 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.15 . . . . 0.0 109.276 170.554 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 166.68 28.7 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.517 1.798 . . . . 0.0 110.976 163.276 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.2 t70 -88.63 3.66 49.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -167.699 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 40.6 p-10 -81.22 -6.48 58.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 -179.486 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.8 m-85 -111.34 118.1 34.92 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.989 176.543 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.606 HD12 ' HB3' ' A' ' 28' ' ' GLN . 41.0 pt -103.04 172.41 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 168.898 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -88.74 168.33 12.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 110.431 -176.307 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 41.2 mmtt -55.08 -55.69 28.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 176.878 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 32.8 m -59.4 -20.7 56.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.989 -172.01 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.606 ' HB3' HD12 ' A' ' 24' ' ' ILE . 0.2 OUTLIER -73.01 -66.66 0.65 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 173.767 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -43.94 -45.61 7.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.278 -179.409 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.23 -42.87 96.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.053 -174.291 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.12 -38.39 82.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -173.715 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 73.6 mt -64.15 -65.26 0.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.242 179.59 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 166.03 44.21 0.02 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 160.214 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 21.1 t90 -85.74 131.92 34.23 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.991 -1.115 . . . . 0.0 107.991 179.398 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 21.9 t -104.84 -18.09 7.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.316 -163.832 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.59 32.37 18.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 -174.61 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 11.7 t -168.76 -66.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 0.0 110.018 174.779 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.1 tptm -87.7 109.68 19.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 178.692 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 90.54 132.92 5.28 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.47 1.106 . . . . 0.0 111.014 178.831 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -77.91 170.39 16.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 0.74 . . . . 0.0 109.275 -177.651 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.0 tp -66.5 -58.97 4.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 -171.612 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.49 -29.45 16.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -170.079 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 41.7 tt0 -49.43 -58.99 4.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.26 -179.533 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 3.0 p -98.97 -23.91 4.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -166.542 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.12 86.11 52.36 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 173.369 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 152.56 41.01 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.515 1.797 . . . . 0.0 111.02 -174.394 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 75.05 5.78 77.07 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.523 1.14 . . . . 0.0 110.961 173.706 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 10.8 mptt -129.62 136.47 49.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 0.758 . . . . 0.0 109.29 -162.353 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -111.61 -173.82 2.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.967 161.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 29.2 mm -89.93 153.54 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.268 170.603 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 176.4 173.32 41.92 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.474 1.109 . . . . 0.0 110.94 162.622 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 83.12 13.1 77.99 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 177.638 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 44.2 m-20 -87.16 148.31 25.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 0.75 . . . . 0.0 109.32 173.436 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 24.0 t -80.76 134.74 26.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.265 179.748 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -113.75 -38.96 4.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.976 -178.18 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.4 t 69.04 125.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.999 176.086 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -66.07 124.26 22.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 178.505 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 98.3 mtt180 -134.67 157.76 45.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.26 -178.269 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 8.4 tt0 74.3 -61.67 0.48 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.508 1.13 . . . . 0.0 110.321 -174.456 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 125.07 49.72 0.2 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.499 1.124 . . . . 0.0 111.012 177.164 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 86.2 mtt-85 -96.11 -36.9 10.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 0.777 . . . . 0.0 110.281 176.936 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 8.1 mt -101.36 156.56 35.02 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 169.491 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 175.57 11.05 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.525 1.803 . . . . 0.0 110.971 -178.769 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 34.4 t -147.73 162.94 38.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 0.0 110.021 -174.755 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -156.62 169.28 25.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 -179.655 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 64.3 m -62.58 105.28 0.62 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -170.806 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 83.78 14.1 73.68 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.521 1.138 . . . . 0.0 111.022 171.341 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.6 ttp180 -91.15 141.74 28.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 0.772 . . . . 0.0 110.299 -178.58 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 7.0 m -125.61 160.44 29.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.428 -177.738 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 63.3 m95 -120.59 142.37 49.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 108.025 -178.374 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 18.3 mtt-85 -137.14 147.69 46.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 -174.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 1.7 pt-20 -113.41 165.17 12.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 110.331 -168.044 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -162.5 151.0 14.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 174.701 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 49.0 m-20 -77.97 143.67 37.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -174.787 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.453 HG21 ' CD1' ' A' ' 6' ' ' PHE . 38.2 mm -121.66 132.16 71.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 174.491 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 89.2 m-20 50.57 57.61 6.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 172.578 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -161.86 97.83 1.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 174.581 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 85.0 t -107.85 -56.29 4.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 175.757 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 16.2 m -102.76 168.98 8.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.014 -179.18 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 90.94 -129.21 9.67 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.513 1.133 . . . . 0.0 111.055 170.551 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 52.9 m-85 -91.33 177.81 6.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 0.767 . . . . 0.0 111.001 -166.032 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 8.7 mmm180 -52.92 140.82 23.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 173.572 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 7.2 p30 -63.3 151.18 41.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 177.415 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -147.33 -51.43 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.255 -178.029 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -62.4 124.48 21.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 165.227 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 2.5 mtt-85 -150.13 163.46 38.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 110.314 -162.294 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.5 tt -137.39 139.52 40.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 173.688 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.6 t -126.19 128.96 72.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -176.637 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -130.2 150.08 51.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -176.557 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -95.04 171.92 8.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.055 -177.361 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 44.8 m -59.35 -43.39 92.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.993 -175.373 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 41.6 p30 -97.18 17.17 17.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.331 -176.112 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.5 m95 72.28 53.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 161.692 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.7 mp -96.38 124.26 40.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 152.227 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 10.4 mt -121.2 134.69 63.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -160.501 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.3 m-85 -141.65 140.97 33.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 111.054 179.603 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -104.89 158.45 16.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.283 -177.221 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -152.98 137.18 16.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 110.407 176.593 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 20.8 p -104.2 -9.27 18.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.399 174.617 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 4.5 p30 -115.4 22.28 13.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.368 -164.605 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . 0.438 ' O ' ' C ' ' A' ' 102' ' ' TYR . 0.4 OUTLIER 73.79 63.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.589 166.055 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.438 ' C ' ' O ' ' A' ' 101' ' ' HIS . 3.9 p90 23.73 70.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 110.965 -162.476 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.36 -51.79 3.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 158.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 27.8 p -135.76 170.79 15.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.382 173.443 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -140.21 152.4 45.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -165.387 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 80.7 m -137.39 133.36 34.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.396 167.656 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 29.7 ttp180 -66.98 136.03 54.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -179.807 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.829 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -97.25 -42.63 11.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.292 -178.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . 0.401 ' N ' HD12 ' A' ' 108' ' ' ILE . 4.4 ttm-85 . . . . . 0 C--O 1.25 1.126 0 CA-C-O 117.0 -1.476 . . . . 0.0 110.277 177.747 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 6.6 p -65.58 146.5 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 178.158 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 66.1 mt -89.72 134.75 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.313 176.621 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 48.4 p-10 -159.32 41.26 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -176.311 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 42.5 p -117.98 171.64 7.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 -177.205 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 79.2 m-85 -61.85 -52.27 64.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 -175.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 27.3 m-20 -76.25 -26.04 55.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.341 -172.789 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -77.29 -50.86 6.43 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 -176.022 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 54.0 t -59.64 -39.44 79.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.488 0.757 . . . . 0.0 109.297 175.567 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.98 -36.67 75.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.333 -177.809 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.52 -43.66 80.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 -175.095 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 -62.12 -39.16 91.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 111.02 -177.77 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -55.42 -55.88 26.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 176.684 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 28.4 mm -54.95 -45.88 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 -178.87 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 18.2 ttt85 -66.64 -67.1 0.48 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -168.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 35.6 m-85 -95.92 -4.79 42.83 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.133 . . . . 0.0 110.961 -167.084 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 62.7 tttt 73.88 30.82 1.28 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 175.334 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 22.2 ptt-85 -167.45 171.71 10.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.304 176.202 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.3 mt -67.88 165.49 31.31 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 176.839 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 164.9 32.47 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.515 1.797 . . . . 0.0 111.007 167.667 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.3 t70 -90.3 3.34 53.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 -167.05 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 38.3 p-10 -80.83 -16.06 54.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.448 1.093 . . . . 0.0 109.319 178.279 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 13.5 m-30 -101.57 115.04 29.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 110.977 177.513 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 11.5 pt -92.42 176.87 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 109.291 173.005 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 p -93.73 172.5 8.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.138 . . . . 0.0 110.403 179.252 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 22.2 mmtm -55.05 -50.15 69.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 174.679 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.3 m -57.85 -34.58 69.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 -170.279 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 15.5 mm100 -69.86 -48.45 58.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 -177.387 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.61 -46.48 84.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 179.036 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.29 -40.88 98.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 110.039 -174.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.32 -37.47 87.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.277 -179.069 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.8 mt -71.51 -20.07 62.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.095 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.76 11.52 11.25 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 168.301 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.9 t90 -59.84 142.97 52.45 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 172.768 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 22.0 t -130.21 137.37 56.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 171.496 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -86.76 57.17 4.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -176.059 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -179.0 -50.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.115 . . . . 0.0 109.939 -173.609 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -84.48 -57.11 3.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 -170.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -127.78 140.81 12.09 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.475 1.11 . . . . 0.0 111.0 -169.21 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -70.35 166.69 19.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 0.781 . . . . 0.0 109.307 -179.861 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 16.0 tp -68.89 -58.76 3.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 -165.926 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -54.06 -28.56 39.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -167.205 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -58.51 -49.45 77.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 110.292 -176.487 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 72.0 t -94.28 -34.95 5.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 -170.309 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.03 86.07 55.61 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.113 . . . . 0.0 109.314 178.688 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 156.95 43.01 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.511 1.795 . . . . 0.0 111.013 -174.907 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 77.82 0.31 74.35 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.526 1.141 . . . . 0.0 111.025 174.163 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.5 mptt -128.55 135.77 49.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 0.766 . . . . 0.0 109.301 -159.745 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 3.6 m -114.74 -179.84 3.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 110.008 164.907 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 33.2 mm -91.07 151.58 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 172.102 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -176.13 166.55 37.73 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.479 1.112 . . . . 0.0 110.932 160.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 92.8 9.59 60.96 Favored Glycine 0 CA--C 1.53 1.027 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 -177.856 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 58.5 m-20 -84.64 157.67 21.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 0.752 . . . . 0.0 109.275 177.091 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.2 t -80.64 143.61 12.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -175.054 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . 0.497 ' CD1' HG11 ' A' ' 88' ' ' VAL . 65.0 t80 -86.73 -35.37 19.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.094 . . . . 0.0 111.002 -173.544 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 14.6 m 62.47 82.23 0.18 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.036 178.217 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 56.7 t-20 -80.33 83.35 6.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.33 -176.215 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -82.41 169.49 16.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 110.329 173.334 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.3 mp0 59.36 -84.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.31 -173.227 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 161.95 55.89 0.02 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.505 1.128 . . . . 0.0 110.965 -168.685 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 45.2 mtt180 -79.96 -74.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 0.727 . . . . 0.0 110.241 -167.277 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.5 mt -88.52 155.89 50.88 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 109.335 172.112 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 175.15 11.63 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.491 1.785 . . . . 0.0 110.982 -176.192 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 20.0 m 53.84 76.92 0.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 173.305 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -140.58 56.29 1.59 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.845 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 67.8 m -140.96 77.66 1.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.99 176.85 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 102.61 -11.45 56.45 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.499 1.124 . . . . 0.0 110.997 -170.187 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.9 ttm180 -109.38 133.73 52.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 0.778 . . . . 0.0 110.292 178.218 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.2 m -100.38 158.74 15.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.377 -171.225 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 68.1 m95 -128.23 146.08 50.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 108.008 175.78 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 25.3 mtt180 -137.07 151.1 48.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.305 174.082 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.3 pt-20 -112.91 168.86 9.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -176.557 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -159.61 153.25 22.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 174.873 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 37.7 m-20 -75.49 144.05 42.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.268 -173.807 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.427 HG22 ' ND2' ' A' ' 76' ' ' ASN . 44.7 mm -120.59 126.4 75.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.36 174.07 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . 0.427 ' ND2' HG22 ' A' ' 75' ' ' ILE . 41.6 m-20 70.32 -70.71 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -174.363 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 9.3 t80 43.43 87.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.981 -162.401 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 97.2 t -107.53 -40.32 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.257 169.516 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 78.3 p -56.16 162.47 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.133 . . . . 0.0 110.013 173.759 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -70.29 -109.74 0.04 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.526 1.142 . . . . 0.0 111.009 -176.259 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 46.7 m-85 -59.0 -179.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 0.768 . . . . 0.0 110.966 178.434 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 22.7 mmm180 -55.54 137.63 48.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.155 . . . . 0.0 110.31 -145.184 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 30.6 p-10 -97.5 166.1 11.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 -164.062 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -92.3 -34.57 14.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 -176.001 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -76.17 116.08 16.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -172.087 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 94.1 mtt180 -146.78 150.23 34.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 110.342 -171.544 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.6 tp -111.67 133.17 54.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 0.0 109.327 172.292 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.497 HG11 ' CD1' ' A' ' 55' ' ' PHE . 3.5 t -124.1 124.43 68.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -174.23 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 46.3 p90 -130.31 148.53 52.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 111.02 -173.831 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 59.9 p -90.2 179.65 5.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 -173.807 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 4.7 m -64.21 -46.0 85.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.035 -178.575 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 16.6 p-10 -93.8 15.28 16.92 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 109.291 -178.475 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 27.5 m95 73.38 50.87 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 108.03 160.251 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -97.13 122.68 40.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 109.313 158.315 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 53.3 mt -116.3 134.3 60.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.302 -157.039 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 68.9 m-85 -137.98 150.12 46.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 178.375 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -112.62 154.58 25.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -178.761 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 t -150.88 130.4 13.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 110.421 173.237 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 12.3 p -95.08 -15.29 23.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 110.395 174.342 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -115.28 8.61 15.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 -159.716 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 66.2 t60 62.75 93.97 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.573 172.43 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 24.3 m-85 59.47 21.91 10.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.976 160.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.54 -60.74 1.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.315 177.864 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 24.9 p -135.77 166.87 22.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 110.413 176.029 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 57.3 m-85 -140.28 156.71 46.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.997 -176.18 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 57.9 m -140.92 132.87 27.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 110.397 170.787 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 31.5 ttp180 -72.07 138.68 48.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.264 -177.003 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.804 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -108.37 -37.75 3.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 176.938 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 53.9 ttt85 . . . . . 0 C--O 1.251 1.135 0 CA-C-O 117.01 -1.471 . . . . 0.0 110.319 161.977 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 30.9 m -136.56 162.95 34.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -178.468 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 73.3 mt -89.79 121.43 39.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 177.778 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -159.23 39.44 0.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.326 -167.877 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 75.5 p -123.48 163.05 21.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 110.364 175.941 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 65.8 m-85 -61.57 -48.26 81.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 111.018 -175.2 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -72.51 -37.05 68.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.279 -178.884 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.28 -51.7 36.35 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.492 1.12 . . . . 0.0 110.998 -171.779 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 71.4 t -66.15 -41.16 88.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 0.756 . . . . 0.0 109.293 -178.653 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.35 -44.24 65.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.314 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.9 -42.33 81.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 -178.398 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 34.1 t80 -67.53 -30.87 70.64 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 111.012 -170.26 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mt -56.37 -58.95 5.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 176.043 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.7 mp -64.06 -36.39 76.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -172.617 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.0 ttm-85 -70.1 -64.7 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 110.28 -173.079 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 92.2 m-85 -92.35 -3.39 55.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 111.016 -170.519 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 20.4 mtmm 64.26 37.85 8.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 175.081 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.9 ptt-85 -168.81 175.94 5.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.313 170.122 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 56.2 mt -69.42 164.72 46.93 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.296 165.504 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 164.29 33.6 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.467 1.772 . . . . 0.0 110.968 164.668 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 35.7 t70 -90.31 3.75 52.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -166.851 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 35.9 p-10 -79.51 -8.14 58.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.276 179.334 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.3 m-30 -104.11 116.72 32.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.957 175.197 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.565 HD12 ' HB3' ' A' ' 28' ' ' GLN . 12.5 pt -90.06 169.54 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.256 168.587 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -85.17 164.89 17.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 110.393 178.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 59.6 mttm -52.96 -52.82 56.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 173.147 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 23.0 m -55.96 -30.49 61.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 110.033 -170.369 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.565 ' HB3' HD12 ' A' ' 24' ' ' ILE . 1.5 tt0 -68.79 -59.88 2.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.489 1.118 . . . . 0.0 110.302 178.678 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -51.94 -42.47 62.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -178.777 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -68.85 -38.97 80.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 109.989 -171.282 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.48 -37.48 75.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 178.659 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 40.0 mt -75.08 -18.21 60.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -177.126 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.48 28.31 3.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.437 1.086 . . . . 0.0 110.984 170.481 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.408 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 24.1 t90 -81.79 132.35 35.28 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 171.826 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 14.6 t -104.91 -20.6 5.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -163.371 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.408 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 61.44 40.36 14.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.321 -175.732 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 30.5 t -165.32 -55.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 110.011 178.005 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.1 ptpt -130.79 150.45 51.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 176.046 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 71.65 102.2 0.06 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 110.951 -168.326 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.8 p-10 -66.01 166.78 10.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 0.759 . . . . 0.0 109.302 -172.138 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.9 tp -64.86 -59.32 4.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -170.11 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -51.87 -30.63 24.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.275 -169.754 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -61.71 -45.4 94.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.324 -177.385 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 77.3 t -85.16 -45.51 17.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -173.513 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -131.54 86.45 49.42 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -177.506 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 135.82 19.64 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.507 1.793 . . . . 0.0 111.004 -175.686 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 91.38 16.16 53.69 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.528 1.143 . . . . 0.0 110.989 163.427 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.71 148.72 27.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.315 173.899 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -106.25 -173.42 2.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.964 -176.572 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 32.1 mm -88.19 147.09 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 165.274 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 179.87 170.1 41.04 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.502 1.127 . . . . 0.0 111.029 164.652 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.44 8.13 78.1 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 176.009 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -100.12 157.28 16.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 0.758 . . . . 0.0 109.308 -177.619 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.3 t -80.32 143.89 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 -174.263 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -120.08 144.23 47.71 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 178.519 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 47.3 m -78.51 105.86 10.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.993 -173.537 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -76.22 152.9 36.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 175.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 27.1 ptt180 -156.04 148.54 23.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.305 -179.404 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.8 tm-20 -68.68 130.0 41.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 110.341 -176.911 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 120.39 -40.28 2.22 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.481 1.113 . . . . 0.0 110.984 -177.125 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 10.6 mpt_? -90.32 -81.23 0.3 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 0.772 . . . . 0.0 110.336 -179.664 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.6 mt -110.47 154.71 42.91 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 176.106 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 179.91 5.61 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.487 1.782 . . . . 0.0 111.011 -177.446 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 22.3 m -147.94 158.42 44.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 109.989 179.19 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -153.98 163.38 40.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 0.0 109.295 179.524 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 48.0 t -63.95 109.74 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.028 -173.578 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 90.12 4.52 71.56 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.511 1.132 . . . . 0.0 110.951 172.259 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 39.3 ttp180 -92.21 128.55 38.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 0.759 . . . . 0.0 110.332 -179.471 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 4.8 m -109.52 162.28 14.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.381 -179.064 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 73.6 m95 -122.67 140.58 52.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 108.0 174.287 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 97.8 mtt180 -132.95 149.65 52.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.242 177.228 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -117.06 161.6 19.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -173.542 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -158.01 151.12 23.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 176.052 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 16.0 m-20 -73.26 150.31 42.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 -177.552 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.494 ' O ' ' HB2' ' A' ' 76' ' ' ASN . 15.1 mm -120.03 155.44 22.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.268 168.197 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . 0.494 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 65.1 m-80 68.83 -74.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.308 -178.679 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 20.8 t80 46.61 97.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 111.021 -169.55 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 94.1 t -107.42 -57.79 4.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 171.712 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 27.9 t -166.93 -172.49 2.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.016 177.775 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 87.37 -165.77 35.88 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.136 . . . . 0.0 110.99 172.763 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 30.0 m-85 -86.94 -166.74 1.66 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 0.752 . . . . 0.0 110.986 177.761 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 22.0 mmm180 -45.73 128.01 8.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 110.29 178.33 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 32.4 p-10 -99.14 154.58 18.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 -170.81 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -85.31 -20.28 30.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 109.301 -174.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -82.59 106.72 14.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.131 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 32.1 mtp85 -138.48 161.93 35.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.325 -173.522 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.2 tt -126.73 134.79 50.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.323 170.773 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 9.1 t -127.04 126.61 68.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 -176.502 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 53.4 p90 -130.25 144.91 51.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 111.01 -173.439 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 86.6 p -91.98 171.47 9.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.985 -173.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 13.8 m -58.09 -47.13 84.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.99 -179.224 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 56.5 p30 -94.54 20.59 8.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.278 -173.858 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 40.2 m95 72.23 56.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 107.987 160.306 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.6 mp -104.93 126.93 52.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.328 157.315 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 17.4 mt -110.79 135.58 49.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 -166.247 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 59.8 m-85 -142.32 149.91 40.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 173.614 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.61 162.15 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.301 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.6 t -154.81 143.35 20.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.414 176.089 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 30.1 p -113.46 0.14 14.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.429 169.903 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -115.44 30.09 7.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -163.359 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . 0.441 ' O ' ' C ' ' A' ' 102' ' ' TYR . 35.3 t60 68.41 52.14 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.622 170.209 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.441 ' C ' ' O ' ' A' ' 101' ' ' HIS . 6.5 p90 29.12 58.89 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 111.013 -172.549 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -99.94 -49.81 4.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 165.725 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.4 p -126.41 170.86 11.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.42 167.498 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -140.19 161.09 38.47 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.457 1.098 . . . . 0.0 111.019 -172.823 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 66.8 m -139.83 134.86 32.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.36 174.264 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 22.8 ttp180 -78.25 135.19 37.51 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 110.33 -174.1 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.821 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -105.57 -39.5 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 179.606 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 44.7 ttt85 . . . . . 0 C--O 1.251 1.156 0 CA-C-O 116.982 -1.485 . . . . 0.0 110.297 168.347 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.465 ' C ' HG13 ' A' ' 2' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.501 HG23 ' N ' ' A' ' 3' ' ' ILE . 0.9 OUTLIER 51.65 172.42 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 -169.443 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.501 ' N ' HG23 ' A' ' 2' ' ' VAL . 88.4 mt -89.65 113.7 26.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 179.085 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 26.7 p-10 -159.18 37.38 0.21 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.351 -172.262 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 73.4 p -120.85 165.98 14.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 110.386 176.198 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 56.4 m-85 -61.2 -47.21 87.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.085 . . . . 0.0 111.012 -177.355 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -74.2 -38.77 63.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -177.489 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -68.4 -47.53 57.09 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -171.726 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 78.9 t -67.24 -40.69 85.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 0.769 . . . . 0.0 109.314 -179.836 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.05 -42.06 76.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.246 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.02 -43.24 96.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -179.492 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 24.0 t80 -69.15 -34.19 74.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.995 -171.561 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.4 mt -57.76 -58.37 8.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 172.687 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.4 mm -54.29 -41.11 50.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -175.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 ttm180 -71.63 -65.19 0.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.342 -171.073 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 85.5 m-85 -94.86 -5.39 45.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.022 -167.372 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 59.71 44.5 14.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 -179.202 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.1 ptp180 -165.2 173.66 11.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 110.296 168.387 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 51.0 mt -69.8 162.38 68.35 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 168.191 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 166.17 29.79 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.499 1.789 . . . . 0.0 111.024 166.2 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -90.35 3.72 52.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -167.695 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 23.2 p-10 -80.68 -7.72 59.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.377 -178.723 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 21.0 m-85 -104.0 127.64 51.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 111.036 177.207 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.4 pt -101.2 164.77 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.24 169.512 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -86.0 164.35 17.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.426 179.494 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 5.6 mtpm? -54.88 -47.91 73.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 109.25 176.101 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.1 m -59.15 -32.64 70.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 110.049 -174.224 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -68.9 -59.4 3.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.293 179.061 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.96 -42.42 48.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.867 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -65.58 -40.06 92.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 110.041 -173.526 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.63 -36.52 78.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 178.723 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 67.7 mt -74.69 -18.03 60.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -178.398 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.82 10.73 12.07 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.555 1.159 . . . . 0.0 110.986 168.053 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -60.62 142.98 54.96 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.999 -1.112 . . . . 0.0 107.999 173.694 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 31.2 t -128.69 141.14 47.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 170.781 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -87.44 52.55 2.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -172.28 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.1 m -179.21 -57.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.983 -173.789 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.0 tpmt? -79.75 -54.28 6.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.339 -167.176 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -120.18 136.47 11.61 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.128 . . . . 0.0 111.017 -174.85 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -70.89 165.64 22.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 0.747 . . . . 0.0 109.333 179.043 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 17.7 tp -69.52 -59.87 2.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -164.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -55.1 -26.82 40.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 -166.444 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.4 tm-20 -59.18 -47.42 85.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 -178.078 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 93.1 t -92.72 -43.73 13.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.294 -171.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.2 86.6 53.59 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 109.282 -176.59 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.9 155.56 43.41 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.498 1.789 . . . . 0.0 111.021 -177.264 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 94.37 -5.25 70.81 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.522 1.139 . . . . 0.0 110.994 160.873 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 6.2 mptt -137.22 167.26 21.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 0.767 . . . . 0.0 109.291 -174.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -119.56 -173.37 2.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 110.014 168.489 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 39.4 mm -87.14 144.16 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 166.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -175.37 165.03 35.73 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.468 1.105 . . . . 0.0 110.988 167.175 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.61 13.31 67.74 Favored Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 -175.104 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 46.8 m-20 -81.1 148.49 29.61 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 0.771 . . . . 0.0 109.3 170.716 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 96.4 t -80.56 140.42 16.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 109.32 178.838 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 77.2 t80 -91.08 -27.4 18.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 110.983 -169.698 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 18.2 m 60.04 70.91 0.6 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 109.977 173.352 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 47.4 t30 -75.32 -51.59 12.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -170.559 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 57.9 mtt85 57.43 22.17 7.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -175.466 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 15.7 tt0 57.95 119.48 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -166.1 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -156.04 -103.96 0.21 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.48 1.112 . . . . 0.0 111.032 176.591 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.47 -40.93 93.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 0.759 . . . . 0.0 110.307 169.814 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 3.9 mt -102.74 155.05 37.04 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 -179.618 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 158.76 42.05 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.503 1.791 . . . . 0.0 111.015 -176.448 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 11.2 t -158.24 38.34 0.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.153 . . . . 0.0 109.979 166.534 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -86.48 61.51 6.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -170.916 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 15.1 t -174.3 -55.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.0 -178.185 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 151.52 48.58 0.02 OUTLIER Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.453 1.096 . . . . 0.0 110.977 -178.669 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 19.9 tpp180 -108.4 127.93 54.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 0.744 . . . . 0.0 110.338 -164.549 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.1 m -94.99 156.09 16.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.369 178.801 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 77.8 m95 -134.63 143.08 47.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.127 . . . . 0.0 108.04 -172.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 77.9 mtp180 -139.17 151.8 46.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.34 172.638 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -123.92 163.18 21.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 110.325 -170.513 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.24 156.93 33.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.556 1.16 . . . . 0.0 109.281 176.314 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 57.8 m-20 -79.46 149.97 31.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -175.753 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.402 ' O ' ' O ' ' A' ' 76' ' ' ASN . 13.0 mm -121.62 128.28 75.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 171.326 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . 0.402 ' O ' ' O ' ' A' ' 75' ' ' ILE . 2.0 m-80 61.76 122.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.334 179.388 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . 0.495 ' CD2' ' O ' ' A' ' 77' ' ' TYR . 20.2 p90 -134.37 71.22 1.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.932 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 60.6 t -107.68 -41.38 5.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.483 1.115 . . . . 0.0 109.331 178.464 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 19.7 m -59.64 165.78 2.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 110.014 177.829 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -71.22 -110.47 0.04 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.522 1.139 . . . . 0.0 110.951 -178.132 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 81.2 m-85 -56.91 175.85 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 0.743 . . . . 0.0 110.97 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 84.3 mtm-85 -61.47 137.5 58.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 -151.928 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 11.2 p30 -81.94 167.28 19.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.339 -179.757 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -111.54 16.5 20.67 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.533 1.145 . . . . 0.0 109.324 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -114.65 105.91 13.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 -169.912 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.6 mtt180 -140.7 150.89 44.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 -162.474 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 7.5 tp -104.98 139.21 40.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 170.57 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 21.7 t -129.51 121.51 53.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 179.53 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.9 p90 -130.2 150.93 51.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 111.013 -171.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 54.6 p -91.92 176.7 6.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 -173.776 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 68.1 m -55.49 -48.2 74.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.046 178.708 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 17.4 p-10 -97.05 20.01 11.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 -173.161 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 11.6 m95 68.59 52.08 0.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 166.022 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -96.13 121.38 37.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 157.529 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 2.4 mt -115.27 134.42 58.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -154.349 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 69.3 m-85 -139.45 151.38 46.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 111.003 175.408 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 57.7 pttt -115.97 157.68 24.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 176.092 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 6.0 t -151.54 134.79 15.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 0.0 110.362 171.565 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 24.9 p -99.68 -9.25 23.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 110.363 174.416 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -108.4 -2.74 18.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 109.332 -168.783 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 66.6 t-80 58.53 84.77 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.604 -178.928 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 29.9 t80 60.12 40.44 18.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.939 162.78 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.53 -57.21 2.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 151.654 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 35.1 p -137.86 171.49 14.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.394 178.132 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 64.5 m-85 -140.18 169.11 18.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.992 -178.651 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 44.2 m -137.16 132.41 33.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 110.409 169.035 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 48.0 ttp180 -85.2 119.97 26.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 110.286 -176.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.549 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -111.81 -23.28 4.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 -173.342 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . 0.549 ' N ' HD13 ' A' ' 108' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.108 0 CA-C-O 116.984 -1.484 . . . . 0.0 110.281 -177.833 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.9 m -89.24 162.28 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 109.339 -179.675 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 67.5 mt -89.81 121.52 40.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.398 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.2 p30 -159.25 36.84 0.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -168.56 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.0 p -121.05 166.47 13.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.39 176.179 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 57.3 m-85 -63.02 -48.63 77.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 111.039 -177.435 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -71.22 -39.31 71.8 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.421 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.91 -50.79 44.6 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.509 1.131 . . . . 0.0 111.002 -170.789 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 68.0 t -66.88 -40.01 84.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.497 0.763 . . . . 0.0 109.311 -177.412 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.32 -43.43 78.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.29 178.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.34 -40.49 89.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.303 -177.41 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -68.51 -35.58 77.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 111.0 -174.337 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.5 mt -57.22 -58.9 6.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.451 1.094 . . . . 0.0 109.304 171.88 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 5.9 mm -54.1 -40.49 46.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 -174.076 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 27.9 ttt180 -72.58 -67.37 0.56 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 -173.046 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 77.5 m-85 -91.84 -7.16 50.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.997 -166.572 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 53.1 mtmt 59.98 46.15 11.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.148 . . . . 0.0 109.292 -178.902 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.6 ptt180 -164.04 175.09 10.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 110.307 167.162 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 59.0 mt -74.59 164.03 64.15 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.32 167.174 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 166.16 29.81 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.567 1.825 . . . . 0.0 111.029 165.544 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -90.19 5.29 47.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 -167.441 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -83.23 -1.84 54.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 178.14 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 22.0 m-85 -112.96 126.31 55.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 172.922 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 28.4 pt -105.02 164.51 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 168.165 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -82.66 163.51 21.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.394 -178.164 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -50.96 -46.36 61.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 109.34 174.868 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 38.6 m -58.16 -38.74 77.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.967 -171.929 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 70.1 mm-40 -69.49 -47.24 64.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -176.249 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -60.6 -42.19 96.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.28 -39.13 78.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.945 -172.196 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.34 -38.81 74.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 0.0 109.323 176.714 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 44.1 mt -75.09 -18.05 60.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -177.308 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.82 13.89 9.04 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.517 1.136 . . . . 0.0 110.982 167.218 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.5 t90 -64.42 143.87 57.59 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 172.429 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 17.4 t -130.58 143.16 41.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.292 168.189 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -83.89 60.33 5.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.068 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 179.68 -48.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.982 -174.751 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.1 tppp? -128.27 133.77 48.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 -177.611 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 75.74 99.48 0.13 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.461 1.101 . . . . 0.0 111.017 -177.253 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 9.1 p-10 -61.62 164.63 5.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 0.0 109.311 -177.768 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 19.4 tp -64.98 -60.09 3.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.276 -166.761 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -52.19 -29.54 22.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -167.851 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 tm-20 -60.62 -46.93 88.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.267 -177.017 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 85.8 t -89.94 -42.35 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -171.919 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -134.79 86.86 32.16 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -175.301 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 149.69 37.04 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.476 1.777 . . . . 0.0 110.992 -174.287 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 99.96 -5.43 57.94 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.475 1.11 . . . . 0.0 111.034 160.055 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 6.0 mptt -136.88 160.33 39.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 0.746 . . . . 0.0 109.32 -176.283 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.1 m -113.52 -174.96 2.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.98 167.187 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 43.3 mm -86.17 141.38 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 173.311 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -177.77 168.31 39.71 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.507 1.129 . . . . 0.0 110.976 168.566 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 86.89 12.06 69.26 Favored Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 177.926 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -99.97 167.85 10.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 0.757 . . . . 0.0 109.313 179.219 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.0 t -80.51 143.99 11.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -171.113 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . 0.417 ' CE2' HD12 ' A' ' 62' ' ' LEU . 65.2 t80 -86.14 -42.67 13.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.967 -176.667 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 3.0 m 64.95 109.15 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -171.356 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 26.4 t-20 -63.89 129.06 38.54 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -171.684 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 82.2 mtt-85 -102.95 178.52 4.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.274 -164.059 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 6.2 tm-20 -57.28 -38.3 73.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.09 . . . . 0.0 110.335 169.682 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -55.1 -42.45 81.48 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 175.062 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 56.0 ttt-85 71.05 99.08 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 0.759 . . . . 0.0 110.319 161.292 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . 0.417 HD12 ' CE2' ' A' ' 55' ' ' PHE . 1.5 mt -84.54 154.62 62.37 Favored Pre-proline 0 C--N 1.326 -0.438 0 O-C-N 124.466 1.104 . . . . 0.0 109.31 158.044 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -163.44 0.19 Allowed 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.494 1.786 . . . . 0.0 110.955 -175.251 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 35.3 t -152.66 161.8 42.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 110.04 165.556 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -152.97 88.33 1.32 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.29 175.219 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 26.0 t 56.51 67.32 1.01 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.031 176.62 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 150.02 63.08 0.01 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.49 1.119 . . . . 0.0 111.031 -178.537 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 37.4 ttm180 -83.19 71.31 10.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 0.771 . . . . 0.0 110.351 -168.003 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -145.92 145.38 30.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 110.355 161.07 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.2 m95 -128.06 143.36 51.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 108.05 -174.421 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 76.0 mtt85 -136.98 141.26 42.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 -175.784 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -108.45 161.11 15.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -170.347 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -160.25 151.99 19.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 175.056 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 94.0 m-20 -78.28 150.03 33.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -179.552 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.473 ' O ' ' N ' ' A' ' 77' ' ' TYR . 13.5 mm -118.52 137.37 52.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 168.106 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . 0.433 ' HB2' ' O ' ' A' ' 75' ' ' ILE . 1.3 m-80 67.73 -72.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 175.027 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . 0.473 ' N ' ' O ' ' A' ' 75' ' ' ILE . 22.6 t80 54.23 85.85 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 -178.76 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 60.3 t -107.45 -40.78 5.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 173.69 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 89.2 p -61.77 169.02 2.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.977 176.602 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -70.07 -110.27 0.03 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.46 1.1 . . . . 0.0 110.974 -177.428 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 62.6 m-85 -55.97 177.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 0.755 . . . . 0.0 110.982 -179.533 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 44.2 mmm-85 -53.63 128.81 30.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.423 1.077 . . . . 0.0 110.271 -153.023 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 34.4 p-10 -88.23 164.31 15.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 -171.282 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -83.06 -32.29 26.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -177.422 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -71.95 106.04 4.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 109.333 -175.899 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 38.1 mtp180 -138.14 160.04 40.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 110.318 -170.838 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 4.6 tt -125.53 135.76 52.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 169.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 4.8 t -126.11 127.21 70.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.091 . . . . 0.0 109.263 -178.321 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -130.08 143.25 50.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 111.006 -173.485 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 21.5 p -91.67 174.14 7.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 110.016 -175.834 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 28.5 m -70.06 -34.27 72.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 110.01 -178.006 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -93.78 12.65 24.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 38.9 m95 70.78 51.51 0.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 107.998 166.07 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 11.6 mt -95.9 124.39 39.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 156.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 17.9 mt -115.44 132.16 65.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.258 -166.122 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 73.9 m-85 -141.39 151.36 43.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 111.003 173.151 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.13 162.13 19.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.243 176.697 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.5 t -156.01 131.0 9.23 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.393 178.806 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 11.4 p -98.85 -4.88 32.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.336 171.753 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -115.3 30.61 7.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -161.34 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . 0.444 ' O ' ' C ' ' A' ' 102' ' ' TYR . 9.3 t-80 69.16 51.91 0.51 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.451 1.094 . . . . 0.0 109.608 167.451 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.444 ' C ' ' O ' ' A' ' 101' ' ' HIS . 5.2 p90 29.5 59.73 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.965 -172.43 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.18 -53.21 3.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.143 . . . . 0.0 109.278 162.643 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.0 p -124.07 170.7 10.42 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 110.386 169.555 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.5 m-85 -140.19 163.72 31.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.969 -171.346 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 44.4 m -138.73 134.55 33.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 110.425 171.816 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 23.0 ttm105 -77.49 129.62 35.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.279 -177.571 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.783 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.3 OUTLIER -105.04 -39.02 4.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -175.624 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . 0.54 ' C ' ' O ' ' A' ' 108' ' ' ILE . 18.4 ptt180 . . . . . 0 C--O 1.25 1.081 0 CA-C-O 117.013 -1.47 . . . . 0.0 110.295 166.109 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.5 m -92.45 168.11 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 178.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 11.4 mm -89.81 117.74 33.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -176.207 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 39.9 p-10 -159.08 38.55 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 -163.536 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.4 p -130.46 159.64 36.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.441 174.548 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 72.1 m-85 -62.13 -49.0 77.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.993 -170.837 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -74.91 -29.9 61.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.812 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.55 -54.84 23.72 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.507 1.13 . . . . 0.0 110.996 -174.857 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.0 t -61.01 -43.09 95.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.501 0.766 . . . . 0.0 109.284 176.893 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.96 -33.1 66.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.145 . . . . 0.0 109.287 -176.332 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -74.68 -39.43 62.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -174.601 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 2.4 m-85 -69.23 -31.82 70.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 111.019 -175.603 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -53.45 -54.95 29.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 170.156 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 1.8 mm -58.7 -44.21 89.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.325 -178.632 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 25.5 ttm-85 -76.87 -63.05 1.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 110.311 -161.875 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -90.58 -1.36 57.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.989 -173.251 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 70.0 mmtt 65.71 34.88 7.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 109.246 179.444 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 13.1 ptt-85 -171.2 170.95 5.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.1 . . . . 0.0 110.265 170.1 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 63.7 mt -56.33 165.72 1.43 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.311 166.154 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 164.44 33.34 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.539 1.81 . . . . 0.0 110.964 166.216 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.4 t70 -90.42 2.69 55.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -166.923 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 34.9 p-10 -80.75 -8.21 59.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 -179.455 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 19.1 m-85 -104.92 125.22 50.7 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 111.001 173.458 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 35.2 pt -103.01 173.62 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.323 168.348 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 p -88.2 166.99 13.98 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 110.41 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 57.1 mttm -56.62 -42.51 78.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.335 176.812 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 25.1 m -59.49 -36.98 77.09 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 110.026 -174.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 16.1 mm100 -75.06 -45.24 42.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.103 . . . . 0.0 110.276 -174.115 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -52.53 -45.53 66.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.331 172.938 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.73 -39.93 94.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.019 -174.461 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.5 -37.38 83.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.122 . . . . 0.0 109.308 178.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 45.2 mt -73.08 -18.9 61.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 -178.844 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.91 12.76 9.83 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.563 1.165 . . . . 0.0 111.006 167.061 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 23.4 t90 -59.89 143.56 51.1 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.017 -1.105 . . . . 0.0 108.017 168.359 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 25.4 t -126.75 140.41 49.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 170.751 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -84.95 59.27 5.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -178.075 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 30.2 t -171.75 -53.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 0.0 110.047 -177.046 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.4 mttp -129.36 150.01 50.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.358 179.334 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 75.01 111.17 0.09 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 -177.367 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.2 p-10 -69.48 165.83 20.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 0.751 . . . . 0.0 109.281 -177.44 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.4 tp -68.67 -59.02 3.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 0.0 109.316 -167.114 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.37 -29.04 32.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.106 . . . . 0.0 109.25 -168.604 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 16.6 tp10 -57.7 -50.03 74.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.322 -177.805 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 60.9 t -94.65 -31.58 4.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.257 -167.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.3 86.25 57.05 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 174.285 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 148.54 35.54 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.521 1.8 . . . . 0.0 110.999 -175.733 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 76.4 -0.52 63.9 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 111.006 178.061 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.4 mptt -126.97 120.91 30.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 0.739 . . . . 0.0 109.299 -162.714 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -100.86 -176.66 3.24 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.015 172.544 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 31.5 mm -86.52 150.39 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.31 166.296 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -179.89 160.47 25.58 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 165.028 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 84.11 8.86 83.24 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 176.137 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -96.05 152.86 18.14 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 0.786 . . . . 0.0 109.333 178.862 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 47.2 t -80.35 137.71 21.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 109.27 -171.262 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -120.36 135.85 54.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.51 1.131 . . . . 0.0 111.014 -179.066 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 59.0 p -79.72 143.67 34.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.994 -169.691 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . 0.404 ' O ' ' C ' ' A' ' 58' ' ' ARG . 7.9 t30 -157.96 -67.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.273 174.572 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.404 ' C ' ' O ' ' A' ' 57' ' ' ASN . 47.9 mmt-85 39.51 75.76 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 110.29 178.086 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 28.5 mm-40 54.42 80.08 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.319 -175.004 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -139.62 -95.72 0.31 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 175.669 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 39.3 mmt-85 -89.23 -36.77 15.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 0.794 . . . . 0.0 110.268 174.065 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 5.5 mt -105.58 157.66 34.03 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.276 174.845 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 167.96 25.87 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.491 1.785 . . . . 0.0 110.988 -178.432 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 36.3 t -151.97 100.8 2.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.009 169.167 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -72.39 -62.04 1.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 -165.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 40.3 t -164.74 92.43 0.6 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.979 -173.498 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 80.04 11.13 84.79 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.528 1.143 . . . . 0.0 110.972 -179.076 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.7 ttm180 -78.96 107.62 11.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 0.762 . . . . 0.0 110.288 -178.067 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 19.5 m -106.19 159.35 16.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.415 -179.741 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 52.9 m95 -126.77 136.98 53.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 107.964 -169.399 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 31.3 mtt180 -121.86 147.65 45.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 110.305 171.036 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -106.55 162.33 13.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -178.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.27 147.54 20.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.295 174.847 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 27.2 m-20 -78.01 142.77 38.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -168.15 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 20.9 mm -121.69 141.45 42.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 173.363 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 61.32 107.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.257 176.326 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 82.5 t80 -166.41 103.57 0.62 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 110.988 -171.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 88.4 t -107.32 -50.62 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 171.072 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 78.0 p -160.8 153.61 21.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.017 175.053 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 135.77 -172.64 22.18 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.493 1.12 . . . . 0.0 111.037 173.535 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 97.4 m-85 -79.65 -178.39 6.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 0.741 . . . . 0.0 110.957 -179.259 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -52.34 130.67 31.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.105 . . . . 0.0 110.28 -179.802 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 3.6 p30 -99.07 153.36 18.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 -166.017 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -90.22 -26.81 19.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -178.229 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -78.78 112.46 15.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 -172.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.3 mtt180 -141.61 158.93 43.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 110.327 -170.395 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.1 tt -123.53 133.26 54.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 173.227 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 5.1 t -119.93 133.76 65.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 -174.382 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 50.8 p90 -130.05 142.81 50.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.993 179.374 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 88.3 p -89.56 174.9 7.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.975 -169.78 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 15.5 m -59.23 -51.93 67.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.02 176.784 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 29.6 p30 -91.34 13.37 17.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 -176.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . 0.676 ' CZ2' HD11 ' A' ' 95' ' ' ILE . 69.3 t-105 71.95 72.31 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 107.994 156.423 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 9.4 mt -119.4 143.74 47.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.335 151.172 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . 0.676 HD11 ' CZ2' ' A' ' 93' ' ' TRP . 2.4 mt -108.7 135.15 48.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 -167.464 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -139.52 158.65 43.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 111.047 168.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.07 163.01 18.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 176.861 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 10.0 t -155.54 136.3 13.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.403 171.197 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 21.6 p -108.93 -3.65 17.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.364 176.738 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -115.2 9.3 15.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 -165.326 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 75.1 t60 56.82 78.68 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.58 178.456 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 48.8 t80 55.68 41.64 30.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.459 1.099 . . . . 0.0 110.971 165.428 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.2 -54.0 2.99 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.302 161.4 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 27.9 p -137.93 171.45 14.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.401 175.751 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.8 m-85 -140.04 163.01 33.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 175.752 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 96.9 m -137.61 136.57 37.64 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.552 1.158 . . . . 0.0 110.401 169.83 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 10.8 ttp180 -78.35 124.02 27.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.329 175.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.421 HD13 ' N ' ' A' ' 109' ' ' ARG . 0.1 OUTLIER -105.85 -22.95 4.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -171.786 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . 0.421 ' HB3' HD12 ' A' ' 95' ' ' ILE . 27.1 ttm180 . . . . . 0 C--O 1.25 1.128 0 CA-C-O 116.954 -1.498 . . . . 0.0 110.312 176.261 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 22.0 t 54.3 74.58 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.24 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 47.0 mt -89.52 132.36 34.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -178.749 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 3.5 p30 -159.3 33.57 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.311 -168.421 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 59.3 p -120.38 166.5 13.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.418 -173.025 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 78.3 m-85 -61.74 -50.59 71.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 111.056 -177.556 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -70.73 -35.6 72.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.12 . . . . 0.0 109.294 -177.461 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -71.54 -48.73 28.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.541 1.151 . . . . 0.0 110.982 -170.72 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 70.5 t -64.86 -39.25 85.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.487 0.757 . . . . 0.0 109.314 176.308 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.28 -35.18 73.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 109.31 179.51 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -45.24 86.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 109.319 -176.828 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 6.5 m-85 -57.96 -42.94 86.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 111.0 178.479 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.75 -57.15 13.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 178.189 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 7.1 mm -54.7 -46.23 73.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -175.814 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 15.6 ttm180 -75.02 -63.52 1.25 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.282 -166.153 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 95.2 m-85 -89.82 -4.21 57.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -170.308 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.5 tttp 73.35 29.44 1.65 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 174.056 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 17.1 ptt180 -172.22 171.49 4.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.283 175.716 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 39.6 mt -60.91 167.03 3.91 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.334 173.291 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 165.9 30.34 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.485 1.781 . . . . 0.0 110.99 161.203 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 25.9 t70 -90.14 4.02 51.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -166.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 25.5 p-10 -74.12 -17.82 60.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 109.285 177.63 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 57.2 m-85 -94.93 121.27 36.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 111.004 178.678 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 28.0 pt -104.37 167.59 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 161.47 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -84.68 164.23 18.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 110.387 -176.702 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 49.3 mttp -52.63 -43.57 65.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 176.365 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 24.7 m -59.88 -39.5 85.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 -173.786 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 48.1 mm-40 -73.88 -43.13 59.47 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 110.299 -174.638 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -56.51 -44.9 81.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 175.148 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.4 -40.29 93.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 110.012 -173.845 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.72 -38.71 78.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.489 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 37.3 mt -75.0 -17.78 60.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -176.098 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.43 29.82 2.61 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 170.232 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.455 ' CZ2' ' HB2' ' A' ' 36' ' ' ALA . 26.6 t90 -84.98 132.32 34.36 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 174.852 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 21.5 t -104.45 -27.05 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 -162.055 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.455 ' HB2' ' CZ2' ' A' ' 34' ' ' TRP . . . 66.1 29.78 9.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.274 176.372 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 28.0 t -166.81 -56.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.957 179.887 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 62.9 tttm -129.98 74.31 1.58 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 177.791 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . 155.19 102.78 0.2 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.511 1.132 . . . . 0.0 110.991 -175.812 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 11.0 p-10 -72.62 166.05 23.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 0.778 . . . . 0.0 109.334 -172.87 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 15.9 tp -73.55 -57.52 3.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.329 -166.607 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -53.97 -28.28 36.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 109.267 -167.642 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.0 tt0 -53.83 -48.72 69.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.323 -177.428 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -109.57 -26.11 3.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 -164.78 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -130.77 86.52 52.25 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 171.576 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 147.48 33.98 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.471 1.774 . . . . 0.0 110.973 -175.554 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 69.24 15.09 69.64 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.501 1.125 . . . . 0.0 111.018 175.469 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.4 mptp? -125.03 153.08 43.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 0.748 . . . . 0.0 109.326 -168.006 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 24.3 m -134.07 172.84 12.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 173.486 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 38.1 mm -88.17 132.84 32.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 174.487 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -174.19 164.39 35.57 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.518 1.136 . . . . 0.0 111.008 168.147 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 88.66 10.82 66.85 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 173.714 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -89.92 162.58 15.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 0.777 . . . . 0.0 109.299 175.238 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 99.3 t -80.58 142.56 13.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 178.463 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -112.03 156.24 22.5 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 110.964 177.655 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 38.5 t -72.75 92.34 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.989 -172.734 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 23.9 t-20 -77.89 -12.53 59.99 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.274 169.277 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -59.93 -30.79 69.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.296 177.313 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 16.2 mm-40 -53.05 -37.72 61.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.107 . . . . 0.0 110.313 174.038 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 85.21 40.15 8.1 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 177.701 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 28.8 mmt180 -88.7 -44.87 10.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 0.722 . . . . 0.0 110.318 -179.862 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 1.4 mt -110.28 153.81 43.19 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.351 179.393 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 148.0 34.95 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.525 1.802 . . . . 0.0 110.993 -174.789 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 61.0 p -151.36 63.69 0.89 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 110.042 -177.2 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -67.85 146.25 53.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -177.832 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 1.4 m 78.07 -61.44 0.39 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 110.044 178.005 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 158.89 51.69 0.01 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.513 1.133 . . . . 0.0 110.972 -179.511 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 48.2 ttp180 -88.66 137.89 31.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 0.767 . . . . 0.0 110.316 -172.428 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 2.3 m -94.99 156.26 16.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 -174.856 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 61.9 m95 -132.87 142.44 48.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.463 1.102 . . . . 0.0 108.067 -178.608 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 91.0 mtt-85 -132.7 149.11 52.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 -179.207 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -114.73 165.64 12.59 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.462 1.101 . . . . 0.0 110.3 -174.535 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -160.01 150.5 18.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 174.194 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 19.3 m-20 -68.51 146.78 52.81 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -175.562 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 22.4 mm -123.41 138.14 54.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.328 166.67 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 57.8 97.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.243 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -142.33 86.93 1.99 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 0.0 111.005 -178.034 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 90.0 t -107.78 -56.67 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 177.163 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 3.1 m -166.73 139.55 3.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.145 . . . . 0.0 110.033 176.849 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 147.27 -144.56 12.69 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.471 1.107 . . . . 0.0 111.011 179.1 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 61.7 m-85 -80.93 -179.2 7.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 0.768 . . . . 0.0 111.059 -179.064 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 17.1 mmm180 -59.7 163.7 4.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 110.332 174.913 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 14.1 p-10 -61.78 105.38 0.55 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 -174.442 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -82.43 -42.41 18.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 168.404 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -87.24 130.46 34.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.293 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 82.1 mtt85 -135.42 152.72 51.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.085 . . . . 0.0 110.345 -174.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 8.4 tp -111.49 124.69 52.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.342 162.526 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 13.0 t -124.39 117.53 50.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -171.288 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 42.0 p90 -130.2 154.38 47.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.987 -168.079 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 41.6 p -90.0 -179.5 5.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.979 -171.518 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 66.0 m -70.05 -37.37 75.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.96 -179.433 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -97.42 13.83 28.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.568 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 34.1 m95 74.07 49.01 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 107.964 160.793 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 10.2 mt -93.58 122.55 36.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 158.587 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 19.7 mt -111.91 133.3 58.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -159.676 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 62.4 m-85 -140.82 152.72 45.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 177.4 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 17.5 ptmt -116.27 158.85 22.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -177.833 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.5 t -152.09 147.65 26.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.4 170.871 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 8.8 p -122.35 3.07 9.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.577 1.173 . . . . 0.0 110.416 166.505 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -115.5 33.82 5.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -162.389 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . 0.452 ' O ' ' C ' ' A' ' 102' ' ' TYR . 17.4 t-80 65.2 50.43 1.8 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.572 174.486 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.452 ' C ' ' O ' ' A' ' 101' ' ' HIS . 8.4 p90 29.08 57.81 0.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.968 -172.315 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -96.18 -47.21 6.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 167.813 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 13.6 p -129.69 167.83 17.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.409 170.713 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.6 m-85 -140.28 162.44 35.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 111.007 -176.625 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 48.4 m -141.43 139.28 33.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 0.0 110.403 169.69 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 17.9 ttm180 -69.16 137.01 52.98 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 110.357 179.807 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.817 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -96.13 -41.68 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.1 . . . . 0.0 109.3 -179.678 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 15.8 ptm180 . . . . . 0 C--O 1.25 1.092 0 CA-C-O 116.992 -1.48 . . . . 0.0 110.32 175.293 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.0 m -137.4 60.98 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.57 1.169 . . . . 0.0 109.288 176.845 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 4.8 mt -125.28 129.96 73.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.255 -179.912 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 24.4 p-10 -159.26 38.88 0.21 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 -166.264 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 53.8 p -133.2 154.76 50.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 110.4 174.386 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 80.3 m-85 -62.29 -48.4 80.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 111.0 -173.605 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -69.33 -37.94 77.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.903 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.98 -54.79 19.54 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.502 1.126 . . . . 0.0 111.033 -171.189 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 74.9 t -63.86 -40.8 90.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 0.757 . . . . 0.0 109.356 -179.24 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.78 -41.42 77.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.706 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.58 -38.66 87.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.311 -177.369 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 31.0 t80 -70.08 -34.14 72.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 0.0 111.013 -175.928 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.4 mt -56.64 -56.46 21.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 171.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 6.1 mm -54.74 -41.11 54.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 109.342 -177.428 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 20.6 ttt85 -68.74 -66.12 0.61 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.295 -172.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 5.8 m-30 -91.83 -4.91 54.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 -168.153 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 61.06 37.79 17.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 -178.025 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.9 ptp180 -168.69 173.32 7.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.28 169.146 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 43.0 mt -69.77 165.81 38.09 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 172.883 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 165.82 30.57 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 111.046 162.582 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 32.8 t70 -90.21 4.42 50.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 109.343 -167.314 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 28.2 p-10 -75.04 -17.09 60.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 178.012 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 53.9 m-85 -95.27 116.3 28.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.978 179.353 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 15.7 pt -92.61 168.96 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 165.209 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 p -89.27 167.91 12.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.415 178.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 6.1 mtpm? -54.67 -41.2 69.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 175.542 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 39.6 m -59.44 -39.96 85.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.028 -171.881 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 54.4 mm-40 -74.01 -42.43 60.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -174.517 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.19 -44.61 83.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 175.257 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.06 -41.04 91.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.095 . . . . 0.0 109.989 -173.852 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.95 -38.88 76.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 109.337 -178.783 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 38.6 mt -73.43 -24.56 60.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -177.04 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 114.75 36.94 1.21 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.509 1.131 . . . . 0.0 110.987 174.022 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 20.4 t90 -85.17 134.06 34.18 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 172.552 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 17.3 t -104.31 -21.75 5.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -161.338 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 62.69 33.74 15.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 177.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 26.5 t -164.85 -64.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.987 177.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 60.4 mtpt -94.0 -70.02 0.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 109.319 -173.454 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -71.7 120.75 8.31 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.468 1.105 . . . . 0.0 111.015 179.105 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -73.38 169.28 17.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.327 -179.432 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . . . . . . . . . 18.8 tp -72.3 -61.25 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 -166.043 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -58.15 -22.06 49.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.273 -165.778 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 43.0 tt0 -55.71 -57.03 13.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.294 176.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 3.0 p -99.05 -27.6 3.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 109.296 -164.568 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -129.11 85.96 58.37 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 173.038 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 137.12 21.37 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.464 1.771 . . . . 0.0 111.031 -177.689 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 82.41 26.83 45.86 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.426 1.078 . . . . 0.0 111.029 164.948 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.52 163.78 38.9 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.538 0.787 . . . . 0.0 109.33 171.551 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.9 m -131.0 -178.88 5.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 0.0 109.963 178.259 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 28.7 mm -87.04 133.17 30.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 175.926 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -173.51 162.19 33.12 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.535 1.147 . . . . 0.0 110.99 168.639 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 89.02 9.06 68.2 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.478 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -97.02 152.93 18.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 0.746 . . . . 0.0 109.288 -179.165 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 88.6 t -80.6 149.96 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -165.713 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . . . . . . . . . 12.1 t80 -112.37 151.04 30.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 111.03 -173.237 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 29.0 t -81.9 76.79 8.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 110.009 -173.459 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 23.1 t-20 -88.19 77.3 8.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 170.564 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 5.8 ptm180 -169.42 53.11 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.13 . . . . 0.0 110.278 -177.258 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -154.13 -57.44 0.11 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 1.138 . . . . 0.0 110.326 -171.422 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 147.16 64.6 0.01 OUTLIER Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -179.55 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 95.3 mtt180 -135.03 -75.98 0.45 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 0.794 . . . . 0.0 110.339 -164.359 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 2.9 mt -109.98 155.12 42.19 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 179.213 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -171.67 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.454 1.765 . . . . 0.0 111.014 -175.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 25.4 m 57.33 67.16 1.01 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.977 177.2 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' ALA . . . . . . . . . . . . . . . -113.16 56.76 0.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 176.005 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.5 t -151.27 51.58 0.84 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.966 -174.25 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 110.49 -15.96 29.43 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.453 1.096 . . . . 0.0 110.992 169.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 25.5 ttp180 -95.99 138.43 33.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 0.773 . . . . 0.0 110.323 179.03 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 3.4 m -94.75 161.49 14.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.415 -160.912 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' TRP . . . . . . . . . . . . . 81.7 m95 -131.19 142.77 50.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 107.975 173.149 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 67.1 mtt85 -140.14 144.3 36.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.273 177.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 9.7 pt-20 -107.84 163.11 13.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 110.296 -177.314 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -157.63 151.1 23.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.264 175.579 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 69.9 m-20 -72.09 144.79 48.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.127 . . . . 0.0 109.313 -177.154 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 13.2 mm -124.06 142.64 40.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 166.164 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' ASN . . . . . . . . . . . . . 80.4 m-20 57.75 98.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.291 176.114 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' TYR . . . . . . . . . . . . . 2.0 p90 -135.59 84.98 2.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.541 1.15 . . . . 0.0 111.016 178.337 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 62.3 t -107.54 -47.41 8.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 173.669 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 72.2 p -73.31 152.45 40.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 110.018 169.212 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -77.62 -115.61 0.17 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.532 1.145 . . . . 0.0 110.995 179.108 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' PHE . . . . . . . . . . . . . 95.1 m-85 52.05 -175.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 0.768 . . . . 0.0 111.001 179.542 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' ARG . . . . . . . . . . . . . 11.6 mmm180 -67.52 150.25 49.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.271 174.625 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 21.8 p-10 -73.36 147.21 44.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.28 172.526 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' ALA . . . . . . . . . . . . . . . -143.04 -61.49 0.42 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.339 -176.509 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -67.79 119.65 12.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 177.672 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 10.8 mtm180 -145.93 160.55 41.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.278 -163.919 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.8 tt -132.3 133.3 43.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 177.595 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.5 t -119.84 127.62 75.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -171.63 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' TYR . . . . . . . . . . . . . 51.8 p90 -130.2 149.54 51.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.957 -175.687 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' SER . . . . . . . . . . . . . 68.5 p -92.24 177.02 6.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.973 -178.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 33.4 m -60.1 -43.2 95.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.991 -178.84 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' ASP . . . . . . . . . . . . . 11.9 p-10 -94.29 14.24 20.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 0.0 109.317 -176.771 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' TRP . . . . . . . . . . . . . 10.6 m95 70.75 52.19 0.31 Allowed 'General case' 0 C--N 1.324 -0.509 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 165.659 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -93.72 120.86 34.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.507 1.13 . . . . 0.0 109.255 157.882 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' ILE . . . . . . . . . . . . . 12.8 mt -119.92 131.15 73.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 -156.354 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . . . . . . . . . 75.3 m-85 -138.75 148.69 44.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 111.016 173.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 18.4 ptpt -106.47 160.24 15.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.876 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 4.1 t -154.96 129.28 9.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 110.347 171.183 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' THR . . . . . . . . . . . . . 33.4 p -101.9 -3.47 27.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.418 170.692 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 100' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -115.16 10.77 16.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.313 -160.652 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 101' ' ' HIS . . . . . . . . . . . . . 26.9 t-80 62.4 63.72 1.01 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.5 1.125 . . . . 0.0 109.589 172.812 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 56.01 44.48 25.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 170.653 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -100.13 -52.6 3.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 163.843 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.8 p -131.91 173.8 10.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 0.0 110.384 173.76 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 62.9 m-85 -140.04 159.53 41.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 111.006 178.333 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 106' ' ' THR . . . . . . . . . . . . . 56.5 m -137.34 130.72 31.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.38 173.575 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 62.7 ttt180 -77.73 131.57 37.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.267 -175.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 108' ' ' ILE . . . . . 0.802 ' C ' HD12 ' A' ' 108' ' ' ILE . 0.2 OUTLIER -111.73 -37.21 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -178.5 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 109' ' ' ARG . . . . . . . . . . . . . 4.4 tmt_? . . . . . 0 C--O 1.25 1.091 0 CA-C-O 116.988 -1.482 . . . . 0.0 110.297 159.592 . . . . . . . . 0 0 . 1 stop_ save_